[CP2K-user] OT: Bad covergence performance
ma...@gmail.com
ma455... at gmail.com
Sat Apr 24 03:40:45 UTC 2021
Dear cp2k developers and users,
I'm a new user of cp2k 8.1.
I'm currently calculating a 1000 atoms system. However, OT does not perform
very well.
When I use outer-scf method (please have a look of attached
si-pbe-01-Outer-SCF-out.txt), the first inner-scf cycle performs pretty
well, but the following outer-scf cycle makes the SCF covergence terrible.
When I do not use outer-scf method (please have a look of attached
si-pbe-01-No-Outer-SCF-out.txt), the first SCF cycle converges in 151
steps. However, the following SCF cycle perfoms bad again.
Use DIAGONALIZATION
<https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/SCF/DIAGONALIZATION.html> method
can give much better performance. But because I need to do HSE06
calculation later, OT is necessary.
Could someone please provide me some suggestions on improving the OT
performance? Thanks!
Regards,
Hongyang
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#Generated by Multiwfn
&GLOBAL
PROJECT si-pbe-01
PRINT_LEVEL MEDIUM
RUN_TYPE CELL_OPT
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&SUBSYS
&CELL
A 27.15440000 0.00000000 0.00000000
B 0.00000000 27.15440000 0.00000000
C 0.00000000 0.00000000 27.15440000
PERIODIC XYZ #Direction of applied PBC (geometry aspect)
&END CELL
&COORD
Si 0.67886000 0.67886000 0.67886000
Si 2.03658000 2.03658000 4.75202000
Si 4.75202000 2.03658000 2.03658000
Si 2.03658000 4.75202000 2.03658000
Si 0.67886000 3.39430000 3.39430000
Si 3.39430000 0.67886000 3.39430000
Si 3.39430000 3.39430000 0.67886000
Si 4.75202000 4.75202000 4.75202000
Si 0.67886000 0.67886000 6.10974000
Si 2.03658000 2.03658000 10.18290000
Si 4.75202000 2.03658000 7.46746000
Si 2.03658000 4.75202000 7.46746000
Si 0.67886000 3.39430000 8.82518000
Si 3.39430000 0.67886000 8.82518000
Si 3.39430000 3.39430000 6.10974000
Si 4.75202000 4.75202000 10.18290000
Si 0.67886000 0.67886000 11.54062000
Si 2.03658000 2.03658000 15.61378000
Si 4.75202000 2.03658000 12.89834000
Si 2.03658000 4.75202000 12.89834000
Si 0.67886000 3.39430000 14.25606000
Si 3.39430000 0.67886000 14.25606000
Si 3.39430000 3.39430000 11.54062000
Si 4.75202000 4.75202000 15.61378000
Si 0.67886000 0.67886000 16.97150000
Si 2.03658000 2.03658000 21.04466000
Si 4.75202000 2.03658000 18.32922000
Si 2.03658000 4.75202000 18.32922000
Si 0.67886000 3.39430000 19.68694000
Si 3.39430000 0.67886000 19.68694000
Si 3.39430000 3.39430000 16.97150000
Si 4.75202000 4.75202000 21.04466000
Si 0.67886000 0.67886000 22.40238000
Si 2.03658000 2.03658000 26.47554000
Si 4.75202000 2.03658000 23.76010000
Si 2.03658000 4.75202000 23.76010000
Si 0.67886000 3.39430000 25.11782000
Si 3.39430000 0.67886000 25.11782000
Si 3.39430000 3.39430000 22.40238000
Si 4.75202000 4.75202000 26.47554000
Si 0.67886000 6.10974000 0.67886000
Si 2.03658000 7.46746000 4.75202000
Si 4.75202000 7.46746000 2.03658000
Si 2.03658000 10.18290000 2.03658000
Si 0.67886000 8.82518000 3.39430000
Si 3.39430000 6.10974000 3.39430000
Si 3.39430000 8.82518000 0.67886000
Si 4.75202000 10.18290000 4.75202000
Si 0.67886000 6.10974000 6.10974000
Si 2.03658000 7.46746000 10.18290000
Si 4.75202000 7.46746000 7.46746000
Si 2.03658000 10.18290000 7.46746000
Si 0.67886000 8.82518000 8.82518000
Si 3.39430000 6.10974000 8.82518000
Si 3.39430000 8.82518000 6.10974000
Si 4.75202000 10.18290000 10.18290000
Si 0.67886000 6.10974000 11.54062000
Si 2.03658000 7.46746000 15.61378000
Si 4.75202000 7.46746000 12.89834000
Si 2.03658000 10.18290000 12.89834000
Si 0.67886000 8.82518000 14.25606000
Si 3.39430000 6.10974000 14.25606000
Si 3.39430000 8.82518000 11.54062000
Si 4.75202000 10.18290000 15.61378000
Si 0.67886000 6.10974000 16.97150000
Si 2.03658000 7.46746000 21.04466000
Si 4.75202000 7.46746000 18.32922000
Si 2.03658000 10.18290000 18.32922000
Si 0.67886000 8.82518000 19.68694000
Si 3.39430000 6.10974000 19.68694000
Si 3.39430000 8.82518000 16.97150000
Si 4.75202000 10.18290000 21.04466000
Si 0.67886000 6.10974000 22.40238000
Si 2.03658000 7.46746000 26.47554000
Si 4.75202000 7.46746000 23.76010000
Si 2.03658000 10.18290000 23.76010000
Si 0.67886000 8.82518000 25.11782000
Si 3.39430000 6.10974000 25.11782000
Si 3.39430000 8.82518000 22.40238000
Si 4.75202000 10.18290000 26.47554000
Si 0.67886000 11.54062000 0.67886000
Si 2.03658000 12.89834000 4.75202000
Si 4.75202000 12.89834000 2.03658000
Si 2.03658000 15.61378000 2.03658000
Si 0.67886000 14.25606000 3.39430000
Si 3.39430000 11.54062000 3.39430000
Si 3.39430000 14.25606000 0.67886000
Si 4.75202000 15.61378000 4.75202000
Si 0.67886000 11.54062000 6.10974000
Si 2.03658000 12.89834000 10.18290000
Si 4.75202000 12.89834000 7.46746000
Si 2.03658000 15.61378000 7.46746000
Si 0.67886000 14.25606000 8.82518000
Si 3.39430000 11.54062000 8.82518000
Si 3.39430000 14.25606000 6.10974000
Si 4.75202000 15.61378000 10.18290000
Si 0.67886000 11.54062000 11.54062000
Si 2.03658000 12.89834000 15.61378000
Si 4.75202000 12.89834000 12.89834000
Si 2.03658000 15.61378000 12.89834000
Si 0.67886000 14.25606000 14.25606000
Si 3.39430000 11.54062000 14.25606000
Si 3.39430000 14.25606000 11.54062000
Si 4.75202000 15.61378000 15.61378000
Si 0.67886000 11.54062000 16.97150000
Si 2.03658000 12.89834000 21.04466000
Si 4.75202000 12.89834000 18.32922000
Si 2.03658000 15.61378000 18.32922000
Si 0.67886000 14.25606000 19.68694000
Si 3.39430000 11.54062000 19.68694000
Si 3.39430000 14.25606000 16.97150000
Si 4.75202000 15.61378000 21.04466000
Si 0.67886000 11.54062000 22.40238000
Si 2.03658000 12.89834000 26.47554000
Si 4.75202000 12.89834000 23.76010000
Si 2.03658000 15.61378000 23.76010000
Si 0.67886000 14.25606000 25.11782000
Si 3.39430000 11.54062000 25.11782000
Si 3.39430000 14.25606000 22.40238000
Si 4.75202000 15.61378000 26.47554000
Si 0.67886000 16.97150000 0.67886000
Si 2.03658000 18.32922000 4.75202000
Si 4.75202000 18.32922000 2.03658000
Si 2.03658000 21.04466000 2.03658000
Si 0.67886000 19.68694000 3.39430000
Si 3.39430000 16.97150000 3.39430000
Si 3.39430000 19.68694000 0.67886000
Si 4.75202000 21.04466000 4.75202000
Si 0.67886000 16.97150000 6.10974000
Si 2.03658000 18.32922000 10.18290000
Si 4.75202000 18.32922000 7.46746000
Si 2.03658000 21.04466000 7.46746000
Si 0.67886000 19.68694000 8.82518000
Si 3.39430000 16.97150000 8.82518000
Si 3.39430000 19.68694000 6.10974000
Si 4.75202000 21.04466000 10.18290000
Si 0.67886000 16.97150000 11.54062000
Si 2.03658000 18.32922000 15.61378000
Si 4.75202000 18.32922000 12.89834000
Si 2.03658000 21.04466000 12.89834000
Si 0.67886000 19.68694000 14.25606000
Si 3.39430000 16.97150000 14.25606000
Si 3.39430000 19.68694000 11.54062000
Si 4.75202000 21.04466000 15.61378000
Si 0.67886000 16.97150000 16.97150000
Si 2.03658000 18.32922000 21.04466000
Si 4.75202000 18.32922000 18.32922000
Si 2.03658000 21.04466000 18.32922000
Si 0.67886000 19.68694000 19.68694000
Si 3.39430000 16.97150000 19.68694000
Si 3.39430000 19.68694000 16.97150000
Si 4.75202000 21.04466000 21.04466000
Si 0.67886000 16.97150000 22.40238000
Si 2.03658000 18.32922000 26.47554000
Si 4.75202000 18.32922000 23.76010000
Si 2.03658000 21.04466000 23.76010000
Si 0.67886000 19.68694000 25.11782000
Si 3.39430000 16.97150000 25.11782000
Si 3.39430000 19.68694000 22.40238000
Si 4.75202000 21.04466000 26.47554000
Si 0.67886000 22.40238000 0.67886000
Si 2.03658000 23.76010000 4.75202000
Si 4.75202000 23.76010000 2.03658000
Si 2.03658000 26.47554000 2.03658000
Si 0.67886000 25.11782000 3.39430000
Si 3.39430000 22.40238000 3.39430000
Si 3.39430000 25.11782000 0.67886000
Si 4.75202000 26.47554000 4.75202000
Si 0.67886000 22.40238000 6.10974000
Si 2.03658000 23.76010000 10.18290000
Si 4.75202000 23.76010000 7.46746000
Si 2.03658000 26.47554000 7.46746000
Si 0.67886000 25.11782000 8.82518000
Si 3.39430000 22.40238000 8.82518000
Si 3.39430000 25.11782000 6.10974000
Si 4.75202000 26.47554000 10.18290000
Si 0.67886000 22.40238000 11.54062000
Si 2.03658000 23.76010000 15.61378000
Si 4.75202000 23.76010000 12.89834000
Si 2.03658000 26.47554000 12.89834000
Si 0.67886000 25.11782000 14.25606000
Si 3.39430000 22.40238000 14.25606000
Si 3.39430000 25.11782000 11.54062000
Si 4.75202000 26.47554000 15.61378000
Si 0.67886000 22.40238000 16.97150000
Si 2.03658000 23.76010000 21.04466000
Si 4.75202000 23.76010000 18.32922000
Si 2.03658000 26.47554000 18.32922000
Si 0.67886000 25.11782000 19.68694000
Si 3.39430000 22.40238000 19.68694000
Si 3.39430000 25.11782000 16.97150000
Si 4.75202000 26.47554000 21.04466000
Si 0.67886000 22.40238000 22.40238000
Si 2.03658000 23.76010000 26.47554000
Si 4.75202000 23.76010000 23.76010000
Si 2.03658000 26.47554000 23.76010000
Si 0.67886000 25.11782000 25.11782000
Si 3.39430000 22.40238000 25.11782000
Si 3.39430000 25.11782000 22.40238000
Si 4.75202000 26.47554000 26.47554000
Si 6.10974000 0.67886000 0.67886000
Si 7.46746000 2.03658000 4.75202000
Si 10.18290000 2.03658000 2.03658000
Si 7.46746000 4.75202000 2.03658000
Si 6.10974000 3.39430000 3.39430000
Si 8.82518000 0.67886000 3.39430000
Si 8.82518000 3.39430000 0.67886000
Si 10.18290000 4.75202000 4.75202000
Si 6.10974000 0.67886000 6.10974000
Si 7.46746000 2.03658000 10.18290000
Si 10.18290000 2.03658000 7.46746000
Si 7.46746000 4.75202000 7.46746000
Si 6.10974000 3.39430000 8.82518000
Si 8.82518000 0.67886000 8.82518000
Si 8.82518000 3.39430000 6.10974000
Si 10.18290000 4.75202000 10.18290000
Si 6.10974000 0.67886000 11.54062000
Si 7.46746000 2.03658000 15.61378000
Si 10.18290000 2.03658000 12.89834000
Si 7.46746000 4.75202000 12.89834000
Si 6.10974000 3.39430000 14.25606000
Si 8.82518000 0.67886000 14.25606000
Si 8.82518000 3.39430000 11.54062000
Si 10.18290000 4.75202000 15.61378000
Si 6.10974000 0.67886000 16.97150000
Si 7.46746000 2.03658000 21.04466000
Si 10.18290000 2.03658000 18.32922000
Si 7.46746000 4.75202000 18.32922000
Si 6.10974000 3.39430000 19.68694000
Si 8.82518000 0.67886000 19.68694000
Si 8.82518000 3.39430000 16.97150000
Si 10.18290000 4.75202000 21.04466000
Si 6.10974000 0.67886000 22.40238000
Si 7.46746000 2.03658000 26.47554000
Si 10.18290000 2.03658000 23.76010000
Si 7.46746000 4.75202000 23.76010000
Si 6.10974000 3.39430000 25.11782000
Si 8.82518000 0.67886000 25.11782000
Si 8.82518000 3.39430000 22.40238000
Si 10.18290000 4.75202000 26.47554000
Si 6.10974000 6.10974000 0.67886000
Si 7.46746000 7.46746000 4.75202000
Si 10.18290000 7.46746000 2.03658000
Si 7.46746000 10.18290000 2.03658000
Si 6.10974000 8.82518000 3.39430000
Si 8.82518000 6.10974000 3.39430000
Si 8.82518000 8.82518000 0.67886000
Si 10.18290000 10.18290000 4.75202000
Si 6.10974000 6.10974000 6.10974000
Si 7.46746000 7.46746000 10.18290000
Si 10.18290000 7.46746000 7.46746000
Si 7.46746000 10.18290000 7.46746000
Si 6.10974000 8.82518000 8.82518000
Si 8.82518000 6.10974000 8.82518000
Si 8.82518000 8.82518000 6.10974000
Si 10.18290000 10.18290000 10.18290000
Si 6.10974000 6.10974000 11.54062000
Si 7.46746000 7.46746000 15.61378000
Si 10.18290000 7.46746000 12.89834000
Si 7.46746000 10.18290000 12.89834000
Si 6.10974000 8.82518000 14.25606000
Si 8.82518000 6.10974000 14.25606000
Si 8.82518000 8.82518000 11.54062000
Si 10.18290000 10.18290000 15.61378000
Si 6.10974000 6.10974000 16.97150000
Si 7.46746000 7.46746000 21.04466000
Si 10.18290000 7.46746000 18.32922000
Si 7.46746000 10.18290000 18.32922000
Si 6.10974000 8.82518000 19.68694000
Si 8.82518000 6.10974000 19.68694000
Si 8.82518000 8.82518000 16.97150000
Si 10.18290000 10.18290000 21.04466000
Si 6.10974000 6.10974000 22.40238000
Si 7.46746000 7.46746000 26.47554000
Si 10.18290000 7.46746000 23.76010000
Si 7.46746000 10.18290000 23.76010000
Si 6.10974000 8.82518000 25.11782000
Si 8.82518000 6.10974000 25.11782000
Si 8.82518000 8.82518000 22.40238000
Si 10.18290000 10.18290000 26.47554000
Si 6.10974000 11.54062000 0.67886000
Si 7.46746000 12.89834000 4.75202000
Si 10.18290000 12.89834000 2.03658000
Si 7.46746000 15.61378000 2.03658000
Si 6.10974000 14.25606000 3.39430000
Si 8.82518000 11.54062000 3.39430000
Si 8.82518000 14.25606000 0.67886000
Si 10.18290000 15.61378000 4.75202000
Si 6.10974000 11.54062000 6.10974000
Si 7.46746000 12.89834000 10.18290000
Si 10.18290000 12.89834000 7.46746000
Si 7.46746000 15.61378000 7.46746000
Si 6.10974000 14.25606000 8.82518000
Si 8.82518000 11.54062000 8.82518000
Si 8.82518000 14.25606000 6.10974000
Si 10.18290000 15.61378000 10.18290000
Si 6.10974000 11.54062000 11.54062000
Si 7.46746000 12.89834000 15.61378000
Si 10.18290000 12.89834000 12.89834000
Si 7.46746000 15.61378000 12.89834000
Si 6.10974000 14.25606000 14.25606000
Si 8.82518000 11.54062000 14.25606000
Si 8.82518000 14.25606000 11.54062000
Si 10.18290000 15.61378000 15.61378000
Si 6.10974000 11.54062000 16.97150000
Si 7.46746000 12.89834000 21.04466000
Si 10.18290000 12.89834000 18.32922000
Si 7.46746000 15.61378000 18.32922000
Si 6.10974000 14.25606000 19.68694000
Si 8.82518000 11.54062000 19.68694000
Si 8.82518000 14.25606000 16.97150000
Si 10.18290000 15.61378000 21.04466000
Si 6.10974000 11.54062000 22.40238000
Si 7.46746000 12.89834000 26.47554000
Si 10.18290000 12.89834000 23.76010000
Si 7.46746000 15.61378000 23.76010000
Si 6.10974000 14.25606000 25.11782000
Si 8.82518000 11.54062000 25.11782000
Si 8.82518000 14.25606000 22.40238000
Si 10.18290000 15.61378000 26.47554000
Si 6.10974000 16.97150000 0.67886000
Si 7.46746000 18.32922000 4.75202000
Si 10.18290000 18.32922000 2.03658000
Si 7.46746000 21.04466000 2.03658000
Si 6.10974000 19.68694000 3.39430000
Si 8.82518000 16.97150000 3.39430000
Si 8.82518000 19.68694000 0.67886000
Si 10.18290000 21.04466000 4.75202000
Si 6.10974000 16.97150000 6.10974000
Si 7.46746000 18.32922000 10.18290000
Si 10.18290000 18.32922000 7.46746000
Si 7.46746000 21.04466000 7.46746000
Si 6.10974000 19.68694000 8.82518000
Si 8.82518000 16.97150000 8.82518000
Si 8.82518000 19.68694000 6.10974000
Si 10.18290000 21.04466000 10.18290000
Si 6.10974000 16.97150000 11.54062000
Si 7.46746000 18.32922000 15.61378000
Si 10.18290000 18.32922000 12.89834000
Si 7.46746000 21.04466000 12.89834000
Si 6.10974000 19.68694000 14.25606000
Si 8.82518000 16.97150000 14.25606000
Si 8.82518000 19.68694000 11.54062000
Si 10.18290000 21.04466000 15.61378000
Si 6.10974000 16.97150000 16.97150000
Si 7.46746000 18.32922000 21.04466000
Si 10.18290000 18.32922000 18.32922000
Si 7.46746000 21.04466000 18.32922000
Si 6.10974000 19.68694000 19.68694000
Si 8.82518000 16.97150000 19.68694000
Si 8.82518000 19.68694000 16.97150000
Si 10.18290000 21.04466000 21.04466000
Si 6.10974000 16.97150000 22.40238000
Si 7.46746000 18.32922000 26.47554000
Si 10.18290000 18.32922000 23.76010000
Si 7.46746000 21.04466000 23.76010000
Si 6.10974000 19.68694000 25.11782000
Si 8.82518000 16.97150000 25.11782000
Si 8.82518000 19.68694000 22.40238000
Si 10.18290000 21.04466000 26.47554000
Si 6.10974000 22.40238000 0.67886000
Si 7.46746000 23.76010000 4.75202000
Si 10.18290000 23.76010000 2.03658000
Si 7.46746000 26.47554000 2.03658000
Si 6.10974000 25.11782000 3.39430000
Si 8.82518000 22.40238000 3.39430000
Si 8.82518000 25.11782000 0.67886000
Si 10.18290000 26.47554000 4.75202000
Si 6.10974000 22.40238000 6.10974000
Si 7.46746000 23.76010000 10.18290000
Si 10.18290000 23.76010000 7.46746000
Si 7.46746000 26.47554000 7.46746000
Si 6.10974000 25.11782000 8.82518000
Si 8.82518000 22.40238000 8.82518000
Si 8.82518000 25.11782000 6.10974000
Si 10.18290000 26.47554000 10.18290000
Si 6.10974000 22.40238000 11.54062000
Si 7.46746000 23.76010000 15.61378000
Si 10.18290000 23.76010000 12.89834000
Si 7.46746000 26.47554000 12.89834000
Si 6.10974000 25.11782000 14.25606000
Si 8.82518000 22.40238000 14.25606000
Si 8.82518000 25.11782000 11.54062000
Si 10.18290000 26.47554000 15.61378000
Si 6.10974000 22.40238000 16.97150000
Si 7.46746000 23.76010000 21.04466000
Si 10.18290000 23.76010000 18.32922000
Si 7.46746000 26.47554000 18.32922000
Si 6.10974000 25.11782000 19.68694000
Si 8.82518000 22.40238000 19.68694000
Si 8.82518000 25.11782000 16.97150000
Si 10.18290000 26.47554000 21.04466000
Si 6.10974000 22.40238000 22.40238000
Si 7.46746000 23.76010000 26.47554000
Si 10.18290000 23.76010000 23.76010000
Si 7.46746000 26.47554000 23.76010000
Si 6.10974000 25.11782000 25.11782000
Si 8.82518000 22.40238000 25.11782000
Si 8.82518000 25.11782000 22.40238000
Si 10.18290000 26.47554000 26.47554000
Si 11.54062000 0.67886000 0.67886000
Si 12.89834000 2.03658000 4.75202000
Si 15.61378000 2.03658000 2.03658000
Si 12.89834000 4.75202000 2.03658000
Si 11.54062000 3.39430000 3.39430000
Si 14.25606000 0.67886000 3.39430000
Si 14.25606000 3.39430000 0.67886000
Si 15.61378000 4.75202000 4.75202000
Si 11.54062000 0.67886000 6.10974000
Si 12.89834000 2.03658000 10.18290000
Si 15.61378000 2.03658000 7.46746000
Si 12.89834000 4.75202000 7.46746000
Si 11.54062000 3.39430000 8.82518000
Si 14.25606000 0.67886000 8.82518000
Si 14.25606000 3.39430000 6.10974000
Si 15.61378000 4.75202000 10.18290000
Si 11.54062000 0.67886000 11.54062000
Si 12.89834000 2.03658000 15.61378000
Si 15.61378000 2.03658000 12.89834000
Si 12.89834000 4.75202000 12.89834000
Si 11.54062000 3.39430000 14.25606000
Si 14.25606000 0.67886000 14.25606000
Si 14.25606000 3.39430000 11.54062000
Si 15.61378000 4.75202000 15.61378000
Si 11.54062000 0.67886000 16.97150000
Si 12.89834000 2.03658000 21.04466000
Si 15.61378000 2.03658000 18.32922000
Si 12.89834000 4.75202000 18.32922000
Si 11.54062000 3.39430000 19.68694000
Si 14.25606000 0.67886000 19.68694000
Si 14.25606000 3.39430000 16.97150000
Si 15.61378000 4.75202000 21.04466000
Si 11.54062000 0.67886000 22.40238000
Si 12.89834000 2.03658000 26.47554000
Si 15.61378000 2.03658000 23.76010000
Si 12.89834000 4.75202000 23.76010000
Si 11.54062000 3.39430000 25.11782000
Si 14.25606000 0.67886000 25.11782000
Si 14.25606000 3.39430000 22.40238000
Si 15.61378000 4.75202000 26.47554000
Si 11.54062000 6.10974000 0.67886000
Si 12.89834000 7.46746000 4.75202000
Si 15.61378000 7.46746000 2.03658000
Si 12.89834000 10.18290000 2.03658000
Si 11.54062000 8.82518000 3.39430000
Si 14.25606000 6.10974000 3.39430000
Si 14.25606000 8.82518000 0.67886000
Si 15.61378000 10.18290000 4.75202000
Si 11.54062000 6.10974000 6.10974000
Si 12.89834000 7.46746000 10.18290000
Si 15.61378000 7.46746000 7.46746000
Si 12.89834000 10.18290000 7.46746000
Si 11.54062000 8.82518000 8.82518000
Si 14.25606000 6.10974000 8.82518000
Si 14.25606000 8.82518000 6.10974000
Si 15.61378000 10.18290000 10.18290000
Si 11.54062000 6.10974000 11.54062000
Si 12.89834000 7.46746000 15.61378000
Si 15.61378000 7.46746000 12.89834000
Si 12.89834000 10.18290000 12.89834000
Si 11.54062000 8.82518000 14.25606000
Si 14.25606000 6.10974000 14.25606000
Si 14.25606000 8.82518000 11.54062000
Si 15.61378000 10.18290000 15.61378000
Si 11.54062000 6.10974000 16.97150000
Si 12.89834000 7.46746000 21.04466000
Si 15.61378000 7.46746000 18.32922000
Si 12.89834000 10.18290000 18.32922000
Si 11.54062000 8.82518000 19.68694000
Si 14.25606000 6.10974000 19.68694000
Si 14.25606000 8.82518000 16.97150000
Si 15.61378000 10.18290000 21.04466000
Si 11.54062000 6.10974000 22.40238000
Si 12.89834000 7.46746000 26.47554000
Si 15.61378000 7.46746000 23.76010000
Si 12.89834000 10.18290000 23.76010000
Si 11.54062000 8.82518000 25.11782000
Si 14.25606000 6.10974000 25.11782000
Si 14.25606000 8.82518000 22.40238000
Si 15.61378000 10.18290000 26.47554000
Si 11.54062000 11.54062000 0.67886000
Si 12.89834000 12.89834000 4.75202000
Si 15.61378000 12.89834000 2.03658000
Si 12.89834000 15.61378000 2.03658000
Si 11.54062000 14.25606000 3.39430000
Si 14.25606000 11.54062000 3.39430000
Si 14.25606000 14.25606000 0.67886000
Si 15.61378000 15.61378000 4.75202000
Si 11.54062000 11.54062000 6.10974000
Si 12.89834000 12.89834000 10.18290000
Si 15.61378000 12.89834000 7.46746000
Si 12.89834000 15.61378000 7.46746000
Si 11.54062000 14.25606000 8.82518000
Si 14.25606000 11.54062000 8.82518000
Si 14.25606000 14.25606000 6.10974000
Si 15.61378000 15.61378000 10.18290000
Si 11.54062000 11.54062000 11.54062000
Si 12.89834000 12.89834000 15.61378000
Si 15.61378000 12.89834000 12.89834000
Si 12.89834000 15.61378000 12.89834000
Si 11.54062000 14.25606000 14.25606000
Si 14.25606000 11.54062000 14.25606000
Si 14.25606000 14.25606000 11.54062000
Si 15.61378000 15.61378000 15.61378000
Si 11.54062000 11.54062000 16.97150000
Si 12.89834000 12.89834000 21.04466000
Si 15.61378000 12.89834000 18.32922000
Si 12.89834000 15.61378000 18.32922000
Si 11.54062000 14.25606000 19.68694000
Si 14.25606000 11.54062000 19.68694000
Si 14.25606000 14.25606000 16.97150000
Si 15.61378000 15.61378000 21.04466000
Si 11.54062000 11.54062000 22.40238000
Si 12.89834000 12.89834000 26.47554000
Si 15.61378000 12.89834000 23.76010000
Si 12.89834000 15.61378000 23.76010000
Si 11.54062000 14.25606000 25.11782000
Si 14.25606000 11.54062000 25.11782000
Si 14.25606000 14.25606000 22.40238000
Si 15.61378000 15.61378000 26.47554000
Si 11.54062000 16.97150000 0.67886000
Si 12.89834000 18.32922000 4.75202000
Si 15.61378000 18.32922000 2.03658000
Si 12.89834000 21.04466000 2.03658000
Si 11.54062000 19.68694000 3.39430000
Si 14.25606000 16.97150000 3.39430000
Si 14.25606000 19.68694000 0.67886000
Si 15.61378000 21.04466000 4.75202000
Si 11.54062000 16.97150000 6.10974000
Si 12.89834000 18.32922000 10.18290000
Si 15.61378000 18.32922000 7.46746000
Si 12.89834000 21.04466000 7.46746000
Si 11.54062000 19.68694000 8.82518000
Si 14.25606000 16.97150000 8.82518000
Si 14.25606000 19.68694000 6.10974000
Si 15.61378000 21.04466000 10.18290000
Si 11.54062000 16.97150000 11.54062000
Si 12.89834000 18.32922000 15.61378000
Si 15.61378000 18.32922000 12.89834000
Si 12.89834000 21.04466000 12.89834000
Si 11.54062000 19.68694000 14.25606000
Si 14.25606000 16.97150000 14.25606000
Si 14.25606000 19.68694000 11.54062000
Si 15.61378000 21.04466000 15.61378000
Si 11.54062000 16.97150000 16.97150000
Si 12.89834000 18.32922000 21.04466000
Si 15.61378000 18.32922000 18.32922000
Si 12.89834000 21.04466000 18.32922000
Si 11.54062000 19.68694000 19.68694000
Si 14.25606000 16.97150000 19.68694000
Si 14.25606000 19.68694000 16.97150000
Si 15.61378000 21.04466000 21.04466000
Si 11.54062000 16.97150000 22.40238000
Si 12.89834000 18.32922000 26.47554000
Si 15.61378000 18.32922000 23.76010000
Si 12.89834000 21.04466000 23.76010000
Si 11.54062000 19.68694000 25.11782000
Si 14.25606000 16.97150000 25.11782000
Si 14.25606000 19.68694000 22.40238000
Si 15.61378000 21.04466000 26.47554000
Si 11.54062000 22.40238000 0.67886000
Si 12.89834000 23.76010000 4.75202000
Si 15.61378000 23.76010000 2.03658000
Si 12.89834000 26.47554000 2.03658000
Si 11.54062000 25.11782000 3.39430000
Si 14.25606000 22.40238000 3.39430000
Si 14.25606000 25.11782000 0.67886000
Si 15.61378000 26.47554000 4.75202000
Si 11.54062000 22.40238000 6.10974000
Si 12.89834000 23.76010000 10.18290000
Si 15.61378000 23.76010000 7.46746000
Si 12.89834000 26.47554000 7.46746000
Si 11.54062000 25.11782000 8.82518000
Si 14.25606000 22.40238000 8.82518000
Si 14.25606000 25.11782000 6.10974000
Si 15.61378000 26.47554000 10.18290000
Si 11.54062000 22.40238000 11.54062000
Si 12.89834000 23.76010000 15.61378000
Si 15.61378000 23.76010000 12.89834000
Si 12.89834000 26.47554000 12.89834000
Si 11.54062000 25.11782000 14.25606000
Si 14.25606000 22.40238000 14.25606000
Si 14.25606000 25.11782000 11.54062000
Si 15.61378000 26.47554000 15.61378000
Si 11.54062000 22.40238000 16.97150000
Si 12.89834000 23.76010000 21.04466000
Si 15.61378000 23.76010000 18.32922000
Si 12.89834000 26.47554000 18.32922000
Si 11.54062000 25.11782000 19.68694000
Si 14.25606000 22.40238000 19.68694000
Si 14.25606000 25.11782000 16.97150000
Si 15.61378000 26.47554000 21.04466000
Si 11.54062000 22.40238000 22.40238000
Si 12.89834000 23.76010000 26.47554000
Si 15.61378000 23.76010000 23.76010000
Si 12.89834000 26.47554000 23.76010000
Si 11.54062000 25.11782000 25.11782000
Si 14.25606000 22.40238000 25.11782000
Si 14.25606000 25.11782000 22.40238000
Si 15.61378000 26.47554000 26.47554000
Si 16.97150000 0.67886000 0.67886000
Si 18.32922000 2.03658000 4.75202000
Si 21.04466000 2.03658000 2.03658000
Si 18.32922000 4.75202000 2.03658000
Si 16.97150000 3.39430000 3.39430000
Si 19.68694000 0.67886000 3.39430000
Si 19.68694000 3.39430000 0.67886000
Si 21.04466000 4.75202000 4.75202000
Si 16.97150000 0.67886000 6.10974000
Si 18.32922000 2.03658000 10.18290000
Si 21.04466000 2.03658000 7.46746000
Si 18.32922000 4.75202000 7.46746000
Si 16.97150000 3.39430000 8.82518000
Si 19.68694000 0.67886000 8.82518000
Si 19.68694000 3.39430000 6.10974000
Si 21.04466000 4.75202000 10.18290000
Si 16.97150000 0.67886000 11.54062000
Si 18.32922000 2.03658000 15.61378000
Si 21.04466000 2.03658000 12.89834000
Si 18.32922000 4.75202000 12.89834000
Si 16.97150000 3.39430000 14.25606000
Si 19.68694000 0.67886000 14.25606000
Si 19.68694000 3.39430000 11.54062000
Si 21.04466000 4.75202000 15.61378000
Si 16.97150000 0.67886000 16.97150000
Si 18.32922000 2.03658000 21.04466000
Si 21.04466000 2.03658000 18.32922000
Si 18.32922000 4.75202000 18.32922000
Si 16.97150000 3.39430000 19.68694000
Si 19.68694000 0.67886000 19.68694000
Si 19.68694000 3.39430000 16.97150000
Si 21.04466000 4.75202000 21.04466000
Si 16.97150000 0.67886000 22.40238000
Si 18.32922000 2.03658000 26.47554000
Si 21.04466000 2.03658000 23.76010000
Si 18.32922000 4.75202000 23.76010000
Si 16.97150000 3.39430000 25.11782000
Si 19.68694000 0.67886000 25.11782000
Si 19.68694000 3.39430000 22.40238000
Si 21.04466000 4.75202000 26.47554000
Si 16.97150000 6.10974000 0.67886000
Si 18.32922000 7.46746000 4.75202000
Si 21.04466000 7.46746000 2.03658000
Si 18.32922000 10.18290000 2.03658000
Si 16.97150000 8.82518000 3.39430000
Si 19.68694000 6.10974000 3.39430000
Si 19.68694000 8.82518000 0.67886000
Si 21.04466000 10.18290000 4.75202000
Si 16.97150000 6.10974000 6.10974000
Si 18.32922000 7.46746000 10.18290000
Si 21.04466000 7.46746000 7.46746000
Si 18.32922000 10.18290000 7.46746000
Si 16.97150000 8.82518000 8.82518000
Si 19.68694000 6.10974000 8.82518000
Si 19.68694000 8.82518000 6.10974000
Si 21.04466000 10.18290000 10.18290000
Si 16.97150000 6.10974000 11.54062000
Si 18.32922000 7.46746000 15.61378000
Si 21.04466000 7.46746000 12.89834000
Si 18.32922000 10.18290000 12.89834000
Si 16.97150000 8.82518000 14.25606000
Si 19.68694000 6.10974000 14.25606000
Si 19.68694000 8.82518000 11.54062000
Si 21.04466000 10.18290000 15.61378000
Si 16.97150000 6.10974000 16.97150000
Si 18.32922000 7.46746000 21.04466000
Si 21.04466000 7.46746000 18.32922000
Si 18.32922000 10.18290000 18.32922000
Si 16.97150000 8.82518000 19.68694000
Si 19.68694000 6.10974000 19.68694000
Si 19.68694000 8.82518000 16.97150000
Si 21.04466000 10.18290000 21.04466000
Si 16.97150000 6.10974000 22.40238000
Si 18.32922000 7.46746000 26.47554000
Si 21.04466000 7.46746000 23.76010000
Si 18.32922000 10.18290000 23.76010000
Si 16.97150000 8.82518000 25.11782000
Si 19.68694000 6.10974000 25.11782000
Si 19.68694000 8.82518000 22.40238000
Si 21.04466000 10.18290000 26.47554000
Si 16.97150000 11.54062000 0.67886000
Si 18.32922000 12.89834000 4.75202000
Si 21.04466000 12.89834000 2.03658000
Si 18.32922000 15.61378000 2.03658000
Si 16.97150000 14.25606000 3.39430000
Si 19.68694000 11.54062000 3.39430000
Si 19.68694000 14.25606000 0.67886000
Si 21.04466000 15.61378000 4.75202000
Si 16.97150000 11.54062000 6.10974000
Si 18.32922000 12.89834000 10.18290000
Si 21.04466000 12.89834000 7.46746000
Si 18.32922000 15.61378000 7.46746000
Si 16.97150000 14.25606000 8.82518000
Si 19.68694000 11.54062000 8.82518000
Si 19.68694000 14.25606000 6.10974000
Si 21.04466000 15.61378000 10.18290000
Si 16.97150000 11.54062000 11.54062000
Si 18.32922000 12.89834000 15.61378000
Si 21.04466000 12.89834000 12.89834000
Si 18.32922000 15.61378000 12.89834000
Si 16.97150000 14.25606000 14.25606000
Si 19.68694000 11.54062000 14.25606000
Si 19.68694000 14.25606000 11.54062000
Si 21.04466000 15.61378000 15.61378000
Si 16.97150000 11.54062000 16.97150000
Si 18.32922000 12.89834000 21.04466000
Si 21.04466000 12.89834000 18.32922000
Si 18.32922000 15.61378000 18.32922000
Si 16.97150000 14.25606000 19.68694000
Si 19.68694000 11.54062000 19.68694000
Si 19.68694000 14.25606000 16.97150000
Si 21.04466000 15.61378000 21.04466000
Si 16.97150000 11.54062000 22.40238000
Si 18.32922000 12.89834000 26.47554000
Si 21.04466000 12.89834000 23.76010000
Si 18.32922000 15.61378000 23.76010000
Si 16.97150000 14.25606000 25.11782000
Si 19.68694000 11.54062000 25.11782000
Si 19.68694000 14.25606000 22.40238000
Si 21.04466000 15.61378000 26.47554000
Si 16.97150000 16.97150000 0.67886000
Si 18.32922000 18.32922000 4.75202000
Si 21.04466000 18.32922000 2.03658000
Si 18.32922000 21.04466000 2.03658000
Si 16.97150000 19.68694000 3.39430000
Si 19.68694000 16.97150000 3.39430000
Si 19.68694000 19.68694000 0.67886000
Si 21.04466000 21.04466000 4.75202000
Si 16.97150000 16.97150000 6.10974000
Si 18.32922000 18.32922000 10.18290000
Si 21.04466000 18.32922000 7.46746000
Si 18.32922000 21.04466000 7.46746000
Si 16.97150000 19.68694000 8.82518000
Si 19.68694000 16.97150000 8.82518000
Si 19.68694000 19.68694000 6.10974000
Si 21.04466000 21.04466000 10.18290000
Si 16.97150000 16.97150000 11.54062000
Si 18.32922000 18.32922000 15.61378000
Si 21.04466000 18.32922000 12.89834000
Si 18.32922000 21.04466000 12.89834000
Si 16.97150000 19.68694000 14.25606000
Si 19.68694000 16.97150000 14.25606000
Si 19.68694000 19.68694000 11.54062000
Si 21.04466000 21.04466000 15.61378000
Si 16.97150000 16.97150000 16.97150000
Si 18.32922000 18.32922000 21.04466000
Si 21.04466000 18.32922000 18.32922000
Si 18.32922000 21.04466000 18.32922000
Si 16.97150000 19.68694000 19.68694000
Si 19.68694000 16.97150000 19.68694000
Si 19.68694000 19.68694000 16.97150000
Si 21.04466000 21.04466000 21.04466000
Si 16.97150000 16.97150000 22.40238000
Si 18.32922000 18.32922000 26.47554000
Si 21.04466000 18.32922000 23.76010000
Si 18.32922000 21.04466000 23.76010000
Si 16.97150000 19.68694000 25.11782000
Si 19.68694000 16.97150000 25.11782000
Si 19.68694000 19.68694000 22.40238000
Si 21.04466000 21.04466000 26.47554000
Si 16.97150000 22.40238000 0.67886000
Si 18.32922000 23.76010000 4.75202000
Si 21.04466000 23.76010000 2.03658000
Si 18.32922000 26.47554000 2.03658000
Si 16.97150000 25.11782000 3.39430000
Si 19.68694000 22.40238000 3.39430000
Si 19.68694000 25.11782000 0.67886000
Si 21.04466000 26.47554000 4.75202000
Si 16.97150000 22.40238000 6.10974000
Si 18.32922000 23.76010000 10.18290000
Si 21.04466000 23.76010000 7.46746000
Si 18.32922000 26.47554000 7.46746000
Si 16.97150000 25.11782000 8.82518000
Si 19.68694000 22.40238000 8.82518000
Si 19.68694000 25.11782000 6.10974000
Si 21.04466000 26.47554000 10.18290000
Si 16.97150000 22.40238000 11.54062000
Si 18.32922000 23.76010000 15.61378000
Si 21.04466000 23.76010000 12.89834000
Si 18.32922000 26.47554000 12.89834000
Si 16.97150000 25.11782000 14.25606000
Si 19.68694000 22.40238000 14.25606000
Si 19.68694000 25.11782000 11.54062000
Si 21.04466000 26.47554000 15.61378000
Si 16.97150000 22.40238000 16.97150000
Si 18.32922000 23.76010000 21.04466000
Si 21.04466000 23.76010000 18.32922000
Si 18.32922000 26.47554000 18.32922000
Si 16.97150000 25.11782000 19.68694000
Si 19.68694000 22.40238000 19.68694000
Si 19.68694000 25.11782000 16.97150000
Si 21.04466000 26.47554000 21.04466000
Si 16.97150000 22.40238000 22.40238000
Si 18.32922000 23.76010000 26.47554000
Si 21.04466000 23.76010000 23.76010000
Si 18.32922000 26.47554000 23.76010000
Si 16.97150000 25.11782000 25.11782000
Si 19.68694000 22.40238000 25.11782000
Si 19.68694000 25.11782000 22.40238000
Si 21.04466000 26.47554000 26.47554000
Si 22.40238000 0.67886000 0.67886000
Si 23.76010000 2.03658000 4.75202000
Si 26.47554000 2.03658000 2.03658000
Si 23.76010000 4.75202000 2.03658000
Si 22.40238000 3.39430000 3.39430000
Si 25.11782000 0.67886000 3.39430000
Si 25.11782000 3.39430000 0.67886000
Si 26.47554000 4.75202000 4.75202000
Si 22.40238000 0.67886000 6.10974000
Si 23.76010000 2.03658000 10.18290000
Si 26.47554000 2.03658000 7.46746000
Si 23.76010000 4.75202000 7.46746000
Si 22.40238000 3.39430000 8.82518000
Si 25.11782000 0.67886000 8.82518000
Si 25.11782000 3.39430000 6.10974000
Si 26.47554000 4.75202000 10.18290000
Si 22.40238000 0.67886000 11.54062000
Si 23.76010000 2.03658000 15.61378000
Si 26.47554000 2.03658000 12.89834000
Si 23.76010000 4.75202000 12.89834000
Si 22.40238000 3.39430000 14.25606000
Si 25.11782000 0.67886000 14.25606000
Si 25.11782000 3.39430000 11.54062000
Si 26.47554000 4.75202000 15.61378000
Si 22.40238000 0.67886000 16.97150000
Si 23.76010000 2.03658000 21.04466000
Si 26.47554000 2.03658000 18.32922000
Si 23.76010000 4.75202000 18.32922000
Si 22.40238000 3.39430000 19.68694000
Si 25.11782000 0.67886000 19.68694000
Si 25.11782000 3.39430000 16.97150000
Si 26.47554000 4.75202000 21.04466000
Si 22.40238000 0.67886000 22.40238000
Si 23.76010000 2.03658000 26.47554000
Si 26.47554000 2.03658000 23.76010000
Si 23.76010000 4.75202000 23.76010000
Si 22.40238000 3.39430000 25.11782000
Si 25.11782000 0.67886000 25.11782000
Si 25.11782000 3.39430000 22.40238000
Si 26.47554000 4.75202000 26.47554000
Si 22.40238000 6.10974000 0.67886000
Si 23.76010000 7.46746000 4.75202000
Si 26.47554000 7.46746000 2.03658000
Si 23.76010000 10.18290000 2.03658000
Si 22.40238000 8.82518000 3.39430000
Si 25.11782000 6.10974000 3.39430000
Si 25.11782000 8.82518000 0.67886000
Si 26.47554000 10.18290000 4.75202000
Si 22.40238000 6.10974000 6.10974000
Si 23.76010000 7.46746000 10.18290000
Si 26.47554000 7.46746000 7.46746000
Si 23.76010000 10.18290000 7.46746000
Si 22.40238000 8.82518000 8.82518000
Si 25.11782000 6.10974000 8.82518000
Si 25.11782000 8.82518000 6.10974000
Si 26.47554000 10.18290000 10.18290000
Si 22.40238000 6.10974000 11.54062000
Si 23.76010000 7.46746000 15.61378000
Si 26.47554000 7.46746000 12.89834000
Si 23.76010000 10.18290000 12.89834000
Si 22.40238000 8.82518000 14.25606000
Si 25.11782000 6.10974000 14.25606000
Si 25.11782000 8.82518000 11.54062000
Si 26.47554000 10.18290000 15.61378000
Si 22.40238000 6.10974000 16.97150000
Si 23.76010000 7.46746000 21.04466000
Si 26.47554000 7.46746000 18.32922000
Si 23.76010000 10.18290000 18.32922000
Si 22.40238000 8.82518000 19.68694000
Si 25.11782000 6.10974000 19.68694000
Si 25.11782000 8.82518000 16.97150000
Si 26.47554000 10.18290000 21.04466000
Si 22.40238000 6.10974000 22.40238000
Si 23.76010000 7.46746000 26.47554000
Si 26.47554000 7.46746000 23.76010000
Si 23.76010000 10.18290000 23.76010000
Si 22.40238000 8.82518000 25.11782000
Si 25.11782000 6.10974000 25.11782000
Si 25.11782000 8.82518000 22.40238000
Si 26.47554000 10.18290000 26.47554000
Si 22.40238000 11.54062000 0.67886000
Si 23.76010000 12.89834000 4.75202000
Si 26.47554000 12.89834000 2.03658000
Si 23.76010000 15.61378000 2.03658000
Si 22.40238000 14.25606000 3.39430000
Si 25.11782000 11.54062000 3.39430000
Si 25.11782000 14.25606000 0.67886000
Si 26.47554000 15.61378000 4.75202000
Si 22.40238000 11.54062000 6.10974000
Si 23.76010000 12.89834000 10.18290000
Si 26.47554000 12.89834000 7.46746000
Si 23.76010000 15.61378000 7.46746000
Si 22.40238000 14.25606000 8.82518000
Si 25.11782000 11.54062000 8.82518000
Si 25.11782000 14.25606000 6.10974000
Si 26.47554000 15.61378000 10.18290000
Si 22.40238000 11.54062000 11.54062000
Si 23.76010000 12.89834000 15.61378000
Si 26.47554000 12.89834000 12.89834000
Si 23.76010000 15.61378000 12.89834000
Si 22.40238000 14.25606000 14.25606000
Si 25.11782000 11.54062000 14.25606000
Si 25.11782000 14.25606000 11.54062000
Si 26.47554000 15.61378000 15.61378000
Si 22.40238000 11.54062000 16.97150000
Si 23.76010000 12.89834000 21.04466000
Si 26.47554000 12.89834000 18.32922000
Si 23.76010000 15.61378000 18.32922000
Si 22.40238000 14.25606000 19.68694000
Si 25.11782000 11.54062000 19.68694000
Si 25.11782000 14.25606000 16.97150000
Si 26.47554000 15.61378000 21.04466000
Si 22.40238000 11.54062000 22.40238000
Si 23.76010000 12.89834000 26.47554000
Si 26.47554000 12.89834000 23.76010000
Si 23.76010000 15.61378000 23.76010000
Si 22.40238000 14.25606000 25.11782000
Si 25.11782000 11.54062000 25.11782000
Si 25.11782000 14.25606000 22.40238000
Si 26.47554000 15.61378000 26.47554000
Si 22.40238000 16.97150000 0.67886000
Si 23.76010000 18.32922000 4.75202000
Si 26.47554000 18.32922000 2.03658000
Si 23.76010000 21.04466000 2.03658000
Si 22.40238000 19.68694000 3.39430000
Si 25.11782000 16.97150000 3.39430000
Si 25.11782000 19.68694000 0.67886000
Si 26.47554000 21.04466000 4.75202000
Si 22.40238000 16.97150000 6.10974000
Si 23.76010000 18.32922000 10.18290000
Si 26.47554000 18.32922000 7.46746000
Si 23.76010000 21.04466000 7.46746000
Si 22.40238000 19.68694000 8.82518000
Si 25.11782000 16.97150000 8.82518000
Si 25.11782000 19.68694000 6.10974000
Si 26.47554000 21.04466000 10.18290000
Si 22.40238000 16.97150000 11.54062000
Si 23.76010000 18.32922000 15.61378000
Si 26.47554000 18.32922000 12.89834000
Si 23.76010000 21.04466000 12.89834000
Si 22.40238000 19.68694000 14.25606000
Si 25.11782000 16.97150000 14.25606000
Si 25.11782000 19.68694000 11.54062000
Si 26.47554000 21.04466000 15.61378000
Si 22.40238000 16.97150000 16.97150000
Si 23.76010000 18.32922000 21.04466000
Si 26.47554000 18.32922000 18.32922000
Si 23.76010000 21.04466000 18.32922000
Si 22.40238000 19.68694000 19.68694000
Si 25.11782000 16.97150000 19.68694000
Si 25.11782000 19.68694000 16.97150000
Si 26.47554000 21.04466000 21.04466000
Si 22.40238000 16.97150000 22.40238000
Si 23.76010000 18.32922000 26.47554000
Si 26.47554000 18.32922000 23.76010000
Si 23.76010000 21.04466000 23.76010000
Si 22.40238000 19.68694000 25.11782000
Si 25.11782000 16.97150000 25.11782000
Si 25.11782000 19.68694000 22.40238000
Si 26.47554000 21.04466000 26.47554000
Si 22.40238000 22.40238000 0.67886000
Si 23.76010000 23.76010000 4.75202000
Si 26.47554000 23.76010000 2.03658000
Si 23.76010000 26.47554000 2.03658000
Si 22.40238000 25.11782000 3.39430000
Si 25.11782000 22.40238000 3.39430000
Si 25.11782000 25.11782000 0.67886000
Si 26.47554000 26.47554000 4.75202000
Si 22.40238000 22.40238000 6.10974000
Si 23.76010000 23.76010000 10.18290000
Si 26.47554000 23.76010000 7.46746000
Si 23.76010000 26.47554000 7.46746000
Si 22.40238000 25.11782000 8.82518000
Si 25.11782000 22.40238000 8.82518000
Si 25.11782000 25.11782000 6.10974000
Si 26.47554000 26.47554000 10.18290000
Si 22.40238000 22.40238000 11.54062000
Si 23.76010000 23.76010000 15.61378000
Si 26.47554000 23.76010000 12.89834000
Si 23.76010000 26.47554000 12.89834000
Si 22.40238000 25.11782000 14.25606000
Si 25.11782000 22.40238000 14.25606000
Si 25.11782000 25.11782000 11.54062000
Si 26.47554000 26.47554000 15.61378000
Si 22.40238000 22.40238000 16.97150000
Si 23.76010000 23.76010000 21.04466000
Si 26.47554000 23.76010000 18.32922000
Si 23.76010000 26.47554000 18.32922000
Si 22.40238000 25.11782000 19.68694000
Si 25.11782000 22.40238000 19.68694000
Si 25.11782000 25.11782000 16.97150000
Si 26.47554000 26.47554000 21.04466000
Si 22.40238000 22.40238000 22.40238000
Si 23.76010000 23.76010000 26.47554000
Si 26.47554000 23.76010000 23.76010000
Si 23.76010000 26.47554000 23.76010000
Si 22.40238000 25.11782000 25.11782000
Si 25.11782000 22.40238000 25.11782000
Si 25.11782000 25.11782000 22.40238000
Si 26.47554000 26.47554000 26.47554000
&END COORD
&KIND Si
ELEMENT Si
BASIS_SET pob-TZVP
POTENTIAL ALL
&END KIND
&END SUBSYS
&DFT
BASIS_SET_FILE_NAME BASIS_pob
POTENTIAL_FILE_NAME POTENTIAL
# WFN_RESTART_FILE_NAME si-pbe-01-RESTART.wfn
CHARGE 0 #Net charge
MULTIPLICITY 1 #Spin multiplicity
&QS
EPS_DEFAULT 1E-10 #This is default. Set all EPS_xxx to values such that the energy will be correct up to this value
METHOD GAPW
&END QS
&POISSON
PERIODIC XYZ #Direction(s) of PBC for calculating electrostatics
PSOLVER PERIODIC #The way to solve Poisson equation
&END POISSON
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&MGRID
CUTOFF 450
REL_CUTOFF 60
&END MGRID
&SCF
MAX_SCF 20 #Maximum number of steps of inner SCF
EPS_SCF 1.0E-05 #Convergence threshold of density matrix of inner SCF
# SCF_GUESS RESTART #Use wavefunction from WFN_RESTART_FILE_NAME file as initial guess
&OT
PRECONDITIONER FULL_SINGLE_INVERSE #FULL_SINGLE_INVERSE is also worth to try. FULL_ALL is better but quite expensive for large system
MINIMIZER DIIS #CG is worth to consider in difficult cases
LINESEARCH 2PNT #1D line search algorithm for CG. 2PNT is default, 3PNT is better but more costly. GOLD is best but very expensive
&END OT
&OUTER_SCF
MAX_SCF 20 #Maximum number of steps of outer SCF
EPS_SCF 1.0E-05 #Convergence threshold of outer SCF
&END OUTER_SCF
&PRINT
&RESTART #Use "&RESTART OFF" can prevent generating wfn file
BACKUP_COPIES 0 #Maximum number of backup copies of wfn file
&END RESTART
&END PRINT
&END SCF
&PRINT
&MO_CUBES
WRITE_CUBE F
NHOMO -1
NLUMO -1
&END MO_CUBES
&HYPERFINE_COUPLING_TENSOR
&END HYPERFINE_COUPLING_TENSOR
&END PRINT
&END DFT
STRESS_TENSOR ANALYTICAL
&END FORCE_EVAL
&MOTION
&CELL_OPT
MAX_ITER 250 #Maximum number of geometry optimization
EXTERNAL_PRESSURE 1.01325 #External pressure for cell optimization (bar)
CONSTRAINT NONE #Can be e.g. Z, XY to fix corresponding cell length
KEEP_ANGLES F #If T, then cell angles will be kepted
KEEP_SYMMETRY F #If T, crystal symmetry will be kepted, and symmetry should be specified in &CELL
TYPE DIRECT_CELL_OPT #Geometry and cell are optimized at the same time. Can also be GEO_OPT, MD
#The following thresholds of optimization convergence are the default ones
MAX_DR 1E-3 #Maximum geometry change
RMS_DR 0.5E-3 #RMS geometry change
MAX_FORCE 1.5E-4 #Maximum force
RMS_FORCE 1E-4 #RMS force
PRESSURE_TOLERANCE 100 #Pressure tolerance (w.r.t EXTERNAL_PRESSURE)
OPTIMIZER LBFGS #Can also be CG (more robust for difficult cases) or BFGS
&END CELL_OPT
&PRINT
&RESTART
BACKUP_COPIES 0 #Maximum number of backing up restart file
&END RESTART
&RESTART_HISTORY
&EACH
CELL_OPT 0 #How often a history .restart file is generated, 0 means never
&END EACH
&END RESTART_HISTORY
&END PRINT
&END MOTION
-------------- next part --------------
DBCSR| CPU Multiplication driver BLAS
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Multiplicative factor virtual images 1
DBCSR| Use multiplication densification T
DBCSR| Multiplication size stacks 3
DBCSR| Use memory pool for CPU allocation F
DBCSR| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation F
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
DBCSR| MPI: My node id 0
DBCSR| MPI: Number of nodes 144
DBCSR| OMP: Current number of threads 1
DBCSR| OMP: Max number of threads 1
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00
**** **** ****** ** PROGRAM STARTED AT 2021-04-22 15:23:16.525
***** ** *** *** ** PROGRAM STARTED ON gadi-cpu-clx-1441.gadi.nci.org
** **** ****** PROGRAM STARTED BY hm1876
***** ** ** ** ** PROGRAM PROCESS ID 616317
**** ** ******* ** PROGRAM STARTED IN /scratch/ad73/hm1876/Si/cp2k-8.1/supe
rcell_c_cell/5x5x5/PBE/FULL_SINGLE_IN
VERSE
CP2K| version string: CP2K version 8.1
CP2K| source code revision number: git:0b61f2f
CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel mpi3 scalapack mkl check_
CP2K| diag
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Fri Mar 26 15:42:21 AEDT 2021
CP2K| Program compiled on gadi-cpu-clx-2174.gadi.nci.org.au
CP2K| Program compiled for intel-nci
CP2K| Data directory path /scratch/ad73/hm1876/cp2k-8.1/data
CP2K| Input file name si-pbe-01.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_pob
GLOBAL| Potential file name POTENTIAL
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name si-pbe-01
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. ELPA
GLOBAL| Run type CELL_OPT
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 144
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name Intel(R) Xeon(R) Platinum 8274 CPU @ 3.20GHz
GLOBAL| CPUID 1002
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 197732500 197732100 197732500 197732366
MEMORY| MemFree 136537140 136537140 172882592 160431998
MEMORY| Buffers 4 4 4 4
MEMORY| Cached 39993532 8685128 39993532 19512812
MEMORY| Slab 8572244 3599468 8572244 5267132
MEMORY| SReclaimable 1526952 600048 1526952 954260
MEMORY| MemLikelyFree 178057628 178057628 182336092 180899074
*** Fundamental physical constants (SI units) ***
*** Literature: B. J. Mohr and B. N. Taylor,
*** CODATA recommended values of the fundamental physical
*** constants: 2006, Web Version 5.1
*** http://physics.nist.gov/constants
Speed of light in vacuum [m/s] 2.99792458000000E+08
Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
Planck constant (h) [J*s] 6.62606896000000E-34
Planck constant (h-bar) [J*s] 1.05457162825177E-34
Elementary charge [C] 1.60217648700000E-19
Electron mass [kg] 9.10938215000000E-31
Electron g factor [ ] -2.00231930436220E+00
Proton mass [kg] 1.67262163700000E-27
Fine-structure constant 7.29735253760000E-03
Rydberg constant [1/m] 1.09737315685270E+07
Avogadro constant [1/mol] 6.02214179000000E+23
Boltzmann constant [J/K] 1.38065040000000E-23
Atomic mass unit [kg] 1.66053878200000E-27
Bohr radius [m] 5.29177208590000E-11
*** Conversion factors ***
[u] -> [a.u.] 1.82288848426455E+03
[Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
[a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
[a.u.] -> [s] 2.41888432650478E-17
[a.u.] -> [fs] 2.41888432650478E-02
[a.u.] -> [J] 4.35974393937059E-18
[a.u.] -> [N] 8.23872205491840E-08
[a.u.] -> [K] 3.15774647902944E+05
[a.u.] -> [kJ/mol] 2.62549961709828E+03
[a.u.] -> [kcal/mol] 6.27509468713739E+02
[a.u.] -> [Pa] 2.94210107994716E+13
[a.u.] -> [bar] 2.94210107994716E+08
[a.u.] -> [atm] 2.90362800883016E+08
[a.u.] -> [eV] 2.72113838565563E+01
[a.u.] -> [Hz] 6.57968392072181E+15
[a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
[a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
CELL_TOP| Volume [angstrom^3]: 20022.607469
CELL_TOP| Vector a [angstrom 27.154 0.000 0.000 |a| = 27.154400
CELL_TOP| Vector b [angstrom 0.000 27.154 0.000 |b| = 27.154400
CELL_TOP| Vector c [angstrom 0.000 0.000 27.154 |c| = 27.154400
CELL_TOP| Angle (b,c), alpha [degree]: 90.000000
CELL_TOP| Angle (a,c), beta [degree]: 90.000000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000000
CELL_TOP| Numerically orthorhombic: YES
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 20022.607469
CELL| Vector a [angstrom]: 27.154 0.000 0.000 |a| = 27.154400
CELL| Vector b [angstrom]: 0.000 27.154 0.000 |b| = 27.154400
CELL| Vector c [angstrom]: 0.000 0.000 27.154 |c| = 27.154400
CELL| Angle (b,c), alpha [degree]: 90.000000
CELL| Angle (a,c), beta [degree]: 90.000000
CELL| Angle (a,b), gamma [degree]: 90.000000
CELL| Numerically orthorhombic: YES
CELL_REF| Volume [angstrom^3]: 20022.607469
CELL_REF| Vector a [angstrom 27.154 0.000 0.000 |a| = 27.154400
CELL_REF| Vector b [angstrom 0.000 27.154 0.000 |b| = 27.154400
CELL_REF| Vector c [angstrom 0.000 0.000 27.154 |c| = 27.154400
CELL_REF| Angle (b,c), alpha [degree]: 90.000000
CELL_REF| Angle (a,c), beta [degree]: 90.000000
CELL_REF| Angle (a,b), gamma [degree]: 90.000000
CELL_REF| Numerically orthorhombic: YES
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2020) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
DFT| Multiplicity 1
DFT| Number of spin states 1
DFT| Charge 0
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing NONE
DFT| XC derivatives PW
FUNCTIONAL| ROUTINE=NEW
FUNCTIONAL| PBE:
FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
FUNCTIONAL| pp. 3865-3868, (1996){spin unpolarized}
QS| Method: GAPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 225.0
QS| Multi grid cutoff [a.u.]: 1) grid level 225.0
QS| 2) grid level 75.0
QS| 3) grid level 25.0
QS| 4) grid level 8.3
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 30.0
QS| Interaction thresholds: eps_pgf_orb: 1.0E-05
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-12
QS| eps_rho_gspace: 1.0E-10
QS| eps_rho_rspace: 1.0E-10
QS| eps_gvg_rspace: 1.0E-05
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 1.0E-07
QS| GAPW| eps_fit: 1.0E-04
QS| GAPW| eps_iso: 1.0E-12
QS| GAPW| eps_svd: 1.0E-08
QS| GAPW| eps_cpc: 1.0E-10
QS| GAPW| atom-r-grid: quadrature: GC_LOG
QS| GAPW| atom-s-grid: max l : 4
QS| GAPW| max_l_rho0 : 2
ATOMIC KIND INFORMATION
1. Atomic kind: Si Number of atoms: 1000
Orbital Basis Set pob-TZVP
Number of orbital shell sets: 10
Number of orbital shells: 10
Number of primitive Cartesian functions: 23
Number of Cartesian basis functions: 23
Number of spherical basis functions: 22
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 44773.358078 1.202149
6717.199210 2.239250
1528.896033 3.789230
432.547466 5.729998
140.615052 7.113534
49.857637 6.030953
18.434975 2.128445
2 1 2s 86.533886 1.536501
26.624607 2.821403
4.495306 -2.560153
3 1 3s 2.103505 0.872313
1.010609 0.229953
4 1 3s 0.742244 0.569928
5 1 3s 0.216076 0.225874
6 1 2px 394.475036 9.456760
93.137683 12.171647
29.519609 12.964511
10.781664 10.221548
4.162657 5.124066
6 1 2py 394.475036 9.456760
93.137683 12.171647
29.519609 12.964511
10.781664 10.221548
4.162657 5.124066
6 1 2pz 394.475036 9.456760
93.137683 12.171647
29.519609 12.964511
10.781664 10.221548
4.162657 5.124066
7 1 3px 1.449932 2.267904
7 1 3py 1.449932 2.267904
7 1 3pz 1.449932 2.267904
8 1 3px 0.594929 0.744768
8 1 3py 0.594929 0.744768
8 1 3pz 0.594929 0.744768
9 1 3px 0.114679 0.095125
9 1 3py 0.114679 0.095125
9 1 3pz 0.114679 0.095125
10 1 3dx2 0.507409 0.502095
10 1 3dxy 0.507409 0.869655
10 1 3dxz 0.507409 0.869655
10 1 3dy2 0.507409 0.502095
10 1 3dyz 0.507409 0.869655
10 1 3dz2 0.507409 0.502095
The atoms of this atomic kind are PAW atoms (GAPW):
Hard Gaussian function radius: 1.512
Rho0 radius: 1.512
Maximum GTO radius used for PAW projector construction: 24.566
GAPW Soft Basis Set pob-TZVP_soft
Number of orbital shell sets: 10
Number of orbital shells: 10
Number of primitive Cartesian functions: 9
Number of Cartesian basis functions: 23
Number of spherical basis functions: 22
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s
2 1 2s
3 1 3s 2.103505 0.872313
1.010609 0.229953
4 1 3s 0.742244 0.569928
5 1 3s 0.216076 0.225874
6 1 2px 4.162657 5.124066
6 1 2py 4.162657 5.124066
6 1 2pz 4.162657 5.124066
7 1 3px 1.449932 2.267904
7 1 3py 1.449932 2.267904
7 1 3pz 1.449932 2.267904
8 1 3px 0.594929 0.744768
8 1 3py 0.594929 0.744768
8 1 3pz 0.594929 0.744768
9 1 3px 0.114679 0.095125
9 1 3py 0.114679 0.095125
9 1 3pz 0.114679 0.095125
10 1 3dx2 0.507409 0.502095
10 1 3dxy 0.507409 0.869655
10 1 3dxz 0.507409 0.869655
10 1 3dy2 0.507409 0.502095
10 1 3dyz 0.507409 0.869655
10 1 3dz2 0.507409 0.502095
AE Potential information for ALL
Description: All-electron potential
Krack, Parrinello, PCCP 2, 2105 (2000)
Gaussian exponent of the core charge distribution: 2.582645
Electronic configuration (s p d ...): 6 8 0
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 1
- Atoms: 1000
- Shell sets: 10000
- Shells: 10000
- Primitive Cartesian functions: 23000
- Cartesian basis functions: 23000
- Spherical basis functions: 22000
Maximum angular momentum of the orbital basis functions: 2
MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
Atom Kind Element X Y Z Z(eff) Mass
1 1 Si 14 0.678860 0.678860 0.678860 14.0000 28.0855
2 1 Si 14 2.036580 2.036580 4.752020 14.0000 28.0855
3 1 Si 14 4.752020 2.036580 2.036580 14.0000 28.0855
4 1 Si 14 2.036580 4.752020 2.036580 14.0000 28.0855
5 1 Si 14 0.678860 3.394300 3.394300 14.0000 28.0855
6 1 Si 14 3.394300 0.678860 3.394300 14.0000 28.0855
7 1 Si 14 3.394300 3.394300 0.678860 14.0000 28.0855
8 1 Si 14 4.752020 4.752020 4.752020 14.0000 28.0855
9 1 Si 14 0.678860 0.678860 6.109740 14.0000 28.0855
10 1 Si 14 2.036580 2.036580 10.182900 14.0000 28.0855
11 1 Si 14 4.752020 2.036580 7.467460 14.0000 28.0855
12 1 Si 14 2.036580 4.752020 7.467460 14.0000 28.0855
13 1 Si 14 0.678860 3.394300 8.825180 14.0000 28.0855
14 1 Si 14 3.394300 0.678860 8.825180 14.0000 28.0855
15 1 Si 14 3.394300 3.394300 6.109740 14.0000 28.0855
16 1 Si 14 4.752020 4.752020 10.182900 14.0000 28.0855
17 1 Si 14 0.678860 0.678860 11.540620 14.0000 28.0855
18 1 Si 14 2.036580 2.036580 15.613780 14.0000 28.0855
19 1 Si 14 4.752020 2.036580 12.898340 14.0000 28.0855
20 1 Si 14 2.036580 4.752020 12.898340 14.0000 28.0855
21 1 Si 14 0.678860 3.394300 14.256060 14.0000 28.0855
22 1 Si 14 3.394300 0.678860 14.256060 14.0000 28.0855
23 1 Si 14 3.394300 3.394300 11.540620 14.0000 28.0855
24 1 Si 14 4.752020 4.752020 15.613780 14.0000 28.0855
25 1 Si 14 0.678860 0.678860 16.971500 14.0000 28.0855
26 1 Si 14 2.036580 2.036580 21.044660 14.0000 28.0855
27 1 Si 14 4.752020 2.036580 18.329220 14.0000 28.0855
28 1 Si 14 2.036580 4.752020 18.329220 14.0000 28.0855
29 1 Si 14 0.678860 3.394300 19.686940 14.0000 28.0855
30 1 Si 14 3.394300 0.678860 19.686940 14.0000 28.0855
31 1 Si 14 3.394300 3.394300 16.971500 14.0000 28.0855
32 1 Si 14 4.752020 4.752020 21.044660 14.0000 28.0855
33 1 Si 14 0.678860 0.678860 22.402380 14.0000 28.0855
34 1 Si 14 2.036580 2.036580 26.475540 14.0000 28.0855
35 1 Si 14 4.752020 2.036580 23.760100 14.0000 28.0855
36 1 Si 14 2.036580 4.752020 23.760100 14.0000 28.0855
37 1 Si 14 0.678860 3.394300 25.117820 14.0000 28.0855
38 1 Si 14 3.394300 0.678860 25.117820 14.0000 28.0855
39 1 Si 14 3.394300 3.394300 22.402380 14.0000 28.0855
40 1 Si 14 4.752020 4.752020 26.475540 14.0000 28.0855
41 1 Si 14 0.678860 6.109740 0.678860 14.0000 28.0855
42 1 Si 14 2.036580 7.467460 4.752020 14.0000 28.0855
43 1 Si 14 4.752020 7.467460 2.036580 14.0000 28.0855
44 1 Si 14 2.036580 10.182900 2.036580 14.0000 28.0855
45 1 Si 14 0.678860 8.825180 3.394300 14.0000 28.0855
46 1 Si 14 3.394300 6.109740 3.394300 14.0000 28.0855
47 1 Si 14 3.394300 8.825180 0.678860 14.0000 28.0855
48 1 Si 14 4.752020 10.182900 4.752020 14.0000 28.0855
49 1 Si 14 0.678860 6.109740 6.109740 14.0000 28.0855
50 1 Si 14 2.036580 7.467460 10.182900 14.0000 28.0855
51 1 Si 14 4.752020 7.467460 7.467460 14.0000 28.0855
52 1 Si 14 2.036580 10.182900 7.467460 14.0000 28.0855
53 1 Si 14 0.678860 8.825180 8.825180 14.0000 28.0855
54 1 Si 14 3.394300 6.109740 8.825180 14.0000 28.0855
55 1 Si 14 3.394300 8.825180 6.109740 14.0000 28.0855
56 1 Si 14 4.752020 10.182900 10.182900 14.0000 28.0855
57 1 Si 14 0.678860 6.109740 11.540620 14.0000 28.0855
58 1 Si 14 2.036580 7.467460 15.613780 14.0000 28.0855
59 1 Si 14 4.752020 7.467460 12.898340 14.0000 28.0855
60 1 Si 14 2.036580 10.182900 12.898340 14.0000 28.0855
61 1 Si 14 0.678860 8.825180 14.256060 14.0000 28.0855
62 1 Si 14 3.394300 6.109740 14.256060 14.0000 28.0855
63 1 Si 14 3.394300 8.825180 11.540620 14.0000 28.0855
64 1 Si 14 4.752020 10.182900 15.613780 14.0000 28.0855
65 1 Si 14 0.678860 6.109740 16.971500 14.0000 28.0855
66 1 Si 14 2.036580 7.467460 21.044660 14.0000 28.0855
67 1 Si 14 4.752020 7.467460 18.329220 14.0000 28.0855
68 1 Si 14 2.036580 10.182900 18.329220 14.0000 28.0855
69 1 Si 14 0.678860 8.825180 19.686940 14.0000 28.0855
70 1 Si 14 3.394300 6.109740 19.686940 14.0000 28.0855
71 1 Si 14 3.394300 8.825180 16.971500 14.0000 28.0855
72 1 Si 14 4.752020 10.182900 21.044660 14.0000 28.0855
73 1 Si 14 0.678860 6.109740 22.402380 14.0000 28.0855
74 1 Si 14 2.036580 7.467460 26.475540 14.0000 28.0855
75 1 Si 14 4.752020 7.467460 23.760100 14.0000 28.0855
76 1 Si 14 2.036580 10.182900 23.760100 14.0000 28.0855
77 1 Si 14 0.678860 8.825180 25.117820 14.0000 28.0855
78 1 Si 14 3.394300 6.109740 25.117820 14.0000 28.0855
79 1 Si 14 3.394300 8.825180 22.402380 14.0000 28.0855
80 1 Si 14 4.752020 10.182900 26.475540 14.0000 28.0855
81 1 Si 14 0.678860 11.540620 0.678860 14.0000 28.0855
82 1 Si 14 2.036580 12.898340 4.752020 14.0000 28.0855
83 1 Si 14 4.752020 12.898340 2.036580 14.0000 28.0855
84 1 Si 14 2.036580 15.613780 2.036580 14.0000 28.0855
85 1 Si 14 0.678860 14.256060 3.394300 14.0000 28.0855
86 1 Si 14 3.394300 11.540620 3.394300 14.0000 28.0855
87 1 Si 14 3.394300 14.256060 0.678860 14.0000 28.0855
88 1 Si 14 4.752020 15.613780 4.752020 14.0000 28.0855
89 1 Si 14 0.678860 11.540620 6.109740 14.0000 28.0855
90 1 Si 14 2.036580 12.898340 10.182900 14.0000 28.0855
91 1 Si 14 4.752020 12.898340 7.467460 14.0000 28.0855
92 1 Si 14 2.036580 15.613780 7.467460 14.0000 28.0855
93 1 Si 14 0.678860 14.256060 8.825180 14.0000 28.0855
94 1 Si 14 3.394300 11.540620 8.825180 14.0000 28.0855
95 1 Si 14 3.394300 14.256060 6.109740 14.0000 28.0855
96 1 Si 14 4.752020 15.613780 10.182900 14.0000 28.0855
97 1 Si 14 0.678860 11.540620 11.540620 14.0000 28.0855
98 1 Si 14 2.036580 12.898340 15.613780 14.0000 28.0855
99 1 Si 14 4.752020 12.898340 12.898340 14.0000 28.0855
100 1 Si 14 2.036580 15.613780 12.898340 14.0000 28.0855
101 1 Si 14 0.678860 14.256060 14.256060 14.0000 28.0855
102 1 Si 14 3.394300 11.540620 14.256060 14.0000 28.0855
103 1 Si 14 3.394300 14.256060 11.540620 14.0000 28.0855
104 1 Si 14 4.752020 15.613780 15.613780 14.0000 28.0855
105 1 Si 14 0.678860 11.540620 16.971500 14.0000 28.0855
106 1 Si 14 2.036580 12.898340 21.044660 14.0000 28.0855
107 1 Si 14 4.752020 12.898340 18.329220 14.0000 28.0855
108 1 Si 14 2.036580 15.613780 18.329220 14.0000 28.0855
109 1 Si 14 0.678860 14.256060 19.686940 14.0000 28.0855
110 1 Si 14 3.394300 11.540620 19.686940 14.0000 28.0855
111 1 Si 14 3.394300 14.256060 16.971500 14.0000 28.0855
112 1 Si 14 4.752020 15.613780 21.044660 14.0000 28.0855
113 1 Si 14 0.678860 11.540620 22.402380 14.0000 28.0855
114 1 Si 14 2.036580 12.898340 26.475540 14.0000 28.0855
115 1 Si 14 4.752020 12.898340 23.760100 14.0000 28.0855
116 1 Si 14 2.036580 15.613780 23.760100 14.0000 28.0855
117 1 Si 14 0.678860 14.256060 25.117820 14.0000 28.0855
118 1 Si 14 3.394300 11.540620 25.117820 14.0000 28.0855
119 1 Si 14 3.394300 14.256060 22.402380 14.0000 28.0855
120 1 Si 14 4.752020 15.613780 26.475540 14.0000 28.0855
121 1 Si 14 0.678860 16.971500 0.678860 14.0000 28.0855
122 1 Si 14 2.036580 18.329220 4.752020 14.0000 28.0855
123 1 Si 14 4.752020 18.329220 2.036580 14.0000 28.0855
124 1 Si 14 2.036580 21.044660 2.036580 14.0000 28.0855
125 1 Si 14 0.678860 19.686940 3.394300 14.0000 28.0855
126 1 Si 14 3.394300 16.971500 3.394300 14.0000 28.0855
127 1 Si 14 3.394300 19.686940 0.678860 14.0000 28.0855
128 1 Si 14 4.752020 21.044660 4.752020 14.0000 28.0855
129 1 Si 14 0.678860 16.971500 6.109740 14.0000 28.0855
130 1 Si 14 2.036580 18.329220 10.182900 14.0000 28.0855
131 1 Si 14 4.752020 18.329220 7.467460 14.0000 28.0855
132 1 Si 14 2.036580 21.044660 7.467460 14.0000 28.0855
133 1 Si 14 0.678860 19.686940 8.825180 14.0000 28.0855
134 1 Si 14 3.394300 16.971500 8.825180 14.0000 28.0855
135 1 Si 14 3.394300 19.686940 6.109740 14.0000 28.0855
136 1 Si 14 4.752020 21.044660 10.182900 14.0000 28.0855
137 1 Si 14 0.678860 16.971500 11.540620 14.0000 28.0855
138 1 Si 14 2.036580 18.329220 15.613780 14.0000 28.0855
139 1 Si 14 4.752020 18.329220 12.898340 14.0000 28.0855
140 1 Si 14 2.036580 21.044660 12.898340 14.0000 28.0855
141 1 Si 14 0.678860 19.686940 14.256060 14.0000 28.0855
142 1 Si 14 3.394300 16.971500 14.256060 14.0000 28.0855
143 1 Si 14 3.394300 19.686940 11.540620 14.0000 28.0855
144 1 Si 14 4.752020 21.044660 15.613780 14.0000 28.0855
145 1 Si 14 0.678860 16.971500 16.971500 14.0000 28.0855
146 1 Si 14 2.036580 18.329220 21.044660 14.0000 28.0855
147 1 Si 14 4.752020 18.329220 18.329220 14.0000 28.0855
148 1 Si 14 2.036580 21.044660 18.329220 14.0000 28.0855
149 1 Si 14 0.678860 19.686940 19.686940 14.0000 28.0855
150 1 Si 14 3.394300 16.971500 19.686940 14.0000 28.0855
151 1 Si 14 3.394300 19.686940 16.971500 14.0000 28.0855
152 1 Si 14 4.752020 21.044660 21.044660 14.0000 28.0855
153 1 Si 14 0.678860 16.971500 22.402380 14.0000 28.0855
154 1 Si 14 2.036580 18.329220 26.475540 14.0000 28.0855
155 1 Si 14 4.752020 18.329220 23.760100 14.0000 28.0855
156 1 Si 14 2.036580 21.044660 23.760100 14.0000 28.0855
157 1 Si 14 0.678860 19.686940 25.117820 14.0000 28.0855
158 1 Si 14 3.394300 16.971500 25.117820 14.0000 28.0855
159 1 Si 14 3.394300 19.686940 22.402380 14.0000 28.0855
160 1 Si 14 4.752020 21.044660 26.475540 14.0000 28.0855
161 1 Si 14 0.678860 22.402380 0.678860 14.0000 28.0855
162 1 Si 14 2.036580 23.760100 4.752020 14.0000 28.0855
163 1 Si 14 4.752020 23.760100 2.036580 14.0000 28.0855
164 1 Si 14 2.036580 26.475540 2.036580 14.0000 28.0855
165 1 Si 14 0.678860 25.117820 3.394300 14.0000 28.0855
166 1 Si 14 3.394300 22.402380 3.394300 14.0000 28.0855
167 1 Si 14 3.394300 25.117820 0.678860 14.0000 28.0855
168 1 Si 14 4.752020 26.475540 4.752020 14.0000 28.0855
169 1 Si 14 0.678860 22.402380 6.109740 14.0000 28.0855
170 1 Si 14 2.036580 23.760100 10.182900 14.0000 28.0855
171 1 Si 14 4.752020 23.760100 7.467460 14.0000 28.0855
172 1 Si 14 2.036580 26.475540 7.467460 14.0000 28.0855
173 1 Si 14 0.678860 25.117820 8.825180 14.0000 28.0855
174 1 Si 14 3.394300 22.402380 8.825180 14.0000 28.0855
175 1 Si 14 3.394300 25.117820 6.109740 14.0000 28.0855
176 1 Si 14 4.752020 26.475540 10.182900 14.0000 28.0855
177 1 Si 14 0.678860 22.402380 11.540620 14.0000 28.0855
178 1 Si 14 2.036580 23.760100 15.613780 14.0000 28.0855
179 1 Si 14 4.752020 23.760100 12.898340 14.0000 28.0855
180 1 Si 14 2.036580 26.475540 12.898340 14.0000 28.0855
181 1 Si 14 0.678860 25.117820 14.256060 14.0000 28.0855
182 1 Si 14 3.394300 22.402380 14.256060 14.0000 28.0855
183 1 Si 14 3.394300 25.117820 11.540620 14.0000 28.0855
184 1 Si 14 4.752020 26.475540 15.613780 14.0000 28.0855
185 1 Si 14 0.678860 22.402380 16.971500 14.0000 28.0855
186 1 Si 14 2.036580 23.760100 21.044660 14.0000 28.0855
187 1 Si 14 4.752020 23.760100 18.329220 14.0000 28.0855
188 1 Si 14 2.036580 26.475540 18.329220 14.0000 28.0855
189 1 Si 14 0.678860 25.117820 19.686940 14.0000 28.0855
190 1 Si 14 3.394300 22.402380 19.686940 14.0000 28.0855
191 1 Si 14 3.394300 25.117820 16.971500 14.0000 28.0855
192 1 Si 14 4.752020 26.475540 21.044660 14.0000 28.0855
193 1 Si 14 0.678860 22.402380 22.402380 14.0000 28.0855
194 1 Si 14 2.036580 23.760100 26.475540 14.0000 28.0855
195 1 Si 14 4.752020 23.760100 23.760100 14.0000 28.0855
196 1 Si 14 2.036580 26.475540 23.760100 14.0000 28.0855
197 1 Si 14 0.678860 25.117820 25.117820 14.0000 28.0855
198 1 Si 14 3.394300 22.402380 25.117820 14.0000 28.0855
199 1 Si 14 3.394300 25.117820 22.402380 14.0000 28.0855
200 1 Si 14 4.752020 26.475540 26.475540 14.0000 28.0855
201 1 Si 14 6.109740 0.678860 0.678860 14.0000 28.0855
202 1 Si 14 7.467460 2.036580 4.752020 14.0000 28.0855
203 1 Si 14 10.182900 2.036580 2.036580 14.0000 28.0855
204 1 Si 14 7.467460 4.752020 2.036580 14.0000 28.0855
205 1 Si 14 6.109740 3.394300 3.394300 14.0000 28.0855
206 1 Si 14 8.825180 0.678860 3.394300 14.0000 28.0855
207 1 Si 14 8.825180 3.394300 0.678860 14.0000 28.0855
208 1 Si 14 10.182900 4.752020 4.752020 14.0000 28.0855
209 1 Si 14 6.109740 0.678860 6.109740 14.0000 28.0855
210 1 Si 14 7.467460 2.036580 10.182900 14.0000 28.0855
211 1 Si 14 10.182900 2.036580 7.467460 14.0000 28.0855
212 1 Si 14 7.467460 4.752020 7.467460 14.0000 28.0855
213 1 Si 14 6.109740 3.394300 8.825180 14.0000 28.0855
214 1 Si 14 8.825180 0.678860 8.825180 14.0000 28.0855
215 1 Si 14 8.825180 3.394300 6.109740 14.0000 28.0855
216 1 Si 14 10.182900 4.752020 10.182900 14.0000 28.0855
217 1 Si 14 6.109740 0.678860 11.540620 14.0000 28.0855
218 1 Si 14 7.467460 2.036580 15.613780 14.0000 28.0855
219 1 Si 14 10.182900 2.036580 12.898340 14.0000 28.0855
220 1 Si 14 7.467460 4.752020 12.898340 14.0000 28.0855
221 1 Si 14 6.109740 3.394300 14.256060 14.0000 28.0855
222 1 Si 14 8.825180 0.678860 14.256060 14.0000 28.0855
223 1 Si 14 8.825180 3.394300 11.540620 14.0000 28.0855
224 1 Si 14 10.182900 4.752020 15.613780 14.0000 28.0855
225 1 Si 14 6.109740 0.678860 16.971500 14.0000 28.0855
226 1 Si 14 7.467460 2.036580 21.044660 14.0000 28.0855
227 1 Si 14 10.182900 2.036580 18.329220 14.0000 28.0855
228 1 Si 14 7.467460 4.752020 18.329220 14.0000 28.0855
229 1 Si 14 6.109740 3.394300 19.686940 14.0000 28.0855
230 1 Si 14 8.825180 0.678860 19.686940 14.0000 28.0855
231 1 Si 14 8.825180 3.394300 16.971500 14.0000 28.0855
232 1 Si 14 10.182900 4.752020 21.044660 14.0000 28.0855
233 1 Si 14 6.109740 0.678860 22.402380 14.0000 28.0855
234 1 Si 14 7.467460 2.036580 26.475540 14.0000 28.0855
235 1 Si 14 10.182900 2.036580 23.760100 14.0000 28.0855
236 1 Si 14 7.467460 4.752020 23.760100 14.0000 28.0855
237 1 Si 14 6.109740 3.394300 25.117820 14.0000 28.0855
238 1 Si 14 8.825180 0.678860 25.117820 14.0000 28.0855
239 1 Si 14 8.825180 3.394300 22.402380 14.0000 28.0855
240 1 Si 14 10.182900 4.752020 26.475540 14.0000 28.0855
241 1 Si 14 6.109740 6.109740 0.678860 14.0000 28.0855
242 1 Si 14 7.467460 7.467460 4.752020 14.0000 28.0855
243 1 Si 14 10.182900 7.467460 2.036580 14.0000 28.0855
244 1 Si 14 7.467460 10.182900 2.036580 14.0000 28.0855
245 1 Si 14 6.109740 8.825180 3.394300 14.0000 28.0855
246 1 Si 14 8.825180 6.109740 3.394300 14.0000 28.0855
247 1 Si 14 8.825180 8.825180 0.678860 14.0000 28.0855
248 1 Si 14 10.182900 10.182900 4.752020 14.0000 28.0855
249 1 Si 14 6.109740 6.109740 6.109740 14.0000 28.0855
250 1 Si 14 7.467460 7.467460 10.182900 14.0000 28.0855
251 1 Si 14 10.182900 7.467460 7.467460 14.0000 28.0855
252 1 Si 14 7.467460 10.182900 7.467460 14.0000 28.0855
253 1 Si 14 6.109740 8.825180 8.825180 14.0000 28.0855
254 1 Si 14 8.825180 6.109740 8.825180 14.0000 28.0855
255 1 Si 14 8.825180 8.825180 6.109740 14.0000 28.0855
256 1 Si 14 10.182900 10.182900 10.182900 14.0000 28.0855
257 1 Si 14 6.109740 6.109740 11.540620 14.0000 28.0855
258 1 Si 14 7.467460 7.467460 15.613780 14.0000 28.0855
259 1 Si 14 10.182900 7.467460 12.898340 14.0000 28.0855
260 1 Si 14 7.467460 10.182900 12.898340 14.0000 28.0855
261 1 Si 14 6.109740 8.825180 14.256060 14.0000 28.0855
262 1 Si 14 8.825180 6.109740 14.256060 14.0000 28.0855
263 1 Si 14 8.825180 8.825180 11.540620 14.0000 28.0855
264 1 Si 14 10.182900 10.182900 15.613780 14.0000 28.0855
265 1 Si 14 6.109740 6.109740 16.971500 14.0000 28.0855
266 1 Si 14 7.467460 7.467460 21.044660 14.0000 28.0855
267 1 Si 14 10.182900 7.467460 18.329220 14.0000 28.0855
268 1 Si 14 7.467460 10.182900 18.329220 14.0000 28.0855
269 1 Si 14 6.109740 8.825180 19.686940 14.0000 28.0855
270 1 Si 14 8.825180 6.109740 19.686940 14.0000 28.0855
271 1 Si 14 8.825180 8.825180 16.971500 14.0000 28.0855
272 1 Si 14 10.182900 10.182900 21.044660 14.0000 28.0855
273 1 Si 14 6.109740 6.109740 22.402380 14.0000 28.0855
274 1 Si 14 7.467460 7.467460 26.475540 14.0000 28.0855
275 1 Si 14 10.182900 7.467460 23.760100 14.0000 28.0855
276 1 Si 14 7.467460 10.182900 23.760100 14.0000 28.0855
277 1 Si 14 6.109740 8.825180 25.117820 14.0000 28.0855
278 1 Si 14 8.825180 6.109740 25.117820 14.0000 28.0855
279 1 Si 14 8.825180 8.825180 22.402380 14.0000 28.0855
280 1 Si 14 10.182900 10.182900 26.475540 14.0000 28.0855
281 1 Si 14 6.109740 11.540620 0.678860 14.0000 28.0855
282 1 Si 14 7.467460 12.898340 4.752020 14.0000 28.0855
283 1 Si 14 10.182900 12.898340 2.036580 14.0000 28.0855
284 1 Si 14 7.467460 15.613780 2.036580 14.0000 28.0855
285 1 Si 14 6.109740 14.256060 3.394300 14.0000 28.0855
286 1 Si 14 8.825180 11.540620 3.394300 14.0000 28.0855
287 1 Si 14 8.825180 14.256060 0.678860 14.0000 28.0855
288 1 Si 14 10.182900 15.613780 4.752020 14.0000 28.0855
289 1 Si 14 6.109740 11.540620 6.109740 14.0000 28.0855
290 1 Si 14 7.467460 12.898340 10.182900 14.0000 28.0855
291 1 Si 14 10.182900 12.898340 7.467460 14.0000 28.0855
292 1 Si 14 7.467460 15.613780 7.467460 14.0000 28.0855
293 1 Si 14 6.109740 14.256060 8.825180 14.0000 28.0855
294 1 Si 14 8.825180 11.540620 8.825180 14.0000 28.0855
295 1 Si 14 8.825180 14.256060 6.109740 14.0000 28.0855
296 1 Si 14 10.182900 15.613780 10.182900 14.0000 28.0855
297 1 Si 14 6.109740 11.540620 11.540620 14.0000 28.0855
298 1 Si 14 7.467460 12.898340 15.613780 14.0000 28.0855
299 1 Si 14 10.182900 12.898340 12.898340 14.0000 28.0855
300 1 Si 14 7.467460 15.613780 12.898340 14.0000 28.0855
301 1 Si 14 6.109740 14.256060 14.256060 14.0000 28.0855
302 1 Si 14 8.825180 11.540620 14.256060 14.0000 28.0855
303 1 Si 14 8.825180 14.256060 11.540620 14.0000 28.0855
304 1 Si 14 10.182900 15.613780 15.613780 14.0000 28.0855
305 1 Si 14 6.109740 11.540620 16.971500 14.0000 28.0855
306 1 Si 14 7.467460 12.898340 21.044660 14.0000 28.0855
307 1 Si 14 10.182900 12.898340 18.329220 14.0000 28.0855
308 1 Si 14 7.467460 15.613780 18.329220 14.0000 28.0855
309 1 Si 14 6.109740 14.256060 19.686940 14.0000 28.0855
310 1 Si 14 8.825180 11.540620 19.686940 14.0000 28.0855
311 1 Si 14 8.825180 14.256060 16.971500 14.0000 28.0855
312 1 Si 14 10.182900 15.613780 21.044660 14.0000 28.0855
313 1 Si 14 6.109740 11.540620 22.402380 14.0000 28.0855
314 1 Si 14 7.467460 12.898340 26.475540 14.0000 28.0855
315 1 Si 14 10.182900 12.898340 23.760100 14.0000 28.0855
316 1 Si 14 7.467460 15.613780 23.760100 14.0000 28.0855
317 1 Si 14 6.109740 14.256060 25.117820 14.0000 28.0855
318 1 Si 14 8.825180 11.540620 25.117820 14.0000 28.0855
319 1 Si 14 8.825180 14.256060 22.402380 14.0000 28.0855
320 1 Si 14 10.182900 15.613780 26.475540 14.0000 28.0855
321 1 Si 14 6.109740 16.971500 0.678860 14.0000 28.0855
322 1 Si 14 7.467460 18.329220 4.752020 14.0000 28.0855
323 1 Si 14 10.182900 18.329220 2.036580 14.0000 28.0855
324 1 Si 14 7.467460 21.044660 2.036580 14.0000 28.0855
325 1 Si 14 6.109740 19.686940 3.394300 14.0000 28.0855
326 1 Si 14 8.825180 16.971500 3.394300 14.0000 28.0855
327 1 Si 14 8.825180 19.686940 0.678860 14.0000 28.0855
328 1 Si 14 10.182900 21.044660 4.752020 14.0000 28.0855
329 1 Si 14 6.109740 16.971500 6.109740 14.0000 28.0855
330 1 Si 14 7.467460 18.329220 10.182900 14.0000 28.0855
331 1 Si 14 10.182900 18.329220 7.467460 14.0000 28.0855
332 1 Si 14 7.467460 21.044660 7.467460 14.0000 28.0855
333 1 Si 14 6.109740 19.686940 8.825180 14.0000 28.0855
334 1 Si 14 8.825180 16.971500 8.825180 14.0000 28.0855
335 1 Si 14 8.825180 19.686940 6.109740 14.0000 28.0855
336 1 Si 14 10.182900 21.044660 10.182900 14.0000 28.0855
337 1 Si 14 6.109740 16.971500 11.540620 14.0000 28.0855
338 1 Si 14 7.467460 18.329220 15.613780 14.0000 28.0855
339 1 Si 14 10.182900 18.329220 12.898340 14.0000 28.0855
340 1 Si 14 7.467460 21.044660 12.898340 14.0000 28.0855
341 1 Si 14 6.109740 19.686940 14.256060 14.0000 28.0855
342 1 Si 14 8.825180 16.971500 14.256060 14.0000 28.0855
343 1 Si 14 8.825180 19.686940 11.540620 14.0000 28.0855
344 1 Si 14 10.182900 21.044660 15.613780 14.0000 28.0855
345 1 Si 14 6.109740 16.971500 16.971500 14.0000 28.0855
346 1 Si 14 7.467460 18.329220 21.044660 14.0000 28.0855
347 1 Si 14 10.182900 18.329220 18.329220 14.0000 28.0855
348 1 Si 14 7.467460 21.044660 18.329220 14.0000 28.0855
349 1 Si 14 6.109740 19.686940 19.686940 14.0000 28.0855
350 1 Si 14 8.825180 16.971500 19.686940 14.0000 28.0855
351 1 Si 14 8.825180 19.686940 16.971500 14.0000 28.0855
352 1 Si 14 10.182900 21.044660 21.044660 14.0000 28.0855
353 1 Si 14 6.109740 16.971500 22.402380 14.0000 28.0855
354 1 Si 14 7.467460 18.329220 26.475540 14.0000 28.0855
355 1 Si 14 10.182900 18.329220 23.760100 14.0000 28.0855
356 1 Si 14 7.467460 21.044660 23.760100 14.0000 28.0855
357 1 Si 14 6.109740 19.686940 25.117820 14.0000 28.0855
358 1 Si 14 8.825180 16.971500 25.117820 14.0000 28.0855
359 1 Si 14 8.825180 19.686940 22.402380 14.0000 28.0855
360 1 Si 14 10.182900 21.044660 26.475540 14.0000 28.0855
361 1 Si 14 6.109740 22.402380 0.678860 14.0000 28.0855
362 1 Si 14 7.467460 23.760100 4.752020 14.0000 28.0855
363 1 Si 14 10.182900 23.760100 2.036580 14.0000 28.0855
364 1 Si 14 7.467460 26.475540 2.036580 14.0000 28.0855
365 1 Si 14 6.109740 25.117820 3.394300 14.0000 28.0855
366 1 Si 14 8.825180 22.402380 3.394300 14.0000 28.0855
367 1 Si 14 8.825180 25.117820 0.678860 14.0000 28.0855
368 1 Si 14 10.182900 26.475540 4.752020 14.0000 28.0855
369 1 Si 14 6.109740 22.402380 6.109740 14.0000 28.0855
370 1 Si 14 7.467460 23.760100 10.182900 14.0000 28.0855
371 1 Si 14 10.182900 23.760100 7.467460 14.0000 28.0855
372 1 Si 14 7.467460 26.475540 7.467460 14.0000 28.0855
373 1 Si 14 6.109740 25.117820 8.825180 14.0000 28.0855
374 1 Si 14 8.825180 22.402380 8.825180 14.0000 28.0855
375 1 Si 14 8.825180 25.117820 6.109740 14.0000 28.0855
376 1 Si 14 10.182900 26.475540 10.182900 14.0000 28.0855
377 1 Si 14 6.109740 22.402380 11.540620 14.0000 28.0855
378 1 Si 14 7.467460 23.760100 15.613780 14.0000 28.0855
379 1 Si 14 10.182900 23.760100 12.898340 14.0000 28.0855
380 1 Si 14 7.467460 26.475540 12.898340 14.0000 28.0855
381 1 Si 14 6.109740 25.117820 14.256060 14.0000 28.0855
382 1 Si 14 8.825180 22.402380 14.256060 14.0000 28.0855
383 1 Si 14 8.825180 25.117820 11.540620 14.0000 28.0855
384 1 Si 14 10.182900 26.475540 15.613780 14.0000 28.0855
385 1 Si 14 6.109740 22.402380 16.971500 14.0000 28.0855
386 1 Si 14 7.467460 23.760100 21.044660 14.0000 28.0855
387 1 Si 14 10.182900 23.760100 18.329220 14.0000 28.0855
388 1 Si 14 7.467460 26.475540 18.329220 14.0000 28.0855
389 1 Si 14 6.109740 25.117820 19.686940 14.0000 28.0855
390 1 Si 14 8.825180 22.402380 19.686940 14.0000 28.0855
391 1 Si 14 8.825180 25.117820 16.971500 14.0000 28.0855
392 1 Si 14 10.182900 26.475540 21.044660 14.0000 28.0855
393 1 Si 14 6.109740 22.402380 22.402380 14.0000 28.0855
394 1 Si 14 7.467460 23.760100 26.475540 14.0000 28.0855
395 1 Si 14 10.182900 23.760100 23.760100 14.0000 28.0855
396 1 Si 14 7.467460 26.475540 23.760100 14.0000 28.0855
397 1 Si 14 6.109740 25.117820 25.117820 14.0000 28.0855
398 1 Si 14 8.825180 22.402380 25.117820 14.0000 28.0855
399 1 Si 14 8.825180 25.117820 22.402380 14.0000 28.0855
400 1 Si 14 10.182900 26.475540 26.475540 14.0000 28.0855
401 1 Si 14 11.540620 0.678860 0.678860 14.0000 28.0855
402 1 Si 14 12.898340 2.036580 4.752020 14.0000 28.0855
403 1 Si 14 15.613780 2.036580 2.036580 14.0000 28.0855
404 1 Si 14 12.898340 4.752020 2.036580 14.0000 28.0855
405 1 Si 14 11.540620 3.394300 3.394300 14.0000 28.0855
406 1 Si 14 14.256060 0.678860 3.394300 14.0000 28.0855
407 1 Si 14 14.256060 3.394300 0.678860 14.0000 28.0855
408 1 Si 14 15.613780 4.752020 4.752020 14.0000 28.0855
409 1 Si 14 11.540620 0.678860 6.109740 14.0000 28.0855
410 1 Si 14 12.898340 2.036580 10.182900 14.0000 28.0855
411 1 Si 14 15.613780 2.036580 7.467460 14.0000 28.0855
412 1 Si 14 12.898340 4.752020 7.467460 14.0000 28.0855
413 1 Si 14 11.540620 3.394300 8.825180 14.0000 28.0855
414 1 Si 14 14.256060 0.678860 8.825180 14.0000 28.0855
415 1 Si 14 14.256060 3.394300 6.109740 14.0000 28.0855
416 1 Si 14 15.613780 4.752020 10.182900 14.0000 28.0855
417 1 Si 14 11.540620 0.678860 11.540620 14.0000 28.0855
418 1 Si 14 12.898340 2.036580 15.613780 14.0000 28.0855
419 1 Si 14 15.613780 2.036580 12.898340 14.0000 28.0855
420 1 Si 14 12.898340 4.752020 12.898340 14.0000 28.0855
421 1 Si 14 11.540620 3.394300 14.256060 14.0000 28.0855
422 1 Si 14 14.256060 0.678860 14.256060 14.0000 28.0855
423 1 Si 14 14.256060 3.394300 11.540620 14.0000 28.0855
424 1 Si 14 15.613780 4.752020 15.613780 14.0000 28.0855
425 1 Si 14 11.540620 0.678860 16.971500 14.0000 28.0855
426 1 Si 14 12.898340 2.036580 21.044660 14.0000 28.0855
427 1 Si 14 15.613780 2.036580 18.329220 14.0000 28.0855
428 1 Si 14 12.898340 4.752020 18.329220 14.0000 28.0855
429 1 Si 14 11.540620 3.394300 19.686940 14.0000 28.0855
430 1 Si 14 14.256060 0.678860 19.686940 14.0000 28.0855
431 1 Si 14 14.256060 3.394300 16.971500 14.0000 28.0855
432 1 Si 14 15.613780 4.752020 21.044660 14.0000 28.0855
433 1 Si 14 11.540620 0.678860 22.402380 14.0000 28.0855
434 1 Si 14 12.898340 2.036580 26.475540 14.0000 28.0855
435 1 Si 14 15.613780 2.036580 23.760100 14.0000 28.0855
436 1 Si 14 12.898340 4.752020 23.760100 14.0000 28.0855
437 1 Si 14 11.540620 3.394300 25.117820 14.0000 28.0855
438 1 Si 14 14.256060 0.678860 25.117820 14.0000 28.0855
439 1 Si 14 14.256060 3.394300 22.402380 14.0000 28.0855
440 1 Si 14 15.613780 4.752020 26.475540 14.0000 28.0855
441 1 Si 14 11.540620 6.109740 0.678860 14.0000 28.0855
442 1 Si 14 12.898340 7.467460 4.752020 14.0000 28.0855
443 1 Si 14 15.613780 7.467460 2.036580 14.0000 28.0855
444 1 Si 14 12.898340 10.182900 2.036580 14.0000 28.0855
445 1 Si 14 11.540620 8.825180 3.394300 14.0000 28.0855
446 1 Si 14 14.256060 6.109740 3.394300 14.0000 28.0855
447 1 Si 14 14.256060 8.825180 0.678860 14.0000 28.0855
448 1 Si 14 15.613780 10.182900 4.752020 14.0000 28.0855
449 1 Si 14 11.540620 6.109740 6.109740 14.0000 28.0855
450 1 Si 14 12.898340 7.467460 10.182900 14.0000 28.0855
451 1 Si 14 15.613780 7.467460 7.467460 14.0000 28.0855
452 1 Si 14 12.898340 10.182900 7.467460 14.0000 28.0855
453 1 Si 14 11.540620 8.825180 8.825180 14.0000 28.0855
454 1 Si 14 14.256060 6.109740 8.825180 14.0000 28.0855
455 1 Si 14 14.256060 8.825180 6.109740 14.0000 28.0855
456 1 Si 14 15.613780 10.182900 10.182900 14.0000 28.0855
457 1 Si 14 11.540620 6.109740 11.540620 14.0000 28.0855
458 1 Si 14 12.898340 7.467460 15.613780 14.0000 28.0855
459 1 Si 14 15.613780 7.467460 12.898340 14.0000 28.0855
460 1 Si 14 12.898340 10.182900 12.898340 14.0000 28.0855
461 1 Si 14 11.540620 8.825180 14.256060 14.0000 28.0855
462 1 Si 14 14.256060 6.109740 14.256060 14.0000 28.0855
463 1 Si 14 14.256060 8.825180 11.540620 14.0000 28.0855
464 1 Si 14 15.613780 10.182900 15.613780 14.0000 28.0855
465 1 Si 14 11.540620 6.109740 16.971500 14.0000 28.0855
466 1 Si 14 12.898340 7.467460 21.044660 14.0000 28.0855
467 1 Si 14 15.613780 7.467460 18.329220 14.0000 28.0855
468 1 Si 14 12.898340 10.182900 18.329220 14.0000 28.0855
469 1 Si 14 11.540620 8.825180 19.686940 14.0000 28.0855
470 1 Si 14 14.256060 6.109740 19.686940 14.0000 28.0855
471 1 Si 14 14.256060 8.825180 16.971500 14.0000 28.0855
472 1 Si 14 15.613780 10.182900 21.044660 14.0000 28.0855
473 1 Si 14 11.540620 6.109740 22.402380 14.0000 28.0855
474 1 Si 14 12.898340 7.467460 26.475540 14.0000 28.0855
475 1 Si 14 15.613780 7.467460 23.760100 14.0000 28.0855
476 1 Si 14 12.898340 10.182900 23.760100 14.0000 28.0855
477 1 Si 14 11.540620 8.825180 25.117820 14.0000 28.0855
478 1 Si 14 14.256060 6.109740 25.117820 14.0000 28.0855
479 1 Si 14 14.256060 8.825180 22.402380 14.0000 28.0855
480 1 Si 14 15.613780 10.182900 26.475540 14.0000 28.0855
481 1 Si 14 11.540620 11.540620 0.678860 14.0000 28.0855
482 1 Si 14 12.898340 12.898340 4.752020 14.0000 28.0855
483 1 Si 14 15.613780 12.898340 2.036580 14.0000 28.0855
484 1 Si 14 12.898340 15.613780 2.036580 14.0000 28.0855
485 1 Si 14 11.540620 14.256060 3.394300 14.0000 28.0855
486 1 Si 14 14.256060 11.540620 3.394300 14.0000 28.0855
487 1 Si 14 14.256060 14.256060 0.678860 14.0000 28.0855
488 1 Si 14 15.613780 15.613780 4.752020 14.0000 28.0855
489 1 Si 14 11.540620 11.540620 6.109740 14.0000 28.0855
490 1 Si 14 12.898340 12.898340 10.182900 14.0000 28.0855
491 1 Si 14 15.613780 12.898340 7.467460 14.0000 28.0855
492 1 Si 14 12.898340 15.613780 7.467460 14.0000 28.0855
493 1 Si 14 11.540620 14.256060 8.825180 14.0000 28.0855
494 1 Si 14 14.256060 11.540620 8.825180 14.0000 28.0855
495 1 Si 14 14.256060 14.256060 6.109740 14.0000 28.0855
496 1 Si 14 15.613780 15.613780 10.182900 14.0000 28.0855
497 1 Si 14 11.540620 11.540620 11.540620 14.0000 28.0855
498 1 Si 14 12.898340 12.898340 15.613780 14.0000 28.0855
499 1 Si 14 15.613780 12.898340 12.898340 14.0000 28.0855
500 1 Si 14 12.898340 15.613780 12.898340 14.0000 28.0855
501 1 Si 14 11.540620 14.256060 14.256060 14.0000 28.0855
502 1 Si 14 14.256060 11.540620 14.256060 14.0000 28.0855
503 1 Si 14 14.256060 14.256060 11.540620 14.0000 28.0855
504 1 Si 14 15.613780 15.613780 15.613780 14.0000 28.0855
505 1 Si 14 11.540620 11.540620 16.971500 14.0000 28.0855
506 1 Si 14 12.898340 12.898340 21.044660 14.0000 28.0855
507 1 Si 14 15.613780 12.898340 18.329220 14.0000 28.0855
508 1 Si 14 12.898340 15.613780 18.329220 14.0000 28.0855
509 1 Si 14 11.540620 14.256060 19.686940 14.0000 28.0855
510 1 Si 14 14.256060 11.540620 19.686940 14.0000 28.0855
511 1 Si 14 14.256060 14.256060 16.971500 14.0000 28.0855
512 1 Si 14 15.613780 15.613780 21.044660 14.0000 28.0855
513 1 Si 14 11.540620 11.540620 22.402380 14.0000 28.0855
514 1 Si 14 12.898340 12.898340 26.475540 14.0000 28.0855
515 1 Si 14 15.613780 12.898340 23.760100 14.0000 28.0855
516 1 Si 14 12.898340 15.613780 23.760100 14.0000 28.0855
517 1 Si 14 11.540620 14.256060 25.117820 14.0000 28.0855
518 1 Si 14 14.256060 11.540620 25.117820 14.0000 28.0855
519 1 Si 14 14.256060 14.256060 22.402380 14.0000 28.0855
520 1 Si 14 15.613780 15.613780 26.475540 14.0000 28.0855
521 1 Si 14 11.540620 16.971500 0.678860 14.0000 28.0855
522 1 Si 14 12.898340 18.329220 4.752020 14.0000 28.0855
523 1 Si 14 15.613780 18.329220 2.036580 14.0000 28.0855
524 1 Si 14 12.898340 21.044660 2.036580 14.0000 28.0855
525 1 Si 14 11.540620 19.686940 3.394300 14.0000 28.0855
526 1 Si 14 14.256060 16.971500 3.394300 14.0000 28.0855
527 1 Si 14 14.256060 19.686940 0.678860 14.0000 28.0855
528 1 Si 14 15.613780 21.044660 4.752020 14.0000 28.0855
529 1 Si 14 11.540620 16.971500 6.109740 14.0000 28.0855
530 1 Si 14 12.898340 18.329220 10.182900 14.0000 28.0855
531 1 Si 14 15.613780 18.329220 7.467460 14.0000 28.0855
532 1 Si 14 12.898340 21.044660 7.467460 14.0000 28.0855
533 1 Si 14 11.540620 19.686940 8.825180 14.0000 28.0855
534 1 Si 14 14.256060 16.971500 8.825180 14.0000 28.0855
535 1 Si 14 14.256060 19.686940 6.109740 14.0000 28.0855
536 1 Si 14 15.613780 21.044660 10.182900 14.0000 28.0855
537 1 Si 14 11.540620 16.971500 11.540620 14.0000 28.0855
538 1 Si 14 12.898340 18.329220 15.613780 14.0000 28.0855
539 1 Si 14 15.613780 18.329220 12.898340 14.0000 28.0855
540 1 Si 14 12.898340 21.044660 12.898340 14.0000 28.0855
541 1 Si 14 11.540620 19.686940 14.256060 14.0000 28.0855
542 1 Si 14 14.256060 16.971500 14.256060 14.0000 28.0855
543 1 Si 14 14.256060 19.686940 11.540620 14.0000 28.0855
544 1 Si 14 15.613780 21.044660 15.613780 14.0000 28.0855
545 1 Si 14 11.540620 16.971500 16.971500 14.0000 28.0855
546 1 Si 14 12.898340 18.329220 21.044660 14.0000 28.0855
547 1 Si 14 15.613780 18.329220 18.329220 14.0000 28.0855
548 1 Si 14 12.898340 21.044660 18.329220 14.0000 28.0855
549 1 Si 14 11.540620 19.686940 19.686940 14.0000 28.0855
550 1 Si 14 14.256060 16.971500 19.686940 14.0000 28.0855
551 1 Si 14 14.256060 19.686940 16.971500 14.0000 28.0855
552 1 Si 14 15.613780 21.044660 21.044660 14.0000 28.0855
553 1 Si 14 11.540620 16.971500 22.402380 14.0000 28.0855
554 1 Si 14 12.898340 18.329220 26.475540 14.0000 28.0855
555 1 Si 14 15.613780 18.329220 23.760100 14.0000 28.0855
556 1 Si 14 12.898340 21.044660 23.760100 14.0000 28.0855
557 1 Si 14 11.540620 19.686940 25.117820 14.0000 28.0855
558 1 Si 14 14.256060 16.971500 25.117820 14.0000 28.0855
559 1 Si 14 14.256060 19.686940 22.402380 14.0000 28.0855
560 1 Si 14 15.613780 21.044660 26.475540 14.0000 28.0855
561 1 Si 14 11.540620 22.402380 0.678860 14.0000 28.0855
562 1 Si 14 12.898340 23.760100 4.752020 14.0000 28.0855
563 1 Si 14 15.613780 23.760100 2.036580 14.0000 28.0855
564 1 Si 14 12.898340 26.475540 2.036580 14.0000 28.0855
565 1 Si 14 11.540620 25.117820 3.394300 14.0000 28.0855
566 1 Si 14 14.256060 22.402380 3.394300 14.0000 28.0855
567 1 Si 14 14.256060 25.117820 0.678860 14.0000 28.0855
568 1 Si 14 15.613780 26.475540 4.752020 14.0000 28.0855
569 1 Si 14 11.540620 22.402380 6.109740 14.0000 28.0855
570 1 Si 14 12.898340 23.760100 10.182900 14.0000 28.0855
571 1 Si 14 15.613780 23.760100 7.467460 14.0000 28.0855
572 1 Si 14 12.898340 26.475540 7.467460 14.0000 28.0855
573 1 Si 14 11.540620 25.117820 8.825180 14.0000 28.0855
574 1 Si 14 14.256060 22.402380 8.825180 14.0000 28.0855
575 1 Si 14 14.256060 25.117820 6.109740 14.0000 28.0855
576 1 Si 14 15.613780 26.475540 10.182900 14.0000 28.0855
577 1 Si 14 11.540620 22.402380 11.540620 14.0000 28.0855
578 1 Si 14 12.898340 23.760100 15.613780 14.0000 28.0855
579 1 Si 14 15.613780 23.760100 12.898340 14.0000 28.0855
580 1 Si 14 12.898340 26.475540 12.898340 14.0000 28.0855
581 1 Si 14 11.540620 25.117820 14.256060 14.0000 28.0855
582 1 Si 14 14.256060 22.402380 14.256060 14.0000 28.0855
583 1 Si 14 14.256060 25.117820 11.540620 14.0000 28.0855
584 1 Si 14 15.613780 26.475540 15.613780 14.0000 28.0855
585 1 Si 14 11.540620 22.402380 16.971500 14.0000 28.0855
586 1 Si 14 12.898340 23.760100 21.044660 14.0000 28.0855
587 1 Si 14 15.613780 23.760100 18.329220 14.0000 28.0855
588 1 Si 14 12.898340 26.475540 18.329220 14.0000 28.0855
589 1 Si 14 11.540620 25.117820 19.686940 14.0000 28.0855
590 1 Si 14 14.256060 22.402380 19.686940 14.0000 28.0855
591 1 Si 14 14.256060 25.117820 16.971500 14.0000 28.0855
592 1 Si 14 15.613780 26.475540 21.044660 14.0000 28.0855
593 1 Si 14 11.540620 22.402380 22.402380 14.0000 28.0855
594 1 Si 14 12.898340 23.760100 26.475540 14.0000 28.0855
595 1 Si 14 15.613780 23.760100 23.760100 14.0000 28.0855
596 1 Si 14 12.898340 26.475540 23.760100 14.0000 28.0855
597 1 Si 14 11.540620 25.117820 25.117820 14.0000 28.0855
598 1 Si 14 14.256060 22.402380 25.117820 14.0000 28.0855
599 1 Si 14 14.256060 25.117820 22.402380 14.0000 28.0855
600 1 Si 14 15.613780 26.475540 26.475540 14.0000 28.0855
601 1 Si 14 16.971500 0.678860 0.678860 14.0000 28.0855
602 1 Si 14 18.329220 2.036580 4.752020 14.0000 28.0855
603 1 Si 14 21.044660 2.036580 2.036580 14.0000 28.0855
604 1 Si 14 18.329220 4.752020 2.036580 14.0000 28.0855
605 1 Si 14 16.971500 3.394300 3.394300 14.0000 28.0855
606 1 Si 14 19.686940 0.678860 3.394300 14.0000 28.0855
607 1 Si 14 19.686940 3.394300 0.678860 14.0000 28.0855
608 1 Si 14 21.044660 4.752020 4.752020 14.0000 28.0855
609 1 Si 14 16.971500 0.678860 6.109740 14.0000 28.0855
610 1 Si 14 18.329220 2.036580 10.182900 14.0000 28.0855
611 1 Si 14 21.044660 2.036580 7.467460 14.0000 28.0855
612 1 Si 14 18.329220 4.752020 7.467460 14.0000 28.0855
613 1 Si 14 16.971500 3.394300 8.825180 14.0000 28.0855
614 1 Si 14 19.686940 0.678860 8.825180 14.0000 28.0855
615 1 Si 14 19.686940 3.394300 6.109740 14.0000 28.0855
616 1 Si 14 21.044660 4.752020 10.182900 14.0000 28.0855
617 1 Si 14 16.971500 0.678860 11.540620 14.0000 28.0855
618 1 Si 14 18.329220 2.036580 15.613780 14.0000 28.0855
619 1 Si 14 21.044660 2.036580 12.898340 14.0000 28.0855
620 1 Si 14 18.329220 4.752020 12.898340 14.0000 28.0855
621 1 Si 14 16.971500 3.394300 14.256060 14.0000 28.0855
622 1 Si 14 19.686940 0.678860 14.256060 14.0000 28.0855
623 1 Si 14 19.686940 3.394300 11.540620 14.0000 28.0855
624 1 Si 14 21.044660 4.752020 15.613780 14.0000 28.0855
625 1 Si 14 16.971500 0.678860 16.971500 14.0000 28.0855
626 1 Si 14 18.329220 2.036580 21.044660 14.0000 28.0855
627 1 Si 14 21.044660 2.036580 18.329220 14.0000 28.0855
628 1 Si 14 18.329220 4.752020 18.329220 14.0000 28.0855
629 1 Si 14 16.971500 3.394300 19.686940 14.0000 28.0855
630 1 Si 14 19.686940 0.678860 19.686940 14.0000 28.0855
631 1 Si 14 19.686940 3.394300 16.971500 14.0000 28.0855
632 1 Si 14 21.044660 4.752020 21.044660 14.0000 28.0855
633 1 Si 14 16.971500 0.678860 22.402380 14.0000 28.0855
634 1 Si 14 18.329220 2.036580 26.475540 14.0000 28.0855
635 1 Si 14 21.044660 2.036580 23.760100 14.0000 28.0855
636 1 Si 14 18.329220 4.752020 23.760100 14.0000 28.0855
637 1 Si 14 16.971500 3.394300 25.117820 14.0000 28.0855
638 1 Si 14 19.686940 0.678860 25.117820 14.0000 28.0855
639 1 Si 14 19.686940 3.394300 22.402380 14.0000 28.0855
640 1 Si 14 21.044660 4.752020 26.475540 14.0000 28.0855
641 1 Si 14 16.971500 6.109740 0.678860 14.0000 28.0855
642 1 Si 14 18.329220 7.467460 4.752020 14.0000 28.0855
643 1 Si 14 21.044660 7.467460 2.036580 14.0000 28.0855
644 1 Si 14 18.329220 10.182900 2.036580 14.0000 28.0855
645 1 Si 14 16.971500 8.825180 3.394300 14.0000 28.0855
646 1 Si 14 19.686940 6.109740 3.394300 14.0000 28.0855
647 1 Si 14 19.686940 8.825180 0.678860 14.0000 28.0855
648 1 Si 14 21.044660 10.182900 4.752020 14.0000 28.0855
649 1 Si 14 16.971500 6.109740 6.109740 14.0000 28.0855
650 1 Si 14 18.329220 7.467460 10.182900 14.0000 28.0855
651 1 Si 14 21.044660 7.467460 7.467460 14.0000 28.0855
652 1 Si 14 18.329220 10.182900 7.467460 14.0000 28.0855
653 1 Si 14 16.971500 8.825180 8.825180 14.0000 28.0855
654 1 Si 14 19.686940 6.109740 8.825180 14.0000 28.0855
655 1 Si 14 19.686940 8.825180 6.109740 14.0000 28.0855
656 1 Si 14 21.044660 10.182900 10.182900 14.0000 28.0855
657 1 Si 14 16.971500 6.109740 11.540620 14.0000 28.0855
658 1 Si 14 18.329220 7.467460 15.613780 14.0000 28.0855
659 1 Si 14 21.044660 7.467460 12.898340 14.0000 28.0855
660 1 Si 14 18.329220 10.182900 12.898340 14.0000 28.0855
661 1 Si 14 16.971500 8.825180 14.256060 14.0000 28.0855
662 1 Si 14 19.686940 6.109740 14.256060 14.0000 28.0855
663 1 Si 14 19.686940 8.825180 11.540620 14.0000 28.0855
664 1 Si 14 21.044660 10.182900 15.613780 14.0000 28.0855
665 1 Si 14 16.971500 6.109740 16.971500 14.0000 28.0855
666 1 Si 14 18.329220 7.467460 21.044660 14.0000 28.0855
667 1 Si 14 21.044660 7.467460 18.329220 14.0000 28.0855
668 1 Si 14 18.329220 10.182900 18.329220 14.0000 28.0855
669 1 Si 14 16.971500 8.825180 19.686940 14.0000 28.0855
670 1 Si 14 19.686940 6.109740 19.686940 14.0000 28.0855
671 1 Si 14 19.686940 8.825180 16.971500 14.0000 28.0855
672 1 Si 14 21.044660 10.182900 21.044660 14.0000 28.0855
673 1 Si 14 16.971500 6.109740 22.402380 14.0000 28.0855
674 1 Si 14 18.329220 7.467460 26.475540 14.0000 28.0855
675 1 Si 14 21.044660 7.467460 23.760100 14.0000 28.0855
676 1 Si 14 18.329220 10.182900 23.760100 14.0000 28.0855
677 1 Si 14 16.971500 8.825180 25.117820 14.0000 28.0855
678 1 Si 14 19.686940 6.109740 25.117820 14.0000 28.0855
679 1 Si 14 19.686940 8.825180 22.402380 14.0000 28.0855
680 1 Si 14 21.044660 10.182900 26.475540 14.0000 28.0855
681 1 Si 14 16.971500 11.540620 0.678860 14.0000 28.0855
682 1 Si 14 18.329220 12.898340 4.752020 14.0000 28.0855
683 1 Si 14 21.044660 12.898340 2.036580 14.0000 28.0855
684 1 Si 14 18.329220 15.613780 2.036580 14.0000 28.0855
685 1 Si 14 16.971500 14.256060 3.394300 14.0000 28.0855
686 1 Si 14 19.686940 11.540620 3.394300 14.0000 28.0855
687 1 Si 14 19.686940 14.256060 0.678860 14.0000 28.0855
688 1 Si 14 21.044660 15.613780 4.752020 14.0000 28.0855
689 1 Si 14 16.971500 11.540620 6.109740 14.0000 28.0855
690 1 Si 14 18.329220 12.898340 10.182900 14.0000 28.0855
691 1 Si 14 21.044660 12.898340 7.467460 14.0000 28.0855
692 1 Si 14 18.329220 15.613780 7.467460 14.0000 28.0855
693 1 Si 14 16.971500 14.256060 8.825180 14.0000 28.0855
694 1 Si 14 19.686940 11.540620 8.825180 14.0000 28.0855
695 1 Si 14 19.686940 14.256060 6.109740 14.0000 28.0855
696 1 Si 14 21.044660 15.613780 10.182900 14.0000 28.0855
697 1 Si 14 16.971500 11.540620 11.540620 14.0000 28.0855
698 1 Si 14 18.329220 12.898340 15.613780 14.0000 28.0855
699 1 Si 14 21.044660 12.898340 12.898340 14.0000 28.0855
700 1 Si 14 18.329220 15.613780 12.898340 14.0000 28.0855
701 1 Si 14 16.971500 14.256060 14.256060 14.0000 28.0855
702 1 Si 14 19.686940 11.540620 14.256060 14.0000 28.0855
703 1 Si 14 19.686940 14.256060 11.540620 14.0000 28.0855
704 1 Si 14 21.044660 15.613780 15.613780 14.0000 28.0855
705 1 Si 14 16.971500 11.540620 16.971500 14.0000 28.0855
706 1 Si 14 18.329220 12.898340 21.044660 14.0000 28.0855
707 1 Si 14 21.044660 12.898340 18.329220 14.0000 28.0855
708 1 Si 14 18.329220 15.613780 18.329220 14.0000 28.0855
709 1 Si 14 16.971500 14.256060 19.686940 14.0000 28.0855
710 1 Si 14 19.686940 11.540620 19.686940 14.0000 28.0855
711 1 Si 14 19.686940 14.256060 16.971500 14.0000 28.0855
712 1 Si 14 21.044660 15.613780 21.044660 14.0000 28.0855
713 1 Si 14 16.971500 11.540620 22.402380 14.0000 28.0855
714 1 Si 14 18.329220 12.898340 26.475540 14.0000 28.0855
715 1 Si 14 21.044660 12.898340 23.760100 14.0000 28.0855
716 1 Si 14 18.329220 15.613780 23.760100 14.0000 28.0855
717 1 Si 14 16.971500 14.256060 25.117820 14.0000 28.0855
718 1 Si 14 19.686940 11.540620 25.117820 14.0000 28.0855
719 1 Si 14 19.686940 14.256060 22.402380 14.0000 28.0855
720 1 Si 14 21.044660 15.613780 26.475540 14.0000 28.0855
721 1 Si 14 16.971500 16.971500 0.678860 14.0000 28.0855
722 1 Si 14 18.329220 18.329220 4.752020 14.0000 28.0855
723 1 Si 14 21.044660 18.329220 2.036580 14.0000 28.0855
724 1 Si 14 18.329220 21.044660 2.036580 14.0000 28.0855
725 1 Si 14 16.971500 19.686940 3.394300 14.0000 28.0855
726 1 Si 14 19.686940 16.971500 3.394300 14.0000 28.0855
727 1 Si 14 19.686940 19.686940 0.678860 14.0000 28.0855
728 1 Si 14 21.044660 21.044660 4.752020 14.0000 28.0855
729 1 Si 14 16.971500 16.971500 6.109740 14.0000 28.0855
730 1 Si 14 18.329220 18.329220 10.182900 14.0000 28.0855
731 1 Si 14 21.044660 18.329220 7.467460 14.0000 28.0855
732 1 Si 14 18.329220 21.044660 7.467460 14.0000 28.0855
733 1 Si 14 16.971500 19.686940 8.825180 14.0000 28.0855
734 1 Si 14 19.686940 16.971500 8.825180 14.0000 28.0855
735 1 Si 14 19.686940 19.686940 6.109740 14.0000 28.0855
736 1 Si 14 21.044660 21.044660 10.182900 14.0000 28.0855
737 1 Si 14 16.971500 16.971500 11.540620 14.0000 28.0855
738 1 Si 14 18.329220 18.329220 15.613780 14.0000 28.0855
739 1 Si 14 21.044660 18.329220 12.898340 14.0000 28.0855
740 1 Si 14 18.329220 21.044660 12.898340 14.0000 28.0855
741 1 Si 14 16.971500 19.686940 14.256060 14.0000 28.0855
742 1 Si 14 19.686940 16.971500 14.256060 14.0000 28.0855
743 1 Si 14 19.686940 19.686940 11.540620 14.0000 28.0855
744 1 Si 14 21.044660 21.044660 15.613780 14.0000 28.0855
745 1 Si 14 16.971500 16.971500 16.971500 14.0000 28.0855
746 1 Si 14 18.329220 18.329220 21.044660 14.0000 28.0855
747 1 Si 14 21.044660 18.329220 18.329220 14.0000 28.0855
748 1 Si 14 18.329220 21.044660 18.329220 14.0000 28.0855
749 1 Si 14 16.971500 19.686940 19.686940 14.0000 28.0855
750 1 Si 14 19.686940 16.971500 19.686940 14.0000 28.0855
751 1 Si 14 19.686940 19.686940 16.971500 14.0000 28.0855
752 1 Si 14 21.044660 21.044660 21.044660 14.0000 28.0855
753 1 Si 14 16.971500 16.971500 22.402380 14.0000 28.0855
754 1 Si 14 18.329220 18.329220 26.475540 14.0000 28.0855
755 1 Si 14 21.044660 18.329220 23.760100 14.0000 28.0855
756 1 Si 14 18.329220 21.044660 23.760100 14.0000 28.0855
757 1 Si 14 16.971500 19.686940 25.117820 14.0000 28.0855
758 1 Si 14 19.686940 16.971500 25.117820 14.0000 28.0855
759 1 Si 14 19.686940 19.686940 22.402380 14.0000 28.0855
760 1 Si 14 21.044660 21.044660 26.475540 14.0000 28.0855
761 1 Si 14 16.971500 22.402380 0.678860 14.0000 28.0855
762 1 Si 14 18.329220 23.760100 4.752020 14.0000 28.0855
763 1 Si 14 21.044660 23.760100 2.036580 14.0000 28.0855
764 1 Si 14 18.329220 26.475540 2.036580 14.0000 28.0855
765 1 Si 14 16.971500 25.117820 3.394300 14.0000 28.0855
766 1 Si 14 19.686940 22.402380 3.394300 14.0000 28.0855
767 1 Si 14 19.686940 25.117820 0.678860 14.0000 28.0855
768 1 Si 14 21.044660 26.475540 4.752020 14.0000 28.0855
769 1 Si 14 16.971500 22.402380 6.109740 14.0000 28.0855
770 1 Si 14 18.329220 23.760100 10.182900 14.0000 28.0855
771 1 Si 14 21.044660 23.760100 7.467460 14.0000 28.0855
772 1 Si 14 18.329220 26.475540 7.467460 14.0000 28.0855
773 1 Si 14 16.971500 25.117820 8.825180 14.0000 28.0855
774 1 Si 14 19.686940 22.402380 8.825180 14.0000 28.0855
775 1 Si 14 19.686940 25.117820 6.109740 14.0000 28.0855
776 1 Si 14 21.044660 26.475540 10.182900 14.0000 28.0855
777 1 Si 14 16.971500 22.402380 11.540620 14.0000 28.0855
778 1 Si 14 18.329220 23.760100 15.613780 14.0000 28.0855
779 1 Si 14 21.044660 23.760100 12.898340 14.0000 28.0855
780 1 Si 14 18.329220 26.475540 12.898340 14.0000 28.0855
781 1 Si 14 16.971500 25.117820 14.256060 14.0000 28.0855
782 1 Si 14 19.686940 22.402380 14.256060 14.0000 28.0855
783 1 Si 14 19.686940 25.117820 11.540620 14.0000 28.0855
784 1 Si 14 21.044660 26.475540 15.613780 14.0000 28.0855
785 1 Si 14 16.971500 22.402380 16.971500 14.0000 28.0855
786 1 Si 14 18.329220 23.760100 21.044660 14.0000 28.0855
787 1 Si 14 21.044660 23.760100 18.329220 14.0000 28.0855
788 1 Si 14 18.329220 26.475540 18.329220 14.0000 28.0855
789 1 Si 14 16.971500 25.117820 19.686940 14.0000 28.0855
790 1 Si 14 19.686940 22.402380 19.686940 14.0000 28.0855
791 1 Si 14 19.686940 25.117820 16.971500 14.0000 28.0855
792 1 Si 14 21.044660 26.475540 21.044660 14.0000 28.0855
793 1 Si 14 16.971500 22.402380 22.402380 14.0000 28.0855
794 1 Si 14 18.329220 23.760100 26.475540 14.0000 28.0855
795 1 Si 14 21.044660 23.760100 23.760100 14.0000 28.0855
796 1 Si 14 18.329220 26.475540 23.760100 14.0000 28.0855
797 1 Si 14 16.971500 25.117820 25.117820 14.0000 28.0855
798 1 Si 14 19.686940 22.402380 25.117820 14.0000 28.0855
799 1 Si 14 19.686940 25.117820 22.402380 14.0000 28.0855
800 1 Si 14 21.044660 26.475540 26.475540 14.0000 28.0855
801 1 Si 14 22.402380 0.678860 0.678860 14.0000 28.0855
802 1 Si 14 23.760100 2.036580 4.752020 14.0000 28.0855
803 1 Si 14 26.475540 2.036580 2.036580 14.0000 28.0855
804 1 Si 14 23.760100 4.752020 2.036580 14.0000 28.0855
805 1 Si 14 22.402380 3.394300 3.394300 14.0000 28.0855
806 1 Si 14 25.117820 0.678860 3.394300 14.0000 28.0855
807 1 Si 14 25.117820 3.394300 0.678860 14.0000 28.0855
808 1 Si 14 26.475540 4.752020 4.752020 14.0000 28.0855
809 1 Si 14 22.402380 0.678860 6.109740 14.0000 28.0855
810 1 Si 14 23.760100 2.036580 10.182900 14.0000 28.0855
811 1 Si 14 26.475540 2.036580 7.467460 14.0000 28.0855
812 1 Si 14 23.760100 4.752020 7.467460 14.0000 28.0855
813 1 Si 14 22.402380 3.394300 8.825180 14.0000 28.0855
814 1 Si 14 25.117820 0.678860 8.825180 14.0000 28.0855
815 1 Si 14 25.117820 3.394300 6.109740 14.0000 28.0855
816 1 Si 14 26.475540 4.752020 10.182900 14.0000 28.0855
817 1 Si 14 22.402380 0.678860 11.540620 14.0000 28.0855
818 1 Si 14 23.760100 2.036580 15.613780 14.0000 28.0855
819 1 Si 14 26.475540 2.036580 12.898340 14.0000 28.0855
820 1 Si 14 23.760100 4.752020 12.898340 14.0000 28.0855
821 1 Si 14 22.402380 3.394300 14.256060 14.0000 28.0855
822 1 Si 14 25.117820 0.678860 14.256060 14.0000 28.0855
823 1 Si 14 25.117820 3.394300 11.540620 14.0000 28.0855
824 1 Si 14 26.475540 4.752020 15.613780 14.0000 28.0855
825 1 Si 14 22.402380 0.678860 16.971500 14.0000 28.0855
826 1 Si 14 23.760100 2.036580 21.044660 14.0000 28.0855
827 1 Si 14 26.475540 2.036580 18.329220 14.0000 28.0855
828 1 Si 14 23.760100 4.752020 18.329220 14.0000 28.0855
829 1 Si 14 22.402380 3.394300 19.686940 14.0000 28.0855
830 1 Si 14 25.117820 0.678860 19.686940 14.0000 28.0855
831 1 Si 14 25.117820 3.394300 16.971500 14.0000 28.0855
832 1 Si 14 26.475540 4.752020 21.044660 14.0000 28.0855
833 1 Si 14 22.402380 0.678860 22.402380 14.0000 28.0855
834 1 Si 14 23.760100 2.036580 26.475540 14.0000 28.0855
835 1 Si 14 26.475540 2.036580 23.760100 14.0000 28.0855
836 1 Si 14 23.760100 4.752020 23.760100 14.0000 28.0855
837 1 Si 14 22.402380 3.394300 25.117820 14.0000 28.0855
838 1 Si 14 25.117820 0.678860 25.117820 14.0000 28.0855
839 1 Si 14 25.117820 3.394300 22.402380 14.0000 28.0855
840 1 Si 14 26.475540 4.752020 26.475540 14.0000 28.0855
841 1 Si 14 22.402380 6.109740 0.678860 14.0000 28.0855
842 1 Si 14 23.760100 7.467460 4.752020 14.0000 28.0855
843 1 Si 14 26.475540 7.467460 2.036580 14.0000 28.0855
844 1 Si 14 23.760100 10.182900 2.036580 14.0000 28.0855
845 1 Si 14 22.402380 8.825180 3.394300 14.0000 28.0855
846 1 Si 14 25.117820 6.109740 3.394300 14.0000 28.0855
847 1 Si 14 25.117820 8.825180 0.678860 14.0000 28.0855
848 1 Si 14 26.475540 10.182900 4.752020 14.0000 28.0855
849 1 Si 14 22.402380 6.109740 6.109740 14.0000 28.0855
850 1 Si 14 23.760100 7.467460 10.182900 14.0000 28.0855
851 1 Si 14 26.475540 7.467460 7.467460 14.0000 28.0855
852 1 Si 14 23.760100 10.182900 7.467460 14.0000 28.0855
853 1 Si 14 22.402380 8.825180 8.825180 14.0000 28.0855
854 1 Si 14 25.117820 6.109740 8.825180 14.0000 28.0855
855 1 Si 14 25.117820 8.825180 6.109740 14.0000 28.0855
856 1 Si 14 26.475540 10.182900 10.182900 14.0000 28.0855
857 1 Si 14 22.402380 6.109740 11.540620 14.0000 28.0855
858 1 Si 14 23.760100 7.467460 15.613780 14.0000 28.0855
859 1 Si 14 26.475540 7.467460 12.898340 14.0000 28.0855
860 1 Si 14 23.760100 10.182900 12.898340 14.0000 28.0855
861 1 Si 14 22.402380 8.825180 14.256060 14.0000 28.0855
862 1 Si 14 25.117820 6.109740 14.256060 14.0000 28.0855
863 1 Si 14 25.117820 8.825180 11.540620 14.0000 28.0855
864 1 Si 14 26.475540 10.182900 15.613780 14.0000 28.0855
865 1 Si 14 22.402380 6.109740 16.971500 14.0000 28.0855
866 1 Si 14 23.760100 7.467460 21.044660 14.0000 28.0855
867 1 Si 14 26.475540 7.467460 18.329220 14.0000 28.0855
868 1 Si 14 23.760100 10.182900 18.329220 14.0000 28.0855
869 1 Si 14 22.402380 8.825180 19.686940 14.0000 28.0855
870 1 Si 14 25.117820 6.109740 19.686940 14.0000 28.0855
871 1 Si 14 25.117820 8.825180 16.971500 14.0000 28.0855
872 1 Si 14 26.475540 10.182900 21.044660 14.0000 28.0855
873 1 Si 14 22.402380 6.109740 22.402380 14.0000 28.0855
874 1 Si 14 23.760100 7.467460 26.475540 14.0000 28.0855
875 1 Si 14 26.475540 7.467460 23.760100 14.0000 28.0855
876 1 Si 14 23.760100 10.182900 23.760100 14.0000 28.0855
877 1 Si 14 22.402380 8.825180 25.117820 14.0000 28.0855
878 1 Si 14 25.117820 6.109740 25.117820 14.0000 28.0855
879 1 Si 14 25.117820 8.825180 22.402380 14.0000 28.0855
880 1 Si 14 26.475540 10.182900 26.475540 14.0000 28.0855
881 1 Si 14 22.402380 11.540620 0.678860 14.0000 28.0855
882 1 Si 14 23.760100 12.898340 4.752020 14.0000 28.0855
883 1 Si 14 26.475540 12.898340 2.036580 14.0000 28.0855
884 1 Si 14 23.760100 15.613780 2.036580 14.0000 28.0855
885 1 Si 14 22.402380 14.256060 3.394300 14.0000 28.0855
886 1 Si 14 25.117820 11.540620 3.394300 14.0000 28.0855
887 1 Si 14 25.117820 14.256060 0.678860 14.0000 28.0855
888 1 Si 14 26.475540 15.613780 4.752020 14.0000 28.0855
889 1 Si 14 22.402380 11.540620 6.109740 14.0000 28.0855
890 1 Si 14 23.760100 12.898340 10.182900 14.0000 28.0855
891 1 Si 14 26.475540 12.898340 7.467460 14.0000 28.0855
892 1 Si 14 23.760100 15.613780 7.467460 14.0000 28.0855
893 1 Si 14 22.402380 14.256060 8.825180 14.0000 28.0855
894 1 Si 14 25.117820 11.540620 8.825180 14.0000 28.0855
895 1 Si 14 25.117820 14.256060 6.109740 14.0000 28.0855
896 1 Si 14 26.475540 15.613780 10.182900 14.0000 28.0855
897 1 Si 14 22.402380 11.540620 11.540620 14.0000 28.0855
898 1 Si 14 23.760100 12.898340 15.613780 14.0000 28.0855
899 1 Si 14 26.475540 12.898340 12.898340 14.0000 28.0855
900 1 Si 14 23.760100 15.613780 12.898340 14.0000 28.0855
901 1 Si 14 22.402380 14.256060 14.256060 14.0000 28.0855
902 1 Si 14 25.117820 11.540620 14.256060 14.0000 28.0855
903 1 Si 14 25.117820 14.256060 11.540620 14.0000 28.0855
904 1 Si 14 26.475540 15.613780 15.613780 14.0000 28.0855
905 1 Si 14 22.402380 11.540620 16.971500 14.0000 28.0855
906 1 Si 14 23.760100 12.898340 21.044660 14.0000 28.0855
907 1 Si 14 26.475540 12.898340 18.329220 14.0000 28.0855
908 1 Si 14 23.760100 15.613780 18.329220 14.0000 28.0855
909 1 Si 14 22.402380 14.256060 19.686940 14.0000 28.0855
910 1 Si 14 25.117820 11.540620 19.686940 14.0000 28.0855
911 1 Si 14 25.117820 14.256060 16.971500 14.0000 28.0855
912 1 Si 14 26.475540 15.613780 21.044660 14.0000 28.0855
913 1 Si 14 22.402380 11.540620 22.402380 14.0000 28.0855
914 1 Si 14 23.760100 12.898340 26.475540 14.0000 28.0855
915 1 Si 14 26.475540 12.898340 23.760100 14.0000 28.0855
916 1 Si 14 23.760100 15.613780 23.760100 14.0000 28.0855
917 1 Si 14 22.402380 14.256060 25.117820 14.0000 28.0855
918 1 Si 14 25.117820 11.540620 25.117820 14.0000 28.0855
919 1 Si 14 25.117820 14.256060 22.402380 14.0000 28.0855
920 1 Si 14 26.475540 15.613780 26.475540 14.0000 28.0855
921 1 Si 14 22.402380 16.971500 0.678860 14.0000 28.0855
922 1 Si 14 23.760100 18.329220 4.752020 14.0000 28.0855
923 1 Si 14 26.475540 18.329220 2.036580 14.0000 28.0855
924 1 Si 14 23.760100 21.044660 2.036580 14.0000 28.0855
925 1 Si 14 22.402380 19.686940 3.394300 14.0000 28.0855
926 1 Si 14 25.117820 16.971500 3.394300 14.0000 28.0855
927 1 Si 14 25.117820 19.686940 0.678860 14.0000 28.0855
928 1 Si 14 26.475540 21.044660 4.752020 14.0000 28.0855
929 1 Si 14 22.402380 16.971500 6.109740 14.0000 28.0855
930 1 Si 14 23.760100 18.329220 10.182900 14.0000 28.0855
931 1 Si 14 26.475540 18.329220 7.467460 14.0000 28.0855
932 1 Si 14 23.760100 21.044660 7.467460 14.0000 28.0855
933 1 Si 14 22.402380 19.686940 8.825180 14.0000 28.0855
934 1 Si 14 25.117820 16.971500 8.825180 14.0000 28.0855
935 1 Si 14 25.117820 19.686940 6.109740 14.0000 28.0855
936 1 Si 14 26.475540 21.044660 10.182900 14.0000 28.0855
937 1 Si 14 22.402380 16.971500 11.540620 14.0000 28.0855
938 1 Si 14 23.760100 18.329220 15.613780 14.0000 28.0855
939 1 Si 14 26.475540 18.329220 12.898340 14.0000 28.0855
940 1 Si 14 23.760100 21.044660 12.898340 14.0000 28.0855
941 1 Si 14 22.402380 19.686940 14.256060 14.0000 28.0855
942 1 Si 14 25.117820 16.971500 14.256060 14.0000 28.0855
943 1 Si 14 25.117820 19.686940 11.540620 14.0000 28.0855
944 1 Si 14 26.475540 21.044660 15.613780 14.0000 28.0855
945 1 Si 14 22.402380 16.971500 16.971500 14.0000 28.0855
946 1 Si 14 23.760100 18.329220 21.044660 14.0000 28.0855
947 1 Si 14 26.475540 18.329220 18.329220 14.0000 28.0855
948 1 Si 14 23.760100 21.044660 18.329220 14.0000 28.0855
949 1 Si 14 22.402380 19.686940 19.686940 14.0000 28.0855
950 1 Si 14 25.117820 16.971500 19.686940 14.0000 28.0855
951 1 Si 14 25.117820 19.686940 16.971500 14.0000 28.0855
952 1 Si 14 26.475540 21.044660 21.044660 14.0000 28.0855
953 1 Si 14 22.402380 16.971500 22.402380 14.0000 28.0855
954 1 Si 14 23.760100 18.329220 26.475540 14.0000 28.0855
955 1 Si 14 26.475540 18.329220 23.760100 14.0000 28.0855
956 1 Si 14 23.760100 21.044660 23.760100 14.0000 28.0855
957 1 Si 14 22.402380 19.686940 25.117820 14.0000 28.0855
958 1 Si 14 25.117820 16.971500 25.117820 14.0000 28.0855
959 1 Si 14 25.117820 19.686940 22.402380 14.0000 28.0855
960 1 Si 14 26.475540 21.044660 26.475540 14.0000 28.0855
961 1 Si 14 22.402380 22.402380 0.678860 14.0000 28.0855
962 1 Si 14 23.760100 23.760100 4.752020 14.0000 28.0855
963 1 Si 14 26.475540 23.760100 2.036580 14.0000 28.0855
964 1 Si 14 23.760100 26.475540 2.036580 14.0000 28.0855
965 1 Si 14 22.402380 25.117820 3.394300 14.0000 28.0855
966 1 Si 14 25.117820 22.402380 3.394300 14.0000 28.0855
967 1 Si 14 25.117820 25.117820 0.678860 14.0000 28.0855
968 1 Si 14 26.475540 26.475540 4.752020 14.0000 28.0855
969 1 Si 14 22.402380 22.402380 6.109740 14.0000 28.0855
970 1 Si 14 23.760100 23.760100 10.182900 14.0000 28.0855
971 1 Si 14 26.475540 23.760100 7.467460 14.0000 28.0855
972 1 Si 14 23.760100 26.475540 7.467460 14.0000 28.0855
973 1 Si 14 22.402380 25.117820 8.825180 14.0000 28.0855
974 1 Si 14 25.117820 22.402380 8.825180 14.0000 28.0855
975 1 Si 14 25.117820 25.117820 6.109740 14.0000 28.0855
976 1 Si 14 26.475540 26.475540 10.182900 14.0000 28.0855
977 1 Si 14 22.402380 22.402380 11.540620 14.0000 28.0855
978 1 Si 14 23.760100 23.760100 15.613780 14.0000 28.0855
979 1 Si 14 26.475540 23.760100 12.898340 14.0000 28.0855
980 1 Si 14 23.760100 26.475540 12.898340 14.0000 28.0855
981 1 Si 14 22.402380 25.117820 14.256060 14.0000 28.0855
982 1 Si 14 25.117820 22.402380 14.256060 14.0000 28.0855
983 1 Si 14 25.117820 25.117820 11.540620 14.0000 28.0855
984 1 Si 14 26.475540 26.475540 15.613780 14.0000 28.0855
985 1 Si 14 22.402380 22.402380 16.971500 14.0000 28.0855
986 1 Si 14 23.760100 23.760100 21.044660 14.0000 28.0855
987 1 Si 14 26.475540 23.760100 18.329220 14.0000 28.0855
988 1 Si 14 23.760100 26.475540 18.329220 14.0000 28.0855
989 1 Si 14 22.402380 25.117820 19.686940 14.0000 28.0855
990 1 Si 14 25.117820 22.402380 19.686940 14.0000 28.0855
991 1 Si 14 25.117820 25.117820 16.971500 14.0000 28.0855
992 1 Si 14 26.475540 26.475540 21.044660 14.0000 28.0855
993 1 Si 14 22.402380 22.402380 22.402380 14.0000 28.0855
994 1 Si 14 23.760100 23.760100 26.475540 14.0000 28.0855
995 1 Si 14 26.475540 23.760100 23.760100 14.0000 28.0855
996 1 Si 14 23.760100 26.475540 23.760100 14.0000 28.0855
997 1 Si 14 22.402380 25.117820 25.117820 14.0000 28.0855
998 1 Si 14 25.117820 22.402380 25.117820 14.0000 28.0855
999 1 Si 14 25.117820 25.117820 22.402380 14.0000 28.0855
1000 1 Si 14 26.475540 26.475540 26.475540 14.0000 28.0855
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 20
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-05
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 1.00E-05
max_scf 20
No outer loop optimization
step_size 5.00E-01
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 144 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 225.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -180 179 Points: 360
PW_GRID| Bounds 2 -180 179 Points: 360
PW_GRID| Bounds 3 -180 179 Points: 360
PW_GRID| Volume element (a.u.^3) 0.2896E-02 Volume (a.u.^3) 135119.2544
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 324000.0 324000 324000
PW_GRID| G-Rays 900.0 900 900
PW_GRID| Real Space Points 324000.0 388800 259200
PW_GRID| Information for grid number 2
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 144 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 75.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -108 107 Points: 216
PW_GRID| Bounds 2 -108 107 Points: 216
PW_GRID| Bounds 3 -108 107 Points: 216
PW_GRID| Volume element (a.u.^3) 0.1341E-01 Volume (a.u.^3) 135119.2544
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 69984.0 70416 69768
PW_GRID| G-Rays 324.0 326 323
PW_GRID| Real Space Points 69984.0 93312 46656
PW_GRID| Information for grid number 3
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 25.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -60 59 Points: 120
PW_GRID| Bounds 2 -60 59 Points: 120
PW_GRID| Bounds 3 -60 59 Points: 120
PW_GRID| Volume element (a.u.^3) 0.7819E-01 Volume (a.u.^3) 135119.2544
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 12000.0 12120 11880
PW_GRID| G-Rays 100.0 101 99
PW_GRID| Real Space Points 12000.0 12000 12000
PW_GRID| Information for grid number 4
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 8.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -36 35 Points: 72
PW_GRID| Bounds 2 -36 35 Points: 72
PW_GRID| Bounds 3 -36 35 Points: 72
PW_GRID| Volume element (a.u.^3) 0.3620 Volume (a.u.^3) 135119.2544
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 2592.0 2736 2520
PW_GRID| G-Rays 36.0 38 35
PW_GRID| Real Space Points 2592.0 2592 2592
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -180 179 Points: 360
RS_GRID| Bounds 2 -180 179 Points: 360
RS_GRID| Bounds 3 -180 179 Points: 360
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 24
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 24
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 24
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 138.0 138 138
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 108.0 108 108
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 108.0 108 108
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -108 107 Points: 216
RS_GRID| Bounds 2 -108 107 Points: 216
RS_GRID| Bounds 3 -108 107 Points: 216
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 26
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 26
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 26
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 106.0 106 106
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 88.0 88 88
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 88.0 88 88
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -60 59 Points: 120
RS_GRID| Bounds 2 -60 59 Points: 120
RS_GRID| Bounds 3 -60 59 Points: 120
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -36 35 Points: 72
RS_GRID| Bounds 2 -36 35 Points: 72
RS_GRID| Bounds 3 -36 35 Points: 72
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
CELL_OPT| Pressure tolerance [bar]: 100.0
CELL_OPT| Keep angles between the cell vectors: NO
CELL_OPT| Keep cell symmetry: NO
CELL_OPT| Constraint: NONE
*******************************************************************************
*** STARTING CELL OPTIMIZATION ***
*** L-BFGS ***
*******************************************************************************
--------------------------
OPTIMIZATION STEP: 1
--------------------------
CELL| Volume [angstrom^3]: 20022.607469
CELL| Vector a [angstrom]: 27.154 0.000 0.000 |a| = 27.154400
CELL| Vector b [angstrom]: 0.000 27.154 0.000 |b| = 27.154400
CELL| Vector c [angstrom]: 0.000 0.000 27.154 |c| = 27.154400
CELL| Angle (b,c), alpha [degree]: 90.000000
CELL| Angle (a,c), beta [degree]: 90.000000
CELL| Angle (a,b), gamma [degree]: 90.000000
CELL| Numerically orthorhombic: YES
Number of electrons: 14000
Number of occupied orbitals: 7000
Number of molecular orbitals: 7000
Number of orbital functions: 22000
Number of independent orbital functions: 22000
Extrapolation method: initial_guess
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: Si
Electronic structure
Total number of core electrons 0.00
Total number of valence electrons 14.00
Total number of electrons 14.00
Multiplicity not specified
S 2.00 2.00 2.00
P 6.00 2.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 1.01013 -288.082331132573
2 0.516972 -288.113326640916
3 0.738636E-02 -288.127866758611
4 0.190363E-02 -288.127885783887
5 0.281381E-05 -288.127886645091
6 0.254095E-07 -288.127886645100
Energy components [Hartree] Total Energy :: -288.127886645100
Band Energy :: -161.924876678994
Kinetic Energy :: 288.973903799352
Potential Energy :: -577.101790444452
Virial (-V/T) :: 1.997072340640
Core Energy :: -401.013820024775
XC Energy :: -19.618709893360
Coulomb Energy :: 132.504643273035
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -65.091317 -1771.224823
2 0 2.000 -5.020372 -136.611277
3 0 2.000 -0.350746 -9.544287
1 1 6.000 -3.458832 -94.119611
2 1 2.000 -0.123506 -3.360767
Total Electron Density at R=0: 1699.913273
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
14000 14000.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.80E-01 29.4 0.02982787 -282329.0269419108 -2.82E+05
2 OT DIIS 0.80E-01 16.4 0.00749394 -288112.0872000280 -5.78E+03
3 OT DIIS 0.80E-01 15.4 0.00403307 -288405.0218861245 -2.93E+02
4 OT DIIS 0.80E-01 15.1 0.00241871 -288505.7876317322 -1.01E+02
5 OT DIIS 0.80E-01 15.1 0.00220465 -288568.3663753435 -6.26E+01
6 OT DIIS 0.80E-01 15.3 0.00202196 -288676.3003416008 -1.08E+02
7 OT DIIS 0.80E-01 15.1 0.00141894 -289009.7626130803 -3.33E+02
8 OT DIIS 0.80E-01 15.1 0.00121312 -289151.6864149114 -1.42E+02
9 OT DIIS 0.80E-01 15.1 0.00076232 -289155.1441890352 -3.46E+00
10 OT DIIS 0.80E-01 15.2 0.00060847 -289184.9679983850 -2.98E+01
11 OT DIIS 0.80E-01 15.2 0.00083793 -289201.4980609189 -1.65E+01
12 OT DIIS 0.80E-01 15.1 0.00042429 -289218.9544073158 -1.75E+01
13 OT DIIS 0.80E-01 15.0 0.00031556 -289228.4184446052 -9.46E+00
14 OT DIIS 0.80E-01 15.3 0.00029391 -289232.5665531710 -4.15E+00
15 OT DIIS 0.80E-01 15.1 0.00027600 -289234.6430675049 -2.08E+00
16 OT DIIS 0.80E-01 15.0 0.00025269 -289239.5099134147 -4.87E+00
17 OT DIIS 0.80E-01 15.0 0.00022192 -289247.2621186976 -7.75E+00
18 OT DIIS 0.80E-01 15.0 0.00021602 -289249.3796076694 -2.12E+00
19 OT DIIS 0.80E-01 15.1 0.00020910 -289252.1559296877 -2.78E+00
20 OT DIIS 0.80E-01 15.0 0.00019792 -289257.6071415684 -5.45E+00
Leaving inner SCF loop after reaching 20 steps.
Electronic density on regular grids: -8626.4559332607 5373.5440667393
Core density on regular grids: 14000.0000000000 0.0000000000
Hard and soft densities (Lebedev): -15220.7405243714 -9847.1963354846
Total Rho_soft + Rho1_hard - Rho1_soft -14000.0001221475
Total charge density (r-space): -0.0001221475
Total Rho_soft + Rho0_soft (g-space): 0.0003372023
Overlap energy of the core charge distribution: 0.00000008131067
Self energy of the core charge distribution: -125660.40724472755392
Core Hamiltonian energy: -161862.34472612332320
Hartree energy: 21000.90989950413496
Exchange-correlation energy: -5474.94030763863157
GAPW| Exc from hard and soft atomic rho1: -15333.82353158014303
GAPW| local Eh = 1 center integrals: -1927.00123108425078
Total energy: -289257.60714156844188
outer SCF iter = 1 RMS gradient = 0.20E-03 energy = -289257.6071415684
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.80E-01 48.0 0.00162296 -289261.4091416805 -3.80E+00
2 OT DIIS 0.80E-01 15.7 0.00852760 -289281.1974520584 -1.98E+01
3 OT DIIS 0.80E-01 15.3 0.01782137 -289270.8475203755 1.03E+01
4 OT DIIS 0.80E-01 15.1 0.02395874 -289254.8219383389 1.60E+01
5 OT DIIS 0.80E-01 15.1 0.01316194 -289283.1778117815 -2.84E+01
6 OT DIIS 0.80E-01 15.1 0.00942760 -289289.9638730196 -6.79E+00
7 OT DIIS 0.80E-01 15.1 0.01465346 -289283.7396411595 6.22E+00
8 OT DIIS 0.80E-01 15.1 0.01944442 -289275.8221778350 7.92E+00
9 OT DIIS 0.80E-01 15.3 0.02103746 -289277.5819797114 -1.76E+00
10 OT DIIS 0.80E-01 15.4 0.03072872 -289215.8482392220 6.17E+01
11 OT DIIS 0.80E-01 15.2 0.04436709 -289153.0426092204 6.28E+01
12 OT DIIS 0.80E-01 15.3 0.06760736 -288795.4837389847 3.58E+02
13 OT DIIS 0.80E-01 15.2 0.11290663 -287920.3185588430 8.75E+02
14 OT DIIS 0.80E-01 15.2 0.13763312 -286874.6562801177 1.05E+03
15 OT DIIS 0.80E-01 15.4 0.16074435 -286136.4081055988 7.38E+02
16 OT DIIS 0.80E-01 15.2 0.19815886 -283759.0027382479 2.38E+03
17 OT DIIS 0.80E-01 15.3 0.22658360 -278768.8348274337 4.99E+03
18 OT DIIS 0.80E-01 15.3 0.25547400 -272002.4773503736 6.77E+03
19 OT DIIS 0.80E-01 15.2 0.31288360 -268253.8766035053 3.75E+03
20 OT DIIS 0.80E-01 15.2 0.29276635 -269187.1072711700 -9.33E+02
Leaving inner SCF loop after reaching 20 steps.
Electronic density on regular grids: -8870.9297864241 5129.0702135759
Core density on regular grids: 14000.0000000000 0.0000000000
Hard and soft densities (Lebedev): -15350.8257092230 -10221.7555459478
Total Rho_soft + Rho1_hard - Rho1_soft -13999.9999496992
Total charge density (r-space): 0.0000503008
Total Rho_soft + Rho0_soft (g-space): 0.0004302658
Overlap energy of the core charge distribution: 0.00000008131067
Self energy of the core charge distribution: -125660.40724472755392
Core Hamiltonian energy: -139750.63840004918166
Hartree energy: 23030.36732131720419
Exchange-correlation energy: -5555.45527715361277
GAPW| Exc from hard and soft atomic rho1: -13817.91682082582338
GAPW| local Eh = 1 center integrals: -7433.05684981229570
Total energy: -269187.10727116995258
outer SCF iter = 2 RMS gradient = 0.29E+00 energy = -269187.1072711700
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.80E-01 52.2 0.04326442 -254325.2933482667 1.49E+04
2 OT DIIS 0.80E-01 15.9 0.03433146 -277085.3890951280 -2.28E+04
3 OT DIIS 0.80E-01 15.4 0.02673494 -278346.1826723341 -1.26E+03
4 OT DIIS 0.80E-01 15.2 0.02380681 -282969.1201995949 -4.62E+03
5 OT SD 0.80E-01 15.1 0.02401168 -284236.4838536498 -1.27E+03
6 OT DIIS 0.80E-01 15.1 0.01766906 -287300.9650718679 -3.06E+03
7 OT SD 0.80E-01 15.1 0.02643347 -284367.0481666581 2.93E+03
8 OT DIIS 0.80E-01 15.1 0.01669963 -287405.5097931497 -3.04E+03
9 OT DIIS 0.80E-01 15.2 0.01814191 -287470.3319570976 -6.48E+01
10 OT DIIS 0.80E-01 15.2 0.01263914 -288458.5023276988 -9.88E+02
11 OT DIIS 0.80E-01 15.3 0.00949887 -288832.1921389425 -3.74E+02
12 OT DIIS 0.80E-01 15.2 0.01321156 -288637.7276183131 1.94E+02
13 OT DIIS 0.80E-01 15.2 0.01077252 -288785.3138999440 -1.48E+02
14 OT DIIS 0.80E-01 15.2 0.01000981 -288945.2590355522 -1.60E+02
15 OT DIIS 0.80E-01 15.2 0.00696101 -289036.3444925181 -9.11E+01
16 OT DIIS 0.80E-01 15.2 0.00239584 -289104.3753300116 -6.80E+01
17 OT DIIS 0.80E-01 15.2 0.00338822 -289105.0565615402 -6.81E-01
18 OT DIIS 0.80E-01 15.2 0.00210962 -289118.2131691254 -1.32E+01
19 OT DIIS 0.80E-01 15.3 0.00108334 -289123.0037021812 -4.79E+00
20 OT DIIS 0.80E-01 15.3 0.00090902 -289125.7340404588 -2.73E+00
Leaving inner SCF loop after reaching 20 steps.
Electronic density on regular grids: -8559.7303426001 5440.2696573999
Core density on regular grids: 14000.0000000000 0.0000000000
Hard and soft densities (Lebedev): -15229.3906323133 -9789.1211047342
Total Rho_soft + Rho1_hard - Rho1_soft -13999.9998701792
Total charge density (r-space): 0.0001298208
Total Rho_soft + Rho0_soft (g-space): 0.0005896051
Overlap energy of the core charge distribution: 0.00000008131067
Self energy of the core charge distribution: -125660.40724472755392
Core Hamiltonian energy: -161941.57176425086800
Hartree energy: 20643.80185911161971
Exchange-correlation energy: -5426.95508450259331
GAPW| Exc from hard and soft atomic rho1: -15492.09005589993649
GAPW| local Eh = 1 center integrals: -1248.51175027078193
Total energy: -289125.73404045880307
outer SCF iter = 3 RMS gradient = 0.91E-03 energy = -289125.7340404588
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.80E-01 48.0 0.00355233 -289129.5645291401 -3.83E+00
2 OT DIIS 0.80E-01 15.9 0.00565097 -289212.5383466448 -8.30E+01
3 OT DIIS 0.80E-01 15.4 0.00875567 -289199.7883196750 1.28E+01
4 OT DIIS 0.80E-01 15.2 0.01458800 -289141.1269533549 5.87E+01
5 OT DIIS 0.80E-01 15.1 0.00442187 -289253.3062781398 -1.12E+02
6 OT DIIS 0.80E-01 15.2 0.00234747 -289261.9387524424 -8.63E+00
7 OT DIIS 0.80E-01 15.3 0.00272482 -289262.4800499922 -5.41E-01
8 OT DIIS 0.80E-01 15.1 0.00248785 -289265.2980564612 -2.82E+00
9 OT DIIS 0.80E-01 15.2 0.00168614 -289268.4652955041 -3.17E+00
10 OT DIIS 0.80E-01 15.2 0.00151215 -289269.3673763968 -9.02E-01
11 OT DIIS 0.80E-01 15.2 0.00163334 -289270.4413492259 -1.07E+00
12 OT DIIS 0.80E-01 15.2 0.00322207 -289268.5871446737 1.85E+00
13 OT DIIS 0.80E-01 15.3 0.00079114 -289273.1646055873 -4.58E+00
14 OT DIIS 0.80E-01 15.2 0.00077428 -289273.6837726332 -5.19E-01
15 OT DIIS 0.80E-01 15.4 0.00071442 -289274.8097181882 -1.13E+00
16 OT DIIS 0.80E-01 15.2 0.00097752 -289276.2111233318 -1.40E+00
17 OT DIIS 0.80E-01 15.2 0.00066904 -289276.9530439224 -7.42E-01
18 OT DIIS 0.80E-01 15.1 0.00054251 -289277.6012248456 -6.48E-01
19 OT DIIS 0.80E-01 15.2 0.00077751 -289279.2984725560 -1.70E+00
20 OT SD 0.80E-01 15.2 0.00086578 -289281.1760505406 -1.88E+00
Leaving inner SCF loop after reaching 20 steps.
Electronic density on regular grids: -8627.5971638296 5372.4028361704
Core density on regular grids: 14000.0000000000 0.0000000000
Hard and soft densities (Lebedev): -15239.4130852834 -9867.0105805863
Total Rho_soft + Rho1_hard - Rho1_soft -13999.9996685267
Total charge density (r-space): 0.0003314733
Total Rho_soft + Rho0_soft (g-space): 0.0007902861
Overlap energy of the core charge distribution: 0.00000008131067
Self energy of the core charge distribution: -125660.40724472755392
Core Hamiltonian energy: -161896.09798014035914
Hartree energy: 21043.09943427607504
Exchange-correlation energy: -5476.11980599386698
GAPW| Exc from hard and soft atomic rho1: -15326.20857369706209
GAPW| local Eh = 1 center integrals: -1965.44188033918454
Total energy: -289281.17605054064188
outer SCF iter = 4 RMS gradient = 0.87E-03 energy = -289281.1760505406
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.80E-01 48.0 0.00304719 -289239.7240198083 4.15E+01
2 OT DIIS 0.80E-01 16.0 0.00195092 -289270.5511821681 -3.08E+01
3 OT DIIS 0.80E-01 15.3 0.00031525 -289283.8810875844 -1.33E+01
4 OT DIIS 0.80E-01 15.4 0.00015296 -289284.4650688458 -5.84E-01
5 OT DIIS 0.80E-01 15.1 0.00014922 -289284.8888822362 -4.24E-01
6 OT SD 0.80E-01 15.1 0.00093858 -289287.9651681737 -3.08E+00
7 OT DIIS 0.80E-01 15.1 0.00085337 -289288.7108622244 -7.46E-01
8 OT DIIS 0.80E-01 15.3 0.00038923 -289294.2480779211 -5.54E+00
9 OT DIIS 0.80E-01 15.2 0.00019182 -289299.7180289036 -5.47E+00
10 OT DIIS 0.80E-01 15.2 0.00011197 -289306.9142345667 -7.20E+00
11 OT DIIS 0.80E-01 15.2 0.00011529 -289312.4011200279 -5.49E+00
12 OT DIIS 0.80E-01 15.2 0.00010023 -289313.1108828772 -7.10E-01
13 OT DIIS 0.80E-01 15.2 0.00011034 -289315.8830872055 -2.77E+00
14 OT DIIS 0.80E-01 15.2 0.00009048 -289316.7720883450 -8.89E-01
15 OT DIIS 0.80E-01 15.2 0.00009181 -289319.7444246241 -2.97E+00
16 OT DIIS 0.80E-01 15.3 0.00008595 -289320.3470371042 -6.03E-01
-------------- next part --------------
DBCSR| CPU Multiplication driver BLAS
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Multiplicative factor virtual images 1
DBCSR| Use multiplication densification T
DBCSR| Multiplication size stacks 3
DBCSR| Use memory pool for CPU allocation F
DBCSR| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation F
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
DBCSR| MPI: My node id 0
DBCSR| MPI: Number of nodes 144
DBCSR| OMP: Current number of threads 1
DBCSR| OMP: Max number of threads 1
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00
**** **** ****** ** PROGRAM STARTED AT 2021-04-22 16:01:05.036
***** ** *** *** ** PROGRAM STARTED ON gadi-cpu-clx-1702.gadi.nci.org
** **** ****** PROGRAM STARTED BY hm1876
***** ** ** ** ** PROGRAM PROCESS ID 1270743
**** ** ******* ** PROGRAM STARTED IN /scratch/ad73/hm1876/Si/cp2k-8.1/supe
rcell_c_cell/5x5x5/PBE/FULL_SINGLE_IN
VERSE/DIIS/NO_OUTER_SCF
CP2K| version string: CP2K version 8.1
CP2K| source code revision number: git:0b61f2f
CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel mpi3 scalapack mkl check_
CP2K| diag
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Fri Mar 26 15:42:21 AEDT 2021
CP2K| Program compiled on gadi-cpu-clx-2174.gadi.nci.org.au
CP2K| Program compiled for intel-nci
CP2K| Data directory path /scratch/ad73/hm1876/cp2k-8.1/data
CP2K| Input file name si-pbe-01.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_pob
GLOBAL| Potential file name POTENTIAL
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name si-pbe-01
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. ELPA
GLOBAL| Run type CELL_OPT
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 144
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name Intel(R) Xeon(R) Platinum 8274 CPU @ 3.20GHz
GLOBAL| CPUID 1002
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 197732008 197732008 197732500 197732336
MEMORY| MemFree 179287880 108750236 179287880 155574730
MEMORY| Buffers 4 4 4 4
MEMORY| Cached 2566320 2566320 64314712 23187646
MEMORY| Slab 3316840 3316840 12030004 6422617
MEMORY| SReclaimable 708124 708124 1423676 1078498
MEMORY| MemLikelyFree 182562328 174488628 182562328 179840880
*** Fundamental physical constants (SI units) ***
*** Literature: B. J. Mohr and B. N. Taylor,
*** CODATA recommended values of the fundamental physical
*** constants: 2006, Web Version 5.1
*** http://physics.nist.gov/constants
Speed of light in vacuum [m/s] 2.99792458000000E+08
Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
Planck constant (h) [J*s] 6.62606896000000E-34
Planck constant (h-bar) [J*s] 1.05457162825177E-34
Elementary charge [C] 1.60217648700000E-19
Electron mass [kg] 9.10938215000000E-31
Electron g factor [ ] -2.00231930436220E+00
Proton mass [kg] 1.67262163700000E-27
Fine-structure constant 7.29735253760000E-03
Rydberg constant [1/m] 1.09737315685270E+07
Avogadro constant [1/mol] 6.02214179000000E+23
Boltzmann constant [J/K] 1.38065040000000E-23
Atomic mass unit [kg] 1.66053878200000E-27
Bohr radius [m] 5.29177208590000E-11
*** Conversion factors ***
[u] -> [a.u.] 1.82288848426455E+03
[Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
[a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
[a.u.] -> [s] 2.41888432650478E-17
[a.u.] -> [fs] 2.41888432650478E-02
[a.u.] -> [J] 4.35974393937059E-18
[a.u.] -> [N] 8.23872205491840E-08
[a.u.] -> [K] 3.15774647902944E+05
[a.u.] -> [kJ/mol] 2.62549961709828E+03
[a.u.] -> [kcal/mol] 6.27509468713739E+02
[a.u.] -> [Pa] 2.94210107994716E+13
[a.u.] -> [bar] 2.94210107994716E+08
[a.u.] -> [atm] 2.90362800883016E+08
[a.u.] -> [eV] 2.72113838565563E+01
[a.u.] -> [Hz] 6.57968392072181E+15
[a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
[a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
CELL_TOP| Volume [angstrom^3]: 20022.607469
CELL_TOP| Vector a [angstrom 27.154 0.000 0.000 |a| = 27.154400
CELL_TOP| Vector b [angstrom 0.000 27.154 0.000 |b| = 27.154400
CELL_TOP| Vector c [angstrom 0.000 0.000 27.154 |c| = 27.154400
CELL_TOP| Angle (b,c), alpha [degree]: 90.000000
CELL_TOP| Angle (a,c), beta [degree]: 90.000000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000000
CELL_TOP| Numerically orthorhombic: YES
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 20022.607469
CELL| Vector a [angstrom]: 27.154 0.000 0.000 |a| = 27.154400
CELL| Vector b [angstrom]: 0.000 27.154 0.000 |b| = 27.154400
CELL| Vector c [angstrom]: 0.000 0.000 27.154 |c| = 27.154400
CELL| Angle (b,c), alpha [degree]: 90.000000
CELL| Angle (a,c), beta [degree]: 90.000000
CELL| Angle (a,b), gamma [degree]: 90.000000
CELL| Numerically orthorhombic: YES
CELL_REF| Volume [angstrom^3]: 20022.607469
CELL_REF| Vector a [angstrom 27.154 0.000 0.000 |a| = 27.154400
CELL_REF| Vector b [angstrom 0.000 27.154 0.000 |b| = 27.154400
CELL_REF| Vector c [angstrom 0.000 0.000 27.154 |c| = 27.154400
CELL_REF| Angle (b,c), alpha [degree]: 90.000000
CELL_REF| Angle (a,c), beta [degree]: 90.000000
CELL_REF| Angle (a,b), gamma [degree]: 90.000000
CELL_REF| Numerically orthorhombic: YES
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2020) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
DFT| Multiplicity 1
DFT| Number of spin states 1
DFT| Charge 0
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing NONE
DFT| XC derivatives PW
FUNCTIONAL| ROUTINE=NEW
FUNCTIONAL| PBE:
FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
FUNCTIONAL| pp. 3865-3868, (1996){spin unpolarized}
QS| Method: GAPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 225.0
QS| Multi grid cutoff [a.u.]: 1) grid level 225.0
QS| 2) grid level 75.0
QS| 3) grid level 25.0
QS| 4) grid level 8.3
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 30.0
QS| Interaction thresholds: eps_pgf_orb: 1.0E-05
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-12
QS| eps_rho_gspace: 1.0E-10
QS| eps_rho_rspace: 1.0E-10
QS| eps_gvg_rspace: 1.0E-05
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 1.0E-07
QS| GAPW| eps_fit: 1.0E-04
QS| GAPW| eps_iso: 1.0E-12
QS| GAPW| eps_svd: 1.0E-08
QS| GAPW| eps_cpc: 1.0E-10
QS| GAPW| atom-r-grid: quadrature: GC_LOG
QS| GAPW| atom-s-grid: max l : 4
QS| GAPW| max_l_rho0 : 2
ATOMIC KIND INFORMATION
1. Atomic kind: Si Number of atoms: 1000
Orbital Basis Set pob-TZVP
Number of orbital shell sets: 10
Number of orbital shells: 10
Number of primitive Cartesian functions: 23
Number of Cartesian basis functions: 23
Number of spherical basis functions: 22
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 44773.358078 1.202149
6717.199210 2.239250
1528.896033 3.789230
432.547466 5.729998
140.615052 7.113534
49.857637 6.030953
18.434975 2.128445
2 1 2s 86.533886 1.536501
26.624607 2.821403
4.495306 -2.560153
3 1 3s 2.103505 0.872313
1.010609 0.229953
4 1 3s 0.742244 0.569928
5 1 3s 0.216076 0.225874
6 1 2px 394.475036 9.456760
93.137683 12.171647
29.519609 12.964511
10.781664 10.221548
4.162657 5.124066
6 1 2py 394.475036 9.456760
93.137683 12.171647
29.519609 12.964511
10.781664 10.221548
4.162657 5.124066
6 1 2pz 394.475036 9.456760
93.137683 12.171647
29.519609 12.964511
10.781664 10.221548
4.162657 5.124066
7 1 3px 1.449932 2.267904
7 1 3py 1.449932 2.267904
7 1 3pz 1.449932 2.267904
8 1 3px 0.594929 0.744768
8 1 3py 0.594929 0.744768
8 1 3pz 0.594929 0.744768
9 1 3px 0.114679 0.095125
9 1 3py 0.114679 0.095125
9 1 3pz 0.114679 0.095125
10 1 3dx2 0.507409 0.502095
10 1 3dxy 0.507409 0.869655
10 1 3dxz 0.507409 0.869655
10 1 3dy2 0.507409 0.502095
10 1 3dyz 0.507409 0.869655
10 1 3dz2 0.507409 0.502095
The atoms of this atomic kind are PAW atoms (GAPW):
Hard Gaussian function radius: 1.512
Rho0 radius: 1.512
Maximum GTO radius used for PAW projector construction: 24.566
GAPW Soft Basis Set pob-TZVP_soft
Number of orbital shell sets: 10
Number of orbital shells: 10
Number of primitive Cartesian functions: 9
Number of Cartesian basis functions: 23
Number of spherical basis functions: 22
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s
2 1 2s
3 1 3s 2.103505 0.872313
1.010609 0.229953
4 1 3s 0.742244 0.569928
5 1 3s 0.216076 0.225874
6 1 2px 4.162657 5.124066
6 1 2py 4.162657 5.124066
6 1 2pz 4.162657 5.124066
7 1 3px 1.449932 2.267904
7 1 3py 1.449932 2.267904
7 1 3pz 1.449932 2.267904
8 1 3px 0.594929 0.744768
8 1 3py 0.594929 0.744768
8 1 3pz 0.594929 0.744768
9 1 3px 0.114679 0.095125
9 1 3py 0.114679 0.095125
9 1 3pz 0.114679 0.095125
10 1 3dx2 0.507409 0.502095
10 1 3dxy 0.507409 0.869655
10 1 3dxz 0.507409 0.869655
10 1 3dy2 0.507409 0.502095
10 1 3dyz 0.507409 0.869655
10 1 3dz2 0.507409 0.502095
AE Potential information for ALL
Description: All-electron potential
Krack, Parrinello, PCCP 2, 2105 (2000)
Gaussian exponent of the core charge distribution: 2.582645
Electronic configuration (s p d ...): 6 8 0
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 1
- Atoms: 1000
- Shell sets: 10000
- Shells: 10000
- Primitive Cartesian functions: 23000
- Cartesian basis functions: 23000
- Spherical basis functions: 22000
Maximum angular momentum of the orbital basis functions: 2
MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
Atom Kind Element X Y Z Z(eff) Mass
1 1 Si 14 0.678860 0.678860 0.678860 14.0000 28.0855
2 1 Si 14 2.036580 2.036580 4.752020 14.0000 28.0855
3 1 Si 14 4.752020 2.036580 2.036580 14.0000 28.0855
4 1 Si 14 2.036580 4.752020 2.036580 14.0000 28.0855
5 1 Si 14 0.678860 3.394300 3.394300 14.0000 28.0855
6 1 Si 14 3.394300 0.678860 3.394300 14.0000 28.0855
7 1 Si 14 3.394300 3.394300 0.678860 14.0000 28.0855
8 1 Si 14 4.752020 4.752020 4.752020 14.0000 28.0855
9 1 Si 14 0.678860 0.678860 6.109740 14.0000 28.0855
10 1 Si 14 2.036580 2.036580 10.182900 14.0000 28.0855
11 1 Si 14 4.752020 2.036580 7.467460 14.0000 28.0855
12 1 Si 14 2.036580 4.752020 7.467460 14.0000 28.0855
13 1 Si 14 0.678860 3.394300 8.825180 14.0000 28.0855
14 1 Si 14 3.394300 0.678860 8.825180 14.0000 28.0855
15 1 Si 14 3.394300 3.394300 6.109740 14.0000 28.0855
16 1 Si 14 4.752020 4.752020 10.182900 14.0000 28.0855
17 1 Si 14 0.678860 0.678860 11.540620 14.0000 28.0855
18 1 Si 14 2.036580 2.036580 15.613780 14.0000 28.0855
19 1 Si 14 4.752020 2.036580 12.898340 14.0000 28.0855
20 1 Si 14 2.036580 4.752020 12.898340 14.0000 28.0855
21 1 Si 14 0.678860 3.394300 14.256060 14.0000 28.0855
22 1 Si 14 3.394300 0.678860 14.256060 14.0000 28.0855
23 1 Si 14 3.394300 3.394300 11.540620 14.0000 28.0855
24 1 Si 14 4.752020 4.752020 15.613780 14.0000 28.0855
25 1 Si 14 0.678860 0.678860 16.971500 14.0000 28.0855
26 1 Si 14 2.036580 2.036580 21.044660 14.0000 28.0855
27 1 Si 14 4.752020 2.036580 18.329220 14.0000 28.0855
28 1 Si 14 2.036580 4.752020 18.329220 14.0000 28.0855
29 1 Si 14 0.678860 3.394300 19.686940 14.0000 28.0855
30 1 Si 14 3.394300 0.678860 19.686940 14.0000 28.0855
31 1 Si 14 3.394300 3.394300 16.971500 14.0000 28.0855
32 1 Si 14 4.752020 4.752020 21.044660 14.0000 28.0855
33 1 Si 14 0.678860 0.678860 22.402380 14.0000 28.0855
34 1 Si 14 2.036580 2.036580 26.475540 14.0000 28.0855
35 1 Si 14 4.752020 2.036580 23.760100 14.0000 28.0855
36 1 Si 14 2.036580 4.752020 23.760100 14.0000 28.0855
37 1 Si 14 0.678860 3.394300 25.117820 14.0000 28.0855
38 1 Si 14 3.394300 0.678860 25.117820 14.0000 28.0855
39 1 Si 14 3.394300 3.394300 22.402380 14.0000 28.0855
40 1 Si 14 4.752020 4.752020 26.475540 14.0000 28.0855
41 1 Si 14 0.678860 6.109740 0.678860 14.0000 28.0855
42 1 Si 14 2.036580 7.467460 4.752020 14.0000 28.0855
43 1 Si 14 4.752020 7.467460 2.036580 14.0000 28.0855
44 1 Si 14 2.036580 10.182900 2.036580 14.0000 28.0855
45 1 Si 14 0.678860 8.825180 3.394300 14.0000 28.0855
46 1 Si 14 3.394300 6.109740 3.394300 14.0000 28.0855
47 1 Si 14 3.394300 8.825180 0.678860 14.0000 28.0855
48 1 Si 14 4.752020 10.182900 4.752020 14.0000 28.0855
49 1 Si 14 0.678860 6.109740 6.109740 14.0000 28.0855
50 1 Si 14 2.036580 7.467460 10.182900 14.0000 28.0855
51 1 Si 14 4.752020 7.467460 7.467460 14.0000 28.0855
52 1 Si 14 2.036580 10.182900 7.467460 14.0000 28.0855
53 1 Si 14 0.678860 8.825180 8.825180 14.0000 28.0855
54 1 Si 14 3.394300 6.109740 8.825180 14.0000 28.0855
55 1 Si 14 3.394300 8.825180 6.109740 14.0000 28.0855
56 1 Si 14 4.752020 10.182900 10.182900 14.0000 28.0855
57 1 Si 14 0.678860 6.109740 11.540620 14.0000 28.0855
58 1 Si 14 2.036580 7.467460 15.613780 14.0000 28.0855
59 1 Si 14 4.752020 7.467460 12.898340 14.0000 28.0855
60 1 Si 14 2.036580 10.182900 12.898340 14.0000 28.0855
61 1 Si 14 0.678860 8.825180 14.256060 14.0000 28.0855
62 1 Si 14 3.394300 6.109740 14.256060 14.0000 28.0855
63 1 Si 14 3.394300 8.825180 11.540620 14.0000 28.0855
64 1 Si 14 4.752020 10.182900 15.613780 14.0000 28.0855
65 1 Si 14 0.678860 6.109740 16.971500 14.0000 28.0855
66 1 Si 14 2.036580 7.467460 21.044660 14.0000 28.0855
67 1 Si 14 4.752020 7.467460 18.329220 14.0000 28.0855
68 1 Si 14 2.036580 10.182900 18.329220 14.0000 28.0855
69 1 Si 14 0.678860 8.825180 19.686940 14.0000 28.0855
70 1 Si 14 3.394300 6.109740 19.686940 14.0000 28.0855
71 1 Si 14 3.394300 8.825180 16.971500 14.0000 28.0855
72 1 Si 14 4.752020 10.182900 21.044660 14.0000 28.0855
73 1 Si 14 0.678860 6.109740 22.402380 14.0000 28.0855
74 1 Si 14 2.036580 7.467460 26.475540 14.0000 28.0855
75 1 Si 14 4.752020 7.467460 23.760100 14.0000 28.0855
76 1 Si 14 2.036580 10.182900 23.760100 14.0000 28.0855
77 1 Si 14 0.678860 8.825180 25.117820 14.0000 28.0855
78 1 Si 14 3.394300 6.109740 25.117820 14.0000 28.0855
79 1 Si 14 3.394300 8.825180 22.402380 14.0000 28.0855
80 1 Si 14 4.752020 10.182900 26.475540 14.0000 28.0855
81 1 Si 14 0.678860 11.540620 0.678860 14.0000 28.0855
82 1 Si 14 2.036580 12.898340 4.752020 14.0000 28.0855
83 1 Si 14 4.752020 12.898340 2.036580 14.0000 28.0855
84 1 Si 14 2.036580 15.613780 2.036580 14.0000 28.0855
85 1 Si 14 0.678860 14.256060 3.394300 14.0000 28.0855
86 1 Si 14 3.394300 11.540620 3.394300 14.0000 28.0855
87 1 Si 14 3.394300 14.256060 0.678860 14.0000 28.0855
88 1 Si 14 4.752020 15.613780 4.752020 14.0000 28.0855
89 1 Si 14 0.678860 11.540620 6.109740 14.0000 28.0855
90 1 Si 14 2.036580 12.898340 10.182900 14.0000 28.0855
91 1 Si 14 4.752020 12.898340 7.467460 14.0000 28.0855
92 1 Si 14 2.036580 15.613780 7.467460 14.0000 28.0855
93 1 Si 14 0.678860 14.256060 8.825180 14.0000 28.0855
94 1 Si 14 3.394300 11.540620 8.825180 14.0000 28.0855
95 1 Si 14 3.394300 14.256060 6.109740 14.0000 28.0855
96 1 Si 14 4.752020 15.613780 10.182900 14.0000 28.0855
97 1 Si 14 0.678860 11.540620 11.540620 14.0000 28.0855
98 1 Si 14 2.036580 12.898340 15.613780 14.0000 28.0855
99 1 Si 14 4.752020 12.898340 12.898340 14.0000 28.0855
100 1 Si 14 2.036580 15.613780 12.898340 14.0000 28.0855
101 1 Si 14 0.678860 14.256060 14.256060 14.0000 28.0855
102 1 Si 14 3.394300 11.540620 14.256060 14.0000 28.0855
103 1 Si 14 3.394300 14.256060 11.540620 14.0000 28.0855
104 1 Si 14 4.752020 15.613780 15.613780 14.0000 28.0855
105 1 Si 14 0.678860 11.540620 16.971500 14.0000 28.0855
106 1 Si 14 2.036580 12.898340 21.044660 14.0000 28.0855
107 1 Si 14 4.752020 12.898340 18.329220 14.0000 28.0855
108 1 Si 14 2.036580 15.613780 18.329220 14.0000 28.0855
109 1 Si 14 0.678860 14.256060 19.686940 14.0000 28.0855
110 1 Si 14 3.394300 11.540620 19.686940 14.0000 28.0855
111 1 Si 14 3.394300 14.256060 16.971500 14.0000 28.0855
112 1 Si 14 4.752020 15.613780 21.044660 14.0000 28.0855
113 1 Si 14 0.678860 11.540620 22.402380 14.0000 28.0855
114 1 Si 14 2.036580 12.898340 26.475540 14.0000 28.0855
115 1 Si 14 4.752020 12.898340 23.760100 14.0000 28.0855
116 1 Si 14 2.036580 15.613780 23.760100 14.0000 28.0855
117 1 Si 14 0.678860 14.256060 25.117820 14.0000 28.0855
118 1 Si 14 3.394300 11.540620 25.117820 14.0000 28.0855
119 1 Si 14 3.394300 14.256060 22.402380 14.0000 28.0855
120 1 Si 14 4.752020 15.613780 26.475540 14.0000 28.0855
121 1 Si 14 0.678860 16.971500 0.678860 14.0000 28.0855
122 1 Si 14 2.036580 18.329220 4.752020 14.0000 28.0855
123 1 Si 14 4.752020 18.329220 2.036580 14.0000 28.0855
124 1 Si 14 2.036580 21.044660 2.036580 14.0000 28.0855
125 1 Si 14 0.678860 19.686940 3.394300 14.0000 28.0855
126 1 Si 14 3.394300 16.971500 3.394300 14.0000 28.0855
127 1 Si 14 3.394300 19.686940 0.678860 14.0000 28.0855
128 1 Si 14 4.752020 21.044660 4.752020 14.0000 28.0855
129 1 Si 14 0.678860 16.971500 6.109740 14.0000 28.0855
130 1 Si 14 2.036580 18.329220 10.182900 14.0000 28.0855
131 1 Si 14 4.752020 18.329220 7.467460 14.0000 28.0855
132 1 Si 14 2.036580 21.044660 7.467460 14.0000 28.0855
133 1 Si 14 0.678860 19.686940 8.825180 14.0000 28.0855
134 1 Si 14 3.394300 16.971500 8.825180 14.0000 28.0855
135 1 Si 14 3.394300 19.686940 6.109740 14.0000 28.0855
136 1 Si 14 4.752020 21.044660 10.182900 14.0000 28.0855
137 1 Si 14 0.678860 16.971500 11.540620 14.0000 28.0855
138 1 Si 14 2.036580 18.329220 15.613780 14.0000 28.0855
139 1 Si 14 4.752020 18.329220 12.898340 14.0000 28.0855
140 1 Si 14 2.036580 21.044660 12.898340 14.0000 28.0855
141 1 Si 14 0.678860 19.686940 14.256060 14.0000 28.0855
142 1 Si 14 3.394300 16.971500 14.256060 14.0000 28.0855
143 1 Si 14 3.394300 19.686940 11.540620 14.0000 28.0855
144 1 Si 14 4.752020 21.044660 15.613780 14.0000 28.0855
145 1 Si 14 0.678860 16.971500 16.971500 14.0000 28.0855
146 1 Si 14 2.036580 18.329220 21.044660 14.0000 28.0855
147 1 Si 14 4.752020 18.329220 18.329220 14.0000 28.0855
148 1 Si 14 2.036580 21.044660 18.329220 14.0000 28.0855
149 1 Si 14 0.678860 19.686940 19.686940 14.0000 28.0855
150 1 Si 14 3.394300 16.971500 19.686940 14.0000 28.0855
151 1 Si 14 3.394300 19.686940 16.971500 14.0000 28.0855
152 1 Si 14 4.752020 21.044660 21.044660 14.0000 28.0855
153 1 Si 14 0.678860 16.971500 22.402380 14.0000 28.0855
154 1 Si 14 2.036580 18.329220 26.475540 14.0000 28.0855
155 1 Si 14 4.752020 18.329220 23.760100 14.0000 28.0855
156 1 Si 14 2.036580 21.044660 23.760100 14.0000 28.0855
157 1 Si 14 0.678860 19.686940 25.117820 14.0000 28.0855
158 1 Si 14 3.394300 16.971500 25.117820 14.0000 28.0855
159 1 Si 14 3.394300 19.686940 22.402380 14.0000 28.0855
160 1 Si 14 4.752020 21.044660 26.475540 14.0000 28.0855
161 1 Si 14 0.678860 22.402380 0.678860 14.0000 28.0855
162 1 Si 14 2.036580 23.760100 4.752020 14.0000 28.0855
163 1 Si 14 4.752020 23.760100 2.036580 14.0000 28.0855
164 1 Si 14 2.036580 26.475540 2.036580 14.0000 28.0855
165 1 Si 14 0.678860 25.117820 3.394300 14.0000 28.0855
166 1 Si 14 3.394300 22.402380 3.394300 14.0000 28.0855
167 1 Si 14 3.394300 25.117820 0.678860 14.0000 28.0855
168 1 Si 14 4.752020 26.475540 4.752020 14.0000 28.0855
169 1 Si 14 0.678860 22.402380 6.109740 14.0000 28.0855
170 1 Si 14 2.036580 23.760100 10.182900 14.0000 28.0855
171 1 Si 14 4.752020 23.760100 7.467460 14.0000 28.0855
172 1 Si 14 2.036580 26.475540 7.467460 14.0000 28.0855
173 1 Si 14 0.678860 25.117820 8.825180 14.0000 28.0855
174 1 Si 14 3.394300 22.402380 8.825180 14.0000 28.0855
175 1 Si 14 3.394300 25.117820 6.109740 14.0000 28.0855
176 1 Si 14 4.752020 26.475540 10.182900 14.0000 28.0855
177 1 Si 14 0.678860 22.402380 11.540620 14.0000 28.0855
178 1 Si 14 2.036580 23.760100 15.613780 14.0000 28.0855
179 1 Si 14 4.752020 23.760100 12.898340 14.0000 28.0855
180 1 Si 14 2.036580 26.475540 12.898340 14.0000 28.0855
181 1 Si 14 0.678860 25.117820 14.256060 14.0000 28.0855
182 1 Si 14 3.394300 22.402380 14.256060 14.0000 28.0855
183 1 Si 14 3.394300 25.117820 11.540620 14.0000 28.0855
184 1 Si 14 4.752020 26.475540 15.613780 14.0000 28.0855
185 1 Si 14 0.678860 22.402380 16.971500 14.0000 28.0855
186 1 Si 14 2.036580 23.760100 21.044660 14.0000 28.0855
187 1 Si 14 4.752020 23.760100 18.329220 14.0000 28.0855
188 1 Si 14 2.036580 26.475540 18.329220 14.0000 28.0855
189 1 Si 14 0.678860 25.117820 19.686940 14.0000 28.0855
190 1 Si 14 3.394300 22.402380 19.686940 14.0000 28.0855
191 1 Si 14 3.394300 25.117820 16.971500 14.0000 28.0855
192 1 Si 14 4.752020 26.475540 21.044660 14.0000 28.0855
193 1 Si 14 0.678860 22.402380 22.402380 14.0000 28.0855
194 1 Si 14 2.036580 23.760100 26.475540 14.0000 28.0855
195 1 Si 14 4.752020 23.760100 23.760100 14.0000 28.0855
196 1 Si 14 2.036580 26.475540 23.760100 14.0000 28.0855
197 1 Si 14 0.678860 25.117820 25.117820 14.0000 28.0855
198 1 Si 14 3.394300 22.402380 25.117820 14.0000 28.0855
199 1 Si 14 3.394300 25.117820 22.402380 14.0000 28.0855
200 1 Si 14 4.752020 26.475540 26.475540 14.0000 28.0855
201 1 Si 14 6.109740 0.678860 0.678860 14.0000 28.0855
202 1 Si 14 7.467460 2.036580 4.752020 14.0000 28.0855
203 1 Si 14 10.182900 2.036580 2.036580 14.0000 28.0855
204 1 Si 14 7.467460 4.752020 2.036580 14.0000 28.0855
205 1 Si 14 6.109740 3.394300 3.394300 14.0000 28.0855
206 1 Si 14 8.825180 0.678860 3.394300 14.0000 28.0855
207 1 Si 14 8.825180 3.394300 0.678860 14.0000 28.0855
208 1 Si 14 10.182900 4.752020 4.752020 14.0000 28.0855
209 1 Si 14 6.109740 0.678860 6.109740 14.0000 28.0855
210 1 Si 14 7.467460 2.036580 10.182900 14.0000 28.0855
211 1 Si 14 10.182900 2.036580 7.467460 14.0000 28.0855
212 1 Si 14 7.467460 4.752020 7.467460 14.0000 28.0855
213 1 Si 14 6.109740 3.394300 8.825180 14.0000 28.0855
214 1 Si 14 8.825180 0.678860 8.825180 14.0000 28.0855
215 1 Si 14 8.825180 3.394300 6.109740 14.0000 28.0855
216 1 Si 14 10.182900 4.752020 10.182900 14.0000 28.0855
217 1 Si 14 6.109740 0.678860 11.540620 14.0000 28.0855
218 1 Si 14 7.467460 2.036580 15.613780 14.0000 28.0855
219 1 Si 14 10.182900 2.036580 12.898340 14.0000 28.0855
220 1 Si 14 7.467460 4.752020 12.898340 14.0000 28.0855
221 1 Si 14 6.109740 3.394300 14.256060 14.0000 28.0855
222 1 Si 14 8.825180 0.678860 14.256060 14.0000 28.0855
223 1 Si 14 8.825180 3.394300 11.540620 14.0000 28.0855
224 1 Si 14 10.182900 4.752020 15.613780 14.0000 28.0855
225 1 Si 14 6.109740 0.678860 16.971500 14.0000 28.0855
226 1 Si 14 7.467460 2.036580 21.044660 14.0000 28.0855
227 1 Si 14 10.182900 2.036580 18.329220 14.0000 28.0855
228 1 Si 14 7.467460 4.752020 18.329220 14.0000 28.0855
229 1 Si 14 6.109740 3.394300 19.686940 14.0000 28.0855
230 1 Si 14 8.825180 0.678860 19.686940 14.0000 28.0855
231 1 Si 14 8.825180 3.394300 16.971500 14.0000 28.0855
232 1 Si 14 10.182900 4.752020 21.044660 14.0000 28.0855
233 1 Si 14 6.109740 0.678860 22.402380 14.0000 28.0855
234 1 Si 14 7.467460 2.036580 26.475540 14.0000 28.0855
235 1 Si 14 10.182900 2.036580 23.760100 14.0000 28.0855
236 1 Si 14 7.467460 4.752020 23.760100 14.0000 28.0855
237 1 Si 14 6.109740 3.394300 25.117820 14.0000 28.0855
238 1 Si 14 8.825180 0.678860 25.117820 14.0000 28.0855
239 1 Si 14 8.825180 3.394300 22.402380 14.0000 28.0855
240 1 Si 14 10.182900 4.752020 26.475540 14.0000 28.0855
241 1 Si 14 6.109740 6.109740 0.678860 14.0000 28.0855
242 1 Si 14 7.467460 7.467460 4.752020 14.0000 28.0855
243 1 Si 14 10.182900 7.467460 2.036580 14.0000 28.0855
244 1 Si 14 7.467460 10.182900 2.036580 14.0000 28.0855
245 1 Si 14 6.109740 8.825180 3.394300 14.0000 28.0855
246 1 Si 14 8.825180 6.109740 3.394300 14.0000 28.0855
247 1 Si 14 8.825180 8.825180 0.678860 14.0000 28.0855
248 1 Si 14 10.182900 10.182900 4.752020 14.0000 28.0855
249 1 Si 14 6.109740 6.109740 6.109740 14.0000 28.0855
250 1 Si 14 7.467460 7.467460 10.182900 14.0000 28.0855
251 1 Si 14 10.182900 7.467460 7.467460 14.0000 28.0855
252 1 Si 14 7.467460 10.182900 7.467460 14.0000 28.0855
253 1 Si 14 6.109740 8.825180 8.825180 14.0000 28.0855
254 1 Si 14 8.825180 6.109740 8.825180 14.0000 28.0855
255 1 Si 14 8.825180 8.825180 6.109740 14.0000 28.0855
256 1 Si 14 10.182900 10.182900 10.182900 14.0000 28.0855
257 1 Si 14 6.109740 6.109740 11.540620 14.0000 28.0855
258 1 Si 14 7.467460 7.467460 15.613780 14.0000 28.0855
259 1 Si 14 10.182900 7.467460 12.898340 14.0000 28.0855
260 1 Si 14 7.467460 10.182900 12.898340 14.0000 28.0855
261 1 Si 14 6.109740 8.825180 14.256060 14.0000 28.0855
262 1 Si 14 8.825180 6.109740 14.256060 14.0000 28.0855
263 1 Si 14 8.825180 8.825180 11.540620 14.0000 28.0855
264 1 Si 14 10.182900 10.182900 15.613780 14.0000 28.0855
265 1 Si 14 6.109740 6.109740 16.971500 14.0000 28.0855
266 1 Si 14 7.467460 7.467460 21.044660 14.0000 28.0855
267 1 Si 14 10.182900 7.467460 18.329220 14.0000 28.0855
268 1 Si 14 7.467460 10.182900 18.329220 14.0000 28.0855
269 1 Si 14 6.109740 8.825180 19.686940 14.0000 28.0855
270 1 Si 14 8.825180 6.109740 19.686940 14.0000 28.0855
271 1 Si 14 8.825180 8.825180 16.971500 14.0000 28.0855
272 1 Si 14 10.182900 10.182900 21.044660 14.0000 28.0855
273 1 Si 14 6.109740 6.109740 22.402380 14.0000 28.0855
274 1 Si 14 7.467460 7.467460 26.475540 14.0000 28.0855
275 1 Si 14 10.182900 7.467460 23.760100 14.0000 28.0855
276 1 Si 14 7.467460 10.182900 23.760100 14.0000 28.0855
277 1 Si 14 6.109740 8.825180 25.117820 14.0000 28.0855
278 1 Si 14 8.825180 6.109740 25.117820 14.0000 28.0855
279 1 Si 14 8.825180 8.825180 22.402380 14.0000 28.0855
280 1 Si 14 10.182900 10.182900 26.475540 14.0000 28.0855
281 1 Si 14 6.109740 11.540620 0.678860 14.0000 28.0855
282 1 Si 14 7.467460 12.898340 4.752020 14.0000 28.0855
283 1 Si 14 10.182900 12.898340 2.036580 14.0000 28.0855
284 1 Si 14 7.467460 15.613780 2.036580 14.0000 28.0855
285 1 Si 14 6.109740 14.256060 3.394300 14.0000 28.0855
286 1 Si 14 8.825180 11.540620 3.394300 14.0000 28.0855
287 1 Si 14 8.825180 14.256060 0.678860 14.0000 28.0855
288 1 Si 14 10.182900 15.613780 4.752020 14.0000 28.0855
289 1 Si 14 6.109740 11.540620 6.109740 14.0000 28.0855
290 1 Si 14 7.467460 12.898340 10.182900 14.0000 28.0855
291 1 Si 14 10.182900 12.898340 7.467460 14.0000 28.0855
292 1 Si 14 7.467460 15.613780 7.467460 14.0000 28.0855
293 1 Si 14 6.109740 14.256060 8.825180 14.0000 28.0855
294 1 Si 14 8.825180 11.540620 8.825180 14.0000 28.0855
295 1 Si 14 8.825180 14.256060 6.109740 14.0000 28.0855
296 1 Si 14 10.182900 15.613780 10.182900 14.0000 28.0855
297 1 Si 14 6.109740 11.540620 11.540620 14.0000 28.0855
298 1 Si 14 7.467460 12.898340 15.613780 14.0000 28.0855
299 1 Si 14 10.182900 12.898340 12.898340 14.0000 28.0855
300 1 Si 14 7.467460 15.613780 12.898340 14.0000 28.0855
301 1 Si 14 6.109740 14.256060 14.256060 14.0000 28.0855
302 1 Si 14 8.825180 11.540620 14.256060 14.0000 28.0855
303 1 Si 14 8.825180 14.256060 11.540620 14.0000 28.0855
304 1 Si 14 10.182900 15.613780 15.613780 14.0000 28.0855
305 1 Si 14 6.109740 11.540620 16.971500 14.0000 28.0855
306 1 Si 14 7.467460 12.898340 21.044660 14.0000 28.0855
307 1 Si 14 10.182900 12.898340 18.329220 14.0000 28.0855
308 1 Si 14 7.467460 15.613780 18.329220 14.0000 28.0855
309 1 Si 14 6.109740 14.256060 19.686940 14.0000 28.0855
310 1 Si 14 8.825180 11.540620 19.686940 14.0000 28.0855
311 1 Si 14 8.825180 14.256060 16.971500 14.0000 28.0855
312 1 Si 14 10.182900 15.613780 21.044660 14.0000 28.0855
313 1 Si 14 6.109740 11.540620 22.402380 14.0000 28.0855
314 1 Si 14 7.467460 12.898340 26.475540 14.0000 28.0855
315 1 Si 14 10.182900 12.898340 23.760100 14.0000 28.0855
316 1 Si 14 7.467460 15.613780 23.760100 14.0000 28.0855
317 1 Si 14 6.109740 14.256060 25.117820 14.0000 28.0855
318 1 Si 14 8.825180 11.540620 25.117820 14.0000 28.0855
319 1 Si 14 8.825180 14.256060 22.402380 14.0000 28.0855
320 1 Si 14 10.182900 15.613780 26.475540 14.0000 28.0855
321 1 Si 14 6.109740 16.971500 0.678860 14.0000 28.0855
322 1 Si 14 7.467460 18.329220 4.752020 14.0000 28.0855
323 1 Si 14 10.182900 18.329220 2.036580 14.0000 28.0855
324 1 Si 14 7.467460 21.044660 2.036580 14.0000 28.0855
325 1 Si 14 6.109740 19.686940 3.394300 14.0000 28.0855
326 1 Si 14 8.825180 16.971500 3.394300 14.0000 28.0855
327 1 Si 14 8.825180 19.686940 0.678860 14.0000 28.0855
328 1 Si 14 10.182900 21.044660 4.752020 14.0000 28.0855
329 1 Si 14 6.109740 16.971500 6.109740 14.0000 28.0855
330 1 Si 14 7.467460 18.329220 10.182900 14.0000 28.0855
331 1 Si 14 10.182900 18.329220 7.467460 14.0000 28.0855
332 1 Si 14 7.467460 21.044660 7.467460 14.0000 28.0855
333 1 Si 14 6.109740 19.686940 8.825180 14.0000 28.0855
334 1 Si 14 8.825180 16.971500 8.825180 14.0000 28.0855
335 1 Si 14 8.825180 19.686940 6.109740 14.0000 28.0855
336 1 Si 14 10.182900 21.044660 10.182900 14.0000 28.0855
337 1 Si 14 6.109740 16.971500 11.540620 14.0000 28.0855
338 1 Si 14 7.467460 18.329220 15.613780 14.0000 28.0855
339 1 Si 14 10.182900 18.329220 12.898340 14.0000 28.0855
340 1 Si 14 7.467460 21.044660 12.898340 14.0000 28.0855
341 1 Si 14 6.109740 19.686940 14.256060 14.0000 28.0855
342 1 Si 14 8.825180 16.971500 14.256060 14.0000 28.0855
343 1 Si 14 8.825180 19.686940 11.540620 14.0000 28.0855
344 1 Si 14 10.182900 21.044660 15.613780 14.0000 28.0855
345 1 Si 14 6.109740 16.971500 16.971500 14.0000 28.0855
346 1 Si 14 7.467460 18.329220 21.044660 14.0000 28.0855
347 1 Si 14 10.182900 18.329220 18.329220 14.0000 28.0855
348 1 Si 14 7.467460 21.044660 18.329220 14.0000 28.0855
349 1 Si 14 6.109740 19.686940 19.686940 14.0000 28.0855
350 1 Si 14 8.825180 16.971500 19.686940 14.0000 28.0855
351 1 Si 14 8.825180 19.686940 16.971500 14.0000 28.0855
352 1 Si 14 10.182900 21.044660 21.044660 14.0000 28.0855
353 1 Si 14 6.109740 16.971500 22.402380 14.0000 28.0855
354 1 Si 14 7.467460 18.329220 26.475540 14.0000 28.0855
355 1 Si 14 10.182900 18.329220 23.760100 14.0000 28.0855
356 1 Si 14 7.467460 21.044660 23.760100 14.0000 28.0855
357 1 Si 14 6.109740 19.686940 25.117820 14.0000 28.0855
358 1 Si 14 8.825180 16.971500 25.117820 14.0000 28.0855
359 1 Si 14 8.825180 19.686940 22.402380 14.0000 28.0855
360 1 Si 14 10.182900 21.044660 26.475540 14.0000 28.0855
361 1 Si 14 6.109740 22.402380 0.678860 14.0000 28.0855
362 1 Si 14 7.467460 23.760100 4.752020 14.0000 28.0855
363 1 Si 14 10.182900 23.760100 2.036580 14.0000 28.0855
364 1 Si 14 7.467460 26.475540 2.036580 14.0000 28.0855
365 1 Si 14 6.109740 25.117820 3.394300 14.0000 28.0855
366 1 Si 14 8.825180 22.402380 3.394300 14.0000 28.0855
367 1 Si 14 8.825180 25.117820 0.678860 14.0000 28.0855
368 1 Si 14 10.182900 26.475540 4.752020 14.0000 28.0855
369 1 Si 14 6.109740 22.402380 6.109740 14.0000 28.0855
370 1 Si 14 7.467460 23.760100 10.182900 14.0000 28.0855
371 1 Si 14 10.182900 23.760100 7.467460 14.0000 28.0855
372 1 Si 14 7.467460 26.475540 7.467460 14.0000 28.0855
373 1 Si 14 6.109740 25.117820 8.825180 14.0000 28.0855
374 1 Si 14 8.825180 22.402380 8.825180 14.0000 28.0855
375 1 Si 14 8.825180 25.117820 6.109740 14.0000 28.0855
376 1 Si 14 10.182900 26.475540 10.182900 14.0000 28.0855
377 1 Si 14 6.109740 22.402380 11.540620 14.0000 28.0855
378 1 Si 14 7.467460 23.760100 15.613780 14.0000 28.0855
379 1 Si 14 10.182900 23.760100 12.898340 14.0000 28.0855
380 1 Si 14 7.467460 26.475540 12.898340 14.0000 28.0855
381 1 Si 14 6.109740 25.117820 14.256060 14.0000 28.0855
382 1 Si 14 8.825180 22.402380 14.256060 14.0000 28.0855
383 1 Si 14 8.825180 25.117820 11.540620 14.0000 28.0855
384 1 Si 14 10.182900 26.475540 15.613780 14.0000 28.0855
385 1 Si 14 6.109740 22.402380 16.971500 14.0000 28.0855
386 1 Si 14 7.467460 23.760100 21.044660 14.0000 28.0855
387 1 Si 14 10.182900 23.760100 18.329220 14.0000 28.0855
388 1 Si 14 7.467460 26.475540 18.329220 14.0000 28.0855
389 1 Si 14 6.109740 25.117820 19.686940 14.0000 28.0855
390 1 Si 14 8.825180 22.402380 19.686940 14.0000 28.0855
391 1 Si 14 8.825180 25.117820 16.971500 14.0000 28.0855
392 1 Si 14 10.182900 26.475540 21.044660 14.0000 28.0855
393 1 Si 14 6.109740 22.402380 22.402380 14.0000 28.0855
394 1 Si 14 7.467460 23.760100 26.475540 14.0000 28.0855
395 1 Si 14 10.182900 23.760100 23.760100 14.0000 28.0855
396 1 Si 14 7.467460 26.475540 23.760100 14.0000 28.0855
397 1 Si 14 6.109740 25.117820 25.117820 14.0000 28.0855
398 1 Si 14 8.825180 22.402380 25.117820 14.0000 28.0855
399 1 Si 14 8.825180 25.117820 22.402380 14.0000 28.0855
400 1 Si 14 10.182900 26.475540 26.475540 14.0000 28.0855
401 1 Si 14 11.540620 0.678860 0.678860 14.0000 28.0855
402 1 Si 14 12.898340 2.036580 4.752020 14.0000 28.0855
403 1 Si 14 15.613780 2.036580 2.036580 14.0000 28.0855
404 1 Si 14 12.898340 4.752020 2.036580 14.0000 28.0855
405 1 Si 14 11.540620 3.394300 3.394300 14.0000 28.0855
406 1 Si 14 14.256060 0.678860 3.394300 14.0000 28.0855
407 1 Si 14 14.256060 3.394300 0.678860 14.0000 28.0855
408 1 Si 14 15.613780 4.752020 4.752020 14.0000 28.0855
409 1 Si 14 11.540620 0.678860 6.109740 14.0000 28.0855
410 1 Si 14 12.898340 2.036580 10.182900 14.0000 28.0855
411 1 Si 14 15.613780 2.036580 7.467460 14.0000 28.0855
412 1 Si 14 12.898340 4.752020 7.467460 14.0000 28.0855
413 1 Si 14 11.540620 3.394300 8.825180 14.0000 28.0855
414 1 Si 14 14.256060 0.678860 8.825180 14.0000 28.0855
415 1 Si 14 14.256060 3.394300 6.109740 14.0000 28.0855
416 1 Si 14 15.613780 4.752020 10.182900 14.0000 28.0855
417 1 Si 14 11.540620 0.678860 11.540620 14.0000 28.0855
418 1 Si 14 12.898340 2.036580 15.613780 14.0000 28.0855
419 1 Si 14 15.613780 2.036580 12.898340 14.0000 28.0855
420 1 Si 14 12.898340 4.752020 12.898340 14.0000 28.0855
421 1 Si 14 11.540620 3.394300 14.256060 14.0000 28.0855
422 1 Si 14 14.256060 0.678860 14.256060 14.0000 28.0855
423 1 Si 14 14.256060 3.394300 11.540620 14.0000 28.0855
424 1 Si 14 15.613780 4.752020 15.613780 14.0000 28.0855
425 1 Si 14 11.540620 0.678860 16.971500 14.0000 28.0855
426 1 Si 14 12.898340 2.036580 21.044660 14.0000 28.0855
427 1 Si 14 15.613780 2.036580 18.329220 14.0000 28.0855
428 1 Si 14 12.898340 4.752020 18.329220 14.0000 28.0855
429 1 Si 14 11.540620 3.394300 19.686940 14.0000 28.0855
430 1 Si 14 14.256060 0.678860 19.686940 14.0000 28.0855
431 1 Si 14 14.256060 3.394300 16.971500 14.0000 28.0855
432 1 Si 14 15.613780 4.752020 21.044660 14.0000 28.0855
433 1 Si 14 11.540620 0.678860 22.402380 14.0000 28.0855
434 1 Si 14 12.898340 2.036580 26.475540 14.0000 28.0855
435 1 Si 14 15.613780 2.036580 23.760100 14.0000 28.0855
436 1 Si 14 12.898340 4.752020 23.760100 14.0000 28.0855
437 1 Si 14 11.540620 3.394300 25.117820 14.0000 28.0855
438 1 Si 14 14.256060 0.678860 25.117820 14.0000 28.0855
439 1 Si 14 14.256060 3.394300 22.402380 14.0000 28.0855
440 1 Si 14 15.613780 4.752020 26.475540 14.0000 28.0855
441 1 Si 14 11.540620 6.109740 0.678860 14.0000 28.0855
442 1 Si 14 12.898340 7.467460 4.752020 14.0000 28.0855
443 1 Si 14 15.613780 7.467460 2.036580 14.0000 28.0855
444 1 Si 14 12.898340 10.182900 2.036580 14.0000 28.0855
445 1 Si 14 11.540620 8.825180 3.394300 14.0000 28.0855
446 1 Si 14 14.256060 6.109740 3.394300 14.0000 28.0855
447 1 Si 14 14.256060 8.825180 0.678860 14.0000 28.0855
448 1 Si 14 15.613780 10.182900 4.752020 14.0000 28.0855
449 1 Si 14 11.540620 6.109740 6.109740 14.0000 28.0855
450 1 Si 14 12.898340 7.467460 10.182900 14.0000 28.0855
451 1 Si 14 15.613780 7.467460 7.467460 14.0000 28.0855
452 1 Si 14 12.898340 10.182900 7.467460 14.0000 28.0855
453 1 Si 14 11.540620 8.825180 8.825180 14.0000 28.0855
454 1 Si 14 14.256060 6.109740 8.825180 14.0000 28.0855
455 1 Si 14 14.256060 8.825180 6.109740 14.0000 28.0855
456 1 Si 14 15.613780 10.182900 10.182900 14.0000 28.0855
457 1 Si 14 11.540620 6.109740 11.540620 14.0000 28.0855
458 1 Si 14 12.898340 7.467460 15.613780 14.0000 28.0855
459 1 Si 14 15.613780 7.467460 12.898340 14.0000 28.0855
460 1 Si 14 12.898340 10.182900 12.898340 14.0000 28.0855
461 1 Si 14 11.540620 8.825180 14.256060 14.0000 28.0855
462 1 Si 14 14.256060 6.109740 14.256060 14.0000 28.0855
463 1 Si 14 14.256060 8.825180 11.540620 14.0000 28.0855
464 1 Si 14 15.613780 10.182900 15.613780 14.0000 28.0855
465 1 Si 14 11.540620 6.109740 16.971500 14.0000 28.0855
466 1 Si 14 12.898340 7.467460 21.044660 14.0000 28.0855
467 1 Si 14 15.613780 7.467460 18.329220 14.0000 28.0855
468 1 Si 14 12.898340 10.182900 18.329220 14.0000 28.0855
469 1 Si 14 11.540620 8.825180 19.686940 14.0000 28.0855
470 1 Si 14 14.256060 6.109740 19.686940 14.0000 28.0855
471 1 Si 14 14.256060 8.825180 16.971500 14.0000 28.0855
472 1 Si 14 15.613780 10.182900 21.044660 14.0000 28.0855
473 1 Si 14 11.540620 6.109740 22.402380 14.0000 28.0855
474 1 Si 14 12.898340 7.467460 26.475540 14.0000 28.0855
475 1 Si 14 15.613780 7.467460 23.760100 14.0000 28.0855
476 1 Si 14 12.898340 10.182900 23.760100 14.0000 28.0855
477 1 Si 14 11.540620 8.825180 25.117820 14.0000 28.0855
478 1 Si 14 14.256060 6.109740 25.117820 14.0000 28.0855
479 1 Si 14 14.256060 8.825180 22.402380 14.0000 28.0855
480 1 Si 14 15.613780 10.182900 26.475540 14.0000 28.0855
481 1 Si 14 11.540620 11.540620 0.678860 14.0000 28.0855
482 1 Si 14 12.898340 12.898340 4.752020 14.0000 28.0855
483 1 Si 14 15.613780 12.898340 2.036580 14.0000 28.0855
484 1 Si 14 12.898340 15.613780 2.036580 14.0000 28.0855
485 1 Si 14 11.540620 14.256060 3.394300 14.0000 28.0855
486 1 Si 14 14.256060 11.540620 3.394300 14.0000 28.0855
487 1 Si 14 14.256060 14.256060 0.678860 14.0000 28.0855
488 1 Si 14 15.613780 15.613780 4.752020 14.0000 28.0855
489 1 Si 14 11.540620 11.540620 6.109740 14.0000 28.0855
490 1 Si 14 12.898340 12.898340 10.182900 14.0000 28.0855
491 1 Si 14 15.613780 12.898340 7.467460 14.0000 28.0855
492 1 Si 14 12.898340 15.613780 7.467460 14.0000 28.0855
493 1 Si 14 11.540620 14.256060 8.825180 14.0000 28.0855
494 1 Si 14 14.256060 11.540620 8.825180 14.0000 28.0855
495 1 Si 14 14.256060 14.256060 6.109740 14.0000 28.0855
496 1 Si 14 15.613780 15.613780 10.182900 14.0000 28.0855
497 1 Si 14 11.540620 11.540620 11.540620 14.0000 28.0855
498 1 Si 14 12.898340 12.898340 15.613780 14.0000 28.0855
499 1 Si 14 15.613780 12.898340 12.898340 14.0000 28.0855
500 1 Si 14 12.898340 15.613780 12.898340 14.0000 28.0855
501 1 Si 14 11.540620 14.256060 14.256060 14.0000 28.0855
502 1 Si 14 14.256060 11.540620 14.256060 14.0000 28.0855
503 1 Si 14 14.256060 14.256060 11.540620 14.0000 28.0855
504 1 Si 14 15.613780 15.613780 15.613780 14.0000 28.0855
505 1 Si 14 11.540620 11.540620 16.971500 14.0000 28.0855
506 1 Si 14 12.898340 12.898340 21.044660 14.0000 28.0855
507 1 Si 14 15.613780 12.898340 18.329220 14.0000 28.0855
508 1 Si 14 12.898340 15.613780 18.329220 14.0000 28.0855
509 1 Si 14 11.540620 14.256060 19.686940 14.0000 28.0855
510 1 Si 14 14.256060 11.540620 19.686940 14.0000 28.0855
511 1 Si 14 14.256060 14.256060 16.971500 14.0000 28.0855
512 1 Si 14 15.613780 15.613780 21.044660 14.0000 28.0855
513 1 Si 14 11.540620 11.540620 22.402380 14.0000 28.0855
514 1 Si 14 12.898340 12.898340 26.475540 14.0000 28.0855
515 1 Si 14 15.613780 12.898340 23.760100 14.0000 28.0855
516 1 Si 14 12.898340 15.613780 23.760100 14.0000 28.0855
517 1 Si 14 11.540620 14.256060 25.117820 14.0000 28.0855
518 1 Si 14 14.256060 11.540620 25.117820 14.0000 28.0855
519 1 Si 14 14.256060 14.256060 22.402380 14.0000 28.0855
520 1 Si 14 15.613780 15.613780 26.475540 14.0000 28.0855
521 1 Si 14 11.540620 16.971500 0.678860 14.0000 28.0855
522 1 Si 14 12.898340 18.329220 4.752020 14.0000 28.0855
523 1 Si 14 15.613780 18.329220 2.036580 14.0000 28.0855
524 1 Si 14 12.898340 21.044660 2.036580 14.0000 28.0855
525 1 Si 14 11.540620 19.686940 3.394300 14.0000 28.0855
526 1 Si 14 14.256060 16.971500 3.394300 14.0000 28.0855
527 1 Si 14 14.256060 19.686940 0.678860 14.0000 28.0855
528 1 Si 14 15.613780 21.044660 4.752020 14.0000 28.0855
529 1 Si 14 11.540620 16.971500 6.109740 14.0000 28.0855
530 1 Si 14 12.898340 18.329220 10.182900 14.0000 28.0855
531 1 Si 14 15.613780 18.329220 7.467460 14.0000 28.0855
532 1 Si 14 12.898340 21.044660 7.467460 14.0000 28.0855
533 1 Si 14 11.540620 19.686940 8.825180 14.0000 28.0855
534 1 Si 14 14.256060 16.971500 8.825180 14.0000 28.0855
535 1 Si 14 14.256060 19.686940 6.109740 14.0000 28.0855
536 1 Si 14 15.613780 21.044660 10.182900 14.0000 28.0855
537 1 Si 14 11.540620 16.971500 11.540620 14.0000 28.0855
538 1 Si 14 12.898340 18.329220 15.613780 14.0000 28.0855
539 1 Si 14 15.613780 18.329220 12.898340 14.0000 28.0855
540 1 Si 14 12.898340 21.044660 12.898340 14.0000 28.0855
541 1 Si 14 11.540620 19.686940 14.256060 14.0000 28.0855
542 1 Si 14 14.256060 16.971500 14.256060 14.0000 28.0855
543 1 Si 14 14.256060 19.686940 11.540620 14.0000 28.0855
544 1 Si 14 15.613780 21.044660 15.613780 14.0000 28.0855
545 1 Si 14 11.540620 16.971500 16.971500 14.0000 28.0855
546 1 Si 14 12.898340 18.329220 21.044660 14.0000 28.0855
547 1 Si 14 15.613780 18.329220 18.329220 14.0000 28.0855
548 1 Si 14 12.898340 21.044660 18.329220 14.0000 28.0855
549 1 Si 14 11.540620 19.686940 19.686940 14.0000 28.0855
550 1 Si 14 14.256060 16.971500 19.686940 14.0000 28.0855
551 1 Si 14 14.256060 19.686940 16.971500 14.0000 28.0855
552 1 Si 14 15.613780 21.044660 21.044660 14.0000 28.0855
553 1 Si 14 11.540620 16.971500 22.402380 14.0000 28.0855
554 1 Si 14 12.898340 18.329220 26.475540 14.0000 28.0855
555 1 Si 14 15.613780 18.329220 23.760100 14.0000 28.0855
556 1 Si 14 12.898340 21.044660 23.760100 14.0000 28.0855
557 1 Si 14 11.540620 19.686940 25.117820 14.0000 28.0855
558 1 Si 14 14.256060 16.971500 25.117820 14.0000 28.0855
559 1 Si 14 14.256060 19.686940 22.402380 14.0000 28.0855
560 1 Si 14 15.613780 21.044660 26.475540 14.0000 28.0855
561 1 Si 14 11.540620 22.402380 0.678860 14.0000 28.0855
562 1 Si 14 12.898340 23.760100 4.752020 14.0000 28.0855
563 1 Si 14 15.613780 23.760100 2.036580 14.0000 28.0855
564 1 Si 14 12.898340 26.475540 2.036580 14.0000 28.0855
565 1 Si 14 11.540620 25.117820 3.394300 14.0000 28.0855
566 1 Si 14 14.256060 22.402380 3.394300 14.0000 28.0855
567 1 Si 14 14.256060 25.117820 0.678860 14.0000 28.0855
568 1 Si 14 15.613780 26.475540 4.752020 14.0000 28.0855
569 1 Si 14 11.540620 22.402380 6.109740 14.0000 28.0855
570 1 Si 14 12.898340 23.760100 10.182900 14.0000 28.0855
571 1 Si 14 15.613780 23.760100 7.467460 14.0000 28.0855
572 1 Si 14 12.898340 26.475540 7.467460 14.0000 28.0855
573 1 Si 14 11.540620 25.117820 8.825180 14.0000 28.0855
574 1 Si 14 14.256060 22.402380 8.825180 14.0000 28.0855
575 1 Si 14 14.256060 25.117820 6.109740 14.0000 28.0855
576 1 Si 14 15.613780 26.475540 10.182900 14.0000 28.0855
577 1 Si 14 11.540620 22.402380 11.540620 14.0000 28.0855
578 1 Si 14 12.898340 23.760100 15.613780 14.0000 28.0855
579 1 Si 14 15.613780 23.760100 12.898340 14.0000 28.0855
580 1 Si 14 12.898340 26.475540 12.898340 14.0000 28.0855
581 1 Si 14 11.540620 25.117820 14.256060 14.0000 28.0855
582 1 Si 14 14.256060 22.402380 14.256060 14.0000 28.0855
583 1 Si 14 14.256060 25.117820 11.540620 14.0000 28.0855
584 1 Si 14 15.613780 26.475540 15.613780 14.0000 28.0855
585 1 Si 14 11.540620 22.402380 16.971500 14.0000 28.0855
586 1 Si 14 12.898340 23.760100 21.044660 14.0000 28.0855
587 1 Si 14 15.613780 23.760100 18.329220 14.0000 28.0855
588 1 Si 14 12.898340 26.475540 18.329220 14.0000 28.0855
589 1 Si 14 11.540620 25.117820 19.686940 14.0000 28.0855
590 1 Si 14 14.256060 22.402380 19.686940 14.0000 28.0855
591 1 Si 14 14.256060 25.117820 16.971500 14.0000 28.0855
592 1 Si 14 15.613780 26.475540 21.044660 14.0000 28.0855
593 1 Si 14 11.540620 22.402380 22.402380 14.0000 28.0855
594 1 Si 14 12.898340 23.760100 26.475540 14.0000 28.0855
595 1 Si 14 15.613780 23.760100 23.760100 14.0000 28.0855
596 1 Si 14 12.898340 26.475540 23.760100 14.0000 28.0855
597 1 Si 14 11.540620 25.117820 25.117820 14.0000 28.0855
598 1 Si 14 14.256060 22.402380 25.117820 14.0000 28.0855
599 1 Si 14 14.256060 25.117820 22.402380 14.0000 28.0855
600 1 Si 14 15.613780 26.475540 26.475540 14.0000 28.0855
601 1 Si 14 16.971500 0.678860 0.678860 14.0000 28.0855
602 1 Si 14 18.329220 2.036580 4.752020 14.0000 28.0855
603 1 Si 14 21.044660 2.036580 2.036580 14.0000 28.0855
604 1 Si 14 18.329220 4.752020 2.036580 14.0000 28.0855
605 1 Si 14 16.971500 3.394300 3.394300 14.0000 28.0855
606 1 Si 14 19.686940 0.678860 3.394300 14.0000 28.0855
607 1 Si 14 19.686940 3.394300 0.678860 14.0000 28.0855
608 1 Si 14 21.044660 4.752020 4.752020 14.0000 28.0855
609 1 Si 14 16.971500 0.678860 6.109740 14.0000 28.0855
610 1 Si 14 18.329220 2.036580 10.182900 14.0000 28.0855
611 1 Si 14 21.044660 2.036580 7.467460 14.0000 28.0855
612 1 Si 14 18.329220 4.752020 7.467460 14.0000 28.0855
613 1 Si 14 16.971500 3.394300 8.825180 14.0000 28.0855
614 1 Si 14 19.686940 0.678860 8.825180 14.0000 28.0855
615 1 Si 14 19.686940 3.394300 6.109740 14.0000 28.0855
616 1 Si 14 21.044660 4.752020 10.182900 14.0000 28.0855
617 1 Si 14 16.971500 0.678860 11.540620 14.0000 28.0855
618 1 Si 14 18.329220 2.036580 15.613780 14.0000 28.0855
619 1 Si 14 21.044660 2.036580 12.898340 14.0000 28.0855
620 1 Si 14 18.329220 4.752020 12.898340 14.0000 28.0855
621 1 Si 14 16.971500 3.394300 14.256060 14.0000 28.0855
622 1 Si 14 19.686940 0.678860 14.256060 14.0000 28.0855
623 1 Si 14 19.686940 3.394300 11.540620 14.0000 28.0855
624 1 Si 14 21.044660 4.752020 15.613780 14.0000 28.0855
625 1 Si 14 16.971500 0.678860 16.971500 14.0000 28.0855
626 1 Si 14 18.329220 2.036580 21.044660 14.0000 28.0855
627 1 Si 14 21.044660 2.036580 18.329220 14.0000 28.0855
628 1 Si 14 18.329220 4.752020 18.329220 14.0000 28.0855
629 1 Si 14 16.971500 3.394300 19.686940 14.0000 28.0855
630 1 Si 14 19.686940 0.678860 19.686940 14.0000 28.0855
631 1 Si 14 19.686940 3.394300 16.971500 14.0000 28.0855
632 1 Si 14 21.044660 4.752020 21.044660 14.0000 28.0855
633 1 Si 14 16.971500 0.678860 22.402380 14.0000 28.0855
634 1 Si 14 18.329220 2.036580 26.475540 14.0000 28.0855
635 1 Si 14 21.044660 2.036580 23.760100 14.0000 28.0855
636 1 Si 14 18.329220 4.752020 23.760100 14.0000 28.0855
637 1 Si 14 16.971500 3.394300 25.117820 14.0000 28.0855
638 1 Si 14 19.686940 0.678860 25.117820 14.0000 28.0855
639 1 Si 14 19.686940 3.394300 22.402380 14.0000 28.0855
640 1 Si 14 21.044660 4.752020 26.475540 14.0000 28.0855
641 1 Si 14 16.971500 6.109740 0.678860 14.0000 28.0855
642 1 Si 14 18.329220 7.467460 4.752020 14.0000 28.0855
643 1 Si 14 21.044660 7.467460 2.036580 14.0000 28.0855
644 1 Si 14 18.329220 10.182900 2.036580 14.0000 28.0855
645 1 Si 14 16.971500 8.825180 3.394300 14.0000 28.0855
646 1 Si 14 19.686940 6.109740 3.394300 14.0000 28.0855
647 1 Si 14 19.686940 8.825180 0.678860 14.0000 28.0855
648 1 Si 14 21.044660 10.182900 4.752020 14.0000 28.0855
649 1 Si 14 16.971500 6.109740 6.109740 14.0000 28.0855
650 1 Si 14 18.329220 7.467460 10.182900 14.0000 28.0855
651 1 Si 14 21.044660 7.467460 7.467460 14.0000 28.0855
652 1 Si 14 18.329220 10.182900 7.467460 14.0000 28.0855
653 1 Si 14 16.971500 8.825180 8.825180 14.0000 28.0855
654 1 Si 14 19.686940 6.109740 8.825180 14.0000 28.0855
655 1 Si 14 19.686940 8.825180 6.109740 14.0000 28.0855
656 1 Si 14 21.044660 10.182900 10.182900 14.0000 28.0855
657 1 Si 14 16.971500 6.109740 11.540620 14.0000 28.0855
658 1 Si 14 18.329220 7.467460 15.613780 14.0000 28.0855
659 1 Si 14 21.044660 7.467460 12.898340 14.0000 28.0855
660 1 Si 14 18.329220 10.182900 12.898340 14.0000 28.0855
661 1 Si 14 16.971500 8.825180 14.256060 14.0000 28.0855
662 1 Si 14 19.686940 6.109740 14.256060 14.0000 28.0855
663 1 Si 14 19.686940 8.825180 11.540620 14.0000 28.0855
664 1 Si 14 21.044660 10.182900 15.613780 14.0000 28.0855
665 1 Si 14 16.971500 6.109740 16.971500 14.0000 28.0855
666 1 Si 14 18.329220 7.467460 21.044660 14.0000 28.0855
667 1 Si 14 21.044660 7.467460 18.329220 14.0000 28.0855
668 1 Si 14 18.329220 10.182900 18.329220 14.0000 28.0855
669 1 Si 14 16.971500 8.825180 19.686940 14.0000 28.0855
670 1 Si 14 19.686940 6.109740 19.686940 14.0000 28.0855
671 1 Si 14 19.686940 8.825180 16.971500 14.0000 28.0855
672 1 Si 14 21.044660 10.182900 21.044660 14.0000 28.0855
673 1 Si 14 16.971500 6.109740 22.402380 14.0000 28.0855
674 1 Si 14 18.329220 7.467460 26.475540 14.0000 28.0855
675 1 Si 14 21.044660 7.467460 23.760100 14.0000 28.0855
676 1 Si 14 18.329220 10.182900 23.760100 14.0000 28.0855
677 1 Si 14 16.971500 8.825180 25.117820 14.0000 28.0855
678 1 Si 14 19.686940 6.109740 25.117820 14.0000 28.0855
679 1 Si 14 19.686940 8.825180 22.402380 14.0000 28.0855
680 1 Si 14 21.044660 10.182900 26.475540 14.0000 28.0855
681 1 Si 14 16.971500 11.540620 0.678860 14.0000 28.0855
682 1 Si 14 18.329220 12.898340 4.752020 14.0000 28.0855
683 1 Si 14 21.044660 12.898340 2.036580 14.0000 28.0855
684 1 Si 14 18.329220 15.613780 2.036580 14.0000 28.0855
685 1 Si 14 16.971500 14.256060 3.394300 14.0000 28.0855
686 1 Si 14 19.686940 11.540620 3.394300 14.0000 28.0855
687 1 Si 14 19.686940 14.256060 0.678860 14.0000 28.0855
688 1 Si 14 21.044660 15.613780 4.752020 14.0000 28.0855
689 1 Si 14 16.971500 11.540620 6.109740 14.0000 28.0855
690 1 Si 14 18.329220 12.898340 10.182900 14.0000 28.0855
691 1 Si 14 21.044660 12.898340 7.467460 14.0000 28.0855
692 1 Si 14 18.329220 15.613780 7.467460 14.0000 28.0855
693 1 Si 14 16.971500 14.256060 8.825180 14.0000 28.0855
694 1 Si 14 19.686940 11.540620 8.825180 14.0000 28.0855
695 1 Si 14 19.686940 14.256060 6.109740 14.0000 28.0855
696 1 Si 14 21.044660 15.613780 10.182900 14.0000 28.0855
697 1 Si 14 16.971500 11.540620 11.540620 14.0000 28.0855
698 1 Si 14 18.329220 12.898340 15.613780 14.0000 28.0855
699 1 Si 14 21.044660 12.898340 12.898340 14.0000 28.0855
700 1 Si 14 18.329220 15.613780 12.898340 14.0000 28.0855
701 1 Si 14 16.971500 14.256060 14.256060 14.0000 28.0855
702 1 Si 14 19.686940 11.540620 14.256060 14.0000 28.0855
703 1 Si 14 19.686940 14.256060 11.540620 14.0000 28.0855
704 1 Si 14 21.044660 15.613780 15.613780 14.0000 28.0855
705 1 Si 14 16.971500 11.540620 16.971500 14.0000 28.0855
706 1 Si 14 18.329220 12.898340 21.044660 14.0000 28.0855
707 1 Si 14 21.044660 12.898340 18.329220 14.0000 28.0855
708 1 Si 14 18.329220 15.613780 18.329220 14.0000 28.0855
709 1 Si 14 16.971500 14.256060 19.686940 14.0000 28.0855
710 1 Si 14 19.686940 11.540620 19.686940 14.0000 28.0855
711 1 Si 14 19.686940 14.256060 16.971500 14.0000 28.0855
712 1 Si 14 21.044660 15.613780 21.044660 14.0000 28.0855
713 1 Si 14 16.971500 11.540620 22.402380 14.0000 28.0855
714 1 Si 14 18.329220 12.898340 26.475540 14.0000 28.0855
715 1 Si 14 21.044660 12.898340 23.760100 14.0000 28.0855
716 1 Si 14 18.329220 15.613780 23.760100 14.0000 28.0855
717 1 Si 14 16.971500 14.256060 25.117820 14.0000 28.0855
718 1 Si 14 19.686940 11.540620 25.117820 14.0000 28.0855
719 1 Si 14 19.686940 14.256060 22.402380 14.0000 28.0855
720 1 Si 14 21.044660 15.613780 26.475540 14.0000 28.0855
721 1 Si 14 16.971500 16.971500 0.678860 14.0000 28.0855
722 1 Si 14 18.329220 18.329220 4.752020 14.0000 28.0855
723 1 Si 14 21.044660 18.329220 2.036580 14.0000 28.0855
724 1 Si 14 18.329220 21.044660 2.036580 14.0000 28.0855
725 1 Si 14 16.971500 19.686940 3.394300 14.0000 28.0855
726 1 Si 14 19.686940 16.971500 3.394300 14.0000 28.0855
727 1 Si 14 19.686940 19.686940 0.678860 14.0000 28.0855
728 1 Si 14 21.044660 21.044660 4.752020 14.0000 28.0855
729 1 Si 14 16.971500 16.971500 6.109740 14.0000 28.0855
730 1 Si 14 18.329220 18.329220 10.182900 14.0000 28.0855
731 1 Si 14 21.044660 18.329220 7.467460 14.0000 28.0855
732 1 Si 14 18.329220 21.044660 7.467460 14.0000 28.0855
733 1 Si 14 16.971500 19.686940 8.825180 14.0000 28.0855
734 1 Si 14 19.686940 16.971500 8.825180 14.0000 28.0855
735 1 Si 14 19.686940 19.686940 6.109740 14.0000 28.0855
736 1 Si 14 21.044660 21.044660 10.182900 14.0000 28.0855
737 1 Si 14 16.971500 16.971500 11.540620 14.0000 28.0855
738 1 Si 14 18.329220 18.329220 15.613780 14.0000 28.0855
739 1 Si 14 21.044660 18.329220 12.898340 14.0000 28.0855
740 1 Si 14 18.329220 21.044660 12.898340 14.0000 28.0855
741 1 Si 14 16.971500 19.686940 14.256060 14.0000 28.0855
742 1 Si 14 19.686940 16.971500 14.256060 14.0000 28.0855
743 1 Si 14 19.686940 19.686940 11.540620 14.0000 28.0855
744 1 Si 14 21.044660 21.044660 15.613780 14.0000 28.0855
745 1 Si 14 16.971500 16.971500 16.971500 14.0000 28.0855
746 1 Si 14 18.329220 18.329220 21.044660 14.0000 28.0855
747 1 Si 14 21.044660 18.329220 18.329220 14.0000 28.0855
748 1 Si 14 18.329220 21.044660 18.329220 14.0000 28.0855
749 1 Si 14 16.971500 19.686940 19.686940 14.0000 28.0855
750 1 Si 14 19.686940 16.971500 19.686940 14.0000 28.0855
751 1 Si 14 19.686940 19.686940 16.971500 14.0000 28.0855
752 1 Si 14 21.044660 21.044660 21.044660 14.0000 28.0855
753 1 Si 14 16.971500 16.971500 22.402380 14.0000 28.0855
754 1 Si 14 18.329220 18.329220 26.475540 14.0000 28.0855
755 1 Si 14 21.044660 18.329220 23.760100 14.0000 28.0855
756 1 Si 14 18.329220 21.044660 23.760100 14.0000 28.0855
757 1 Si 14 16.971500 19.686940 25.117820 14.0000 28.0855
758 1 Si 14 19.686940 16.971500 25.117820 14.0000 28.0855
759 1 Si 14 19.686940 19.686940 22.402380 14.0000 28.0855
760 1 Si 14 21.044660 21.044660 26.475540 14.0000 28.0855
761 1 Si 14 16.971500 22.402380 0.678860 14.0000 28.0855
762 1 Si 14 18.329220 23.760100 4.752020 14.0000 28.0855
763 1 Si 14 21.044660 23.760100 2.036580 14.0000 28.0855
764 1 Si 14 18.329220 26.475540 2.036580 14.0000 28.0855
765 1 Si 14 16.971500 25.117820 3.394300 14.0000 28.0855
766 1 Si 14 19.686940 22.402380 3.394300 14.0000 28.0855
767 1 Si 14 19.686940 25.117820 0.678860 14.0000 28.0855
768 1 Si 14 21.044660 26.475540 4.752020 14.0000 28.0855
769 1 Si 14 16.971500 22.402380 6.109740 14.0000 28.0855
770 1 Si 14 18.329220 23.760100 10.182900 14.0000 28.0855
771 1 Si 14 21.044660 23.760100 7.467460 14.0000 28.0855
772 1 Si 14 18.329220 26.475540 7.467460 14.0000 28.0855
773 1 Si 14 16.971500 25.117820 8.825180 14.0000 28.0855
774 1 Si 14 19.686940 22.402380 8.825180 14.0000 28.0855
775 1 Si 14 19.686940 25.117820 6.109740 14.0000 28.0855
776 1 Si 14 21.044660 26.475540 10.182900 14.0000 28.0855
777 1 Si 14 16.971500 22.402380 11.540620 14.0000 28.0855
778 1 Si 14 18.329220 23.760100 15.613780 14.0000 28.0855
779 1 Si 14 21.044660 23.760100 12.898340 14.0000 28.0855
780 1 Si 14 18.329220 26.475540 12.898340 14.0000 28.0855
781 1 Si 14 16.971500 25.117820 14.256060 14.0000 28.0855
782 1 Si 14 19.686940 22.402380 14.256060 14.0000 28.0855
783 1 Si 14 19.686940 25.117820 11.540620 14.0000 28.0855
784 1 Si 14 21.044660 26.475540 15.613780 14.0000 28.0855
785 1 Si 14 16.971500 22.402380 16.971500 14.0000 28.0855
786 1 Si 14 18.329220 23.760100 21.044660 14.0000 28.0855
787 1 Si 14 21.044660 23.760100 18.329220 14.0000 28.0855
788 1 Si 14 18.329220 26.475540 18.329220 14.0000 28.0855
789 1 Si 14 16.971500 25.117820 19.686940 14.0000 28.0855
790 1 Si 14 19.686940 22.402380 19.686940 14.0000 28.0855
791 1 Si 14 19.686940 25.117820 16.971500 14.0000 28.0855
792 1 Si 14 21.044660 26.475540 21.044660 14.0000 28.0855
793 1 Si 14 16.971500 22.402380 22.402380 14.0000 28.0855
794 1 Si 14 18.329220 23.760100 26.475540 14.0000 28.0855
795 1 Si 14 21.044660 23.760100 23.760100 14.0000 28.0855
796 1 Si 14 18.329220 26.475540 23.760100 14.0000 28.0855
797 1 Si 14 16.971500 25.117820 25.117820 14.0000 28.0855
798 1 Si 14 19.686940 22.402380 25.117820 14.0000 28.0855
799 1 Si 14 19.686940 25.117820 22.402380 14.0000 28.0855
800 1 Si 14 21.044660 26.475540 26.475540 14.0000 28.0855
801 1 Si 14 22.402380 0.678860 0.678860 14.0000 28.0855
802 1 Si 14 23.760100 2.036580 4.752020 14.0000 28.0855
803 1 Si 14 26.475540 2.036580 2.036580 14.0000 28.0855
804 1 Si 14 23.760100 4.752020 2.036580 14.0000 28.0855
805 1 Si 14 22.402380 3.394300 3.394300 14.0000 28.0855
806 1 Si 14 25.117820 0.678860 3.394300 14.0000 28.0855
807 1 Si 14 25.117820 3.394300 0.678860 14.0000 28.0855
808 1 Si 14 26.475540 4.752020 4.752020 14.0000 28.0855
809 1 Si 14 22.402380 0.678860 6.109740 14.0000 28.0855
810 1 Si 14 23.760100 2.036580 10.182900 14.0000 28.0855
811 1 Si 14 26.475540 2.036580 7.467460 14.0000 28.0855
812 1 Si 14 23.760100 4.752020 7.467460 14.0000 28.0855
813 1 Si 14 22.402380 3.394300 8.825180 14.0000 28.0855
814 1 Si 14 25.117820 0.678860 8.825180 14.0000 28.0855
815 1 Si 14 25.117820 3.394300 6.109740 14.0000 28.0855
816 1 Si 14 26.475540 4.752020 10.182900 14.0000 28.0855
817 1 Si 14 22.402380 0.678860 11.540620 14.0000 28.0855
818 1 Si 14 23.760100 2.036580 15.613780 14.0000 28.0855
819 1 Si 14 26.475540 2.036580 12.898340 14.0000 28.0855
820 1 Si 14 23.760100 4.752020 12.898340 14.0000 28.0855
821 1 Si 14 22.402380 3.394300 14.256060 14.0000 28.0855
822 1 Si 14 25.117820 0.678860 14.256060 14.0000 28.0855
823 1 Si 14 25.117820 3.394300 11.540620 14.0000 28.0855
824 1 Si 14 26.475540 4.752020 15.613780 14.0000 28.0855
825 1 Si 14 22.402380 0.678860 16.971500 14.0000 28.0855
826 1 Si 14 23.760100 2.036580 21.044660 14.0000 28.0855
827 1 Si 14 26.475540 2.036580 18.329220 14.0000 28.0855
828 1 Si 14 23.760100 4.752020 18.329220 14.0000 28.0855
829 1 Si 14 22.402380 3.394300 19.686940 14.0000 28.0855
830 1 Si 14 25.117820 0.678860 19.686940 14.0000 28.0855
831 1 Si 14 25.117820 3.394300 16.971500 14.0000 28.0855
832 1 Si 14 26.475540 4.752020 21.044660 14.0000 28.0855
833 1 Si 14 22.402380 0.678860 22.402380 14.0000 28.0855
834 1 Si 14 23.760100 2.036580 26.475540 14.0000 28.0855
835 1 Si 14 26.475540 2.036580 23.760100 14.0000 28.0855
836 1 Si 14 23.760100 4.752020 23.760100 14.0000 28.0855
837 1 Si 14 22.402380 3.394300 25.117820 14.0000 28.0855
838 1 Si 14 25.117820 0.678860 25.117820 14.0000 28.0855
839 1 Si 14 25.117820 3.394300 22.402380 14.0000 28.0855
840 1 Si 14 26.475540 4.752020 26.475540 14.0000 28.0855
841 1 Si 14 22.402380 6.109740 0.678860 14.0000 28.0855
842 1 Si 14 23.760100 7.467460 4.752020 14.0000 28.0855
843 1 Si 14 26.475540 7.467460 2.036580 14.0000 28.0855
844 1 Si 14 23.760100 10.182900 2.036580 14.0000 28.0855
845 1 Si 14 22.402380 8.825180 3.394300 14.0000 28.0855
846 1 Si 14 25.117820 6.109740 3.394300 14.0000 28.0855
847 1 Si 14 25.117820 8.825180 0.678860 14.0000 28.0855
848 1 Si 14 26.475540 10.182900 4.752020 14.0000 28.0855
849 1 Si 14 22.402380 6.109740 6.109740 14.0000 28.0855
850 1 Si 14 23.760100 7.467460 10.182900 14.0000 28.0855
851 1 Si 14 26.475540 7.467460 7.467460 14.0000 28.0855
852 1 Si 14 23.760100 10.182900 7.467460 14.0000 28.0855
853 1 Si 14 22.402380 8.825180 8.825180 14.0000 28.0855
854 1 Si 14 25.117820 6.109740 8.825180 14.0000 28.0855
855 1 Si 14 25.117820 8.825180 6.109740 14.0000 28.0855
856 1 Si 14 26.475540 10.182900 10.182900 14.0000 28.0855
857 1 Si 14 22.402380 6.109740 11.540620 14.0000 28.0855
858 1 Si 14 23.760100 7.467460 15.613780 14.0000 28.0855
859 1 Si 14 26.475540 7.467460 12.898340 14.0000 28.0855
860 1 Si 14 23.760100 10.182900 12.898340 14.0000 28.0855
861 1 Si 14 22.402380 8.825180 14.256060 14.0000 28.0855
862 1 Si 14 25.117820 6.109740 14.256060 14.0000 28.0855
863 1 Si 14 25.117820 8.825180 11.540620 14.0000 28.0855
864 1 Si 14 26.475540 10.182900 15.613780 14.0000 28.0855
865 1 Si 14 22.402380 6.109740 16.971500 14.0000 28.0855
866 1 Si 14 23.760100 7.467460 21.044660 14.0000 28.0855
867 1 Si 14 26.475540 7.467460 18.329220 14.0000 28.0855
868 1 Si 14 23.760100 10.182900 18.329220 14.0000 28.0855
869 1 Si 14 22.402380 8.825180 19.686940 14.0000 28.0855
870 1 Si 14 25.117820 6.109740 19.686940 14.0000 28.0855
871 1 Si 14 25.117820 8.825180 16.971500 14.0000 28.0855
872 1 Si 14 26.475540 10.182900 21.044660 14.0000 28.0855
873 1 Si 14 22.402380 6.109740 22.402380 14.0000 28.0855
874 1 Si 14 23.760100 7.467460 26.475540 14.0000 28.0855
875 1 Si 14 26.475540 7.467460 23.760100 14.0000 28.0855
876 1 Si 14 23.760100 10.182900 23.760100 14.0000 28.0855
877 1 Si 14 22.402380 8.825180 25.117820 14.0000 28.0855
878 1 Si 14 25.117820 6.109740 25.117820 14.0000 28.0855
879 1 Si 14 25.117820 8.825180 22.402380 14.0000 28.0855
880 1 Si 14 26.475540 10.182900 26.475540 14.0000 28.0855
881 1 Si 14 22.402380 11.540620 0.678860 14.0000 28.0855
882 1 Si 14 23.760100 12.898340 4.752020 14.0000 28.0855
883 1 Si 14 26.475540 12.898340 2.036580 14.0000 28.0855
884 1 Si 14 23.760100 15.613780 2.036580 14.0000 28.0855
885 1 Si 14 22.402380 14.256060 3.394300 14.0000 28.0855
886 1 Si 14 25.117820 11.540620 3.394300 14.0000 28.0855
887 1 Si 14 25.117820 14.256060 0.678860 14.0000 28.0855
888 1 Si 14 26.475540 15.613780 4.752020 14.0000 28.0855
889 1 Si 14 22.402380 11.540620 6.109740 14.0000 28.0855
890 1 Si 14 23.760100 12.898340 10.182900 14.0000 28.0855
891 1 Si 14 26.475540 12.898340 7.467460 14.0000 28.0855
892 1 Si 14 23.760100 15.613780 7.467460 14.0000 28.0855
893 1 Si 14 22.402380 14.256060 8.825180 14.0000 28.0855
894 1 Si 14 25.117820 11.540620 8.825180 14.0000 28.0855
895 1 Si 14 25.117820 14.256060 6.109740 14.0000 28.0855
896 1 Si 14 26.475540 15.613780 10.182900 14.0000 28.0855
897 1 Si 14 22.402380 11.540620 11.540620 14.0000 28.0855
898 1 Si 14 23.760100 12.898340 15.613780 14.0000 28.0855
899 1 Si 14 26.475540 12.898340 12.898340 14.0000 28.0855
900 1 Si 14 23.760100 15.613780 12.898340 14.0000 28.0855
901 1 Si 14 22.402380 14.256060 14.256060 14.0000 28.0855
902 1 Si 14 25.117820 11.540620 14.256060 14.0000 28.0855
903 1 Si 14 25.117820 14.256060 11.540620 14.0000 28.0855
904 1 Si 14 26.475540 15.613780 15.613780 14.0000 28.0855
905 1 Si 14 22.402380 11.540620 16.971500 14.0000 28.0855
906 1 Si 14 23.760100 12.898340 21.044660 14.0000 28.0855
907 1 Si 14 26.475540 12.898340 18.329220 14.0000 28.0855
908 1 Si 14 23.760100 15.613780 18.329220 14.0000 28.0855
909 1 Si 14 22.402380 14.256060 19.686940 14.0000 28.0855
910 1 Si 14 25.117820 11.540620 19.686940 14.0000 28.0855
911 1 Si 14 25.117820 14.256060 16.971500 14.0000 28.0855
912 1 Si 14 26.475540 15.613780 21.044660 14.0000 28.0855
913 1 Si 14 22.402380 11.540620 22.402380 14.0000 28.0855
914 1 Si 14 23.760100 12.898340 26.475540 14.0000 28.0855
915 1 Si 14 26.475540 12.898340 23.760100 14.0000 28.0855
916 1 Si 14 23.760100 15.613780 23.760100 14.0000 28.0855
917 1 Si 14 22.402380 14.256060 25.117820 14.0000 28.0855
918 1 Si 14 25.117820 11.540620 25.117820 14.0000 28.0855
919 1 Si 14 25.117820 14.256060 22.402380 14.0000 28.0855
920 1 Si 14 26.475540 15.613780 26.475540 14.0000 28.0855
921 1 Si 14 22.402380 16.971500 0.678860 14.0000 28.0855
922 1 Si 14 23.760100 18.329220 4.752020 14.0000 28.0855
923 1 Si 14 26.475540 18.329220 2.036580 14.0000 28.0855
924 1 Si 14 23.760100 21.044660 2.036580 14.0000 28.0855
925 1 Si 14 22.402380 19.686940 3.394300 14.0000 28.0855
926 1 Si 14 25.117820 16.971500 3.394300 14.0000 28.0855
927 1 Si 14 25.117820 19.686940 0.678860 14.0000 28.0855
928 1 Si 14 26.475540 21.044660 4.752020 14.0000 28.0855
929 1 Si 14 22.402380 16.971500 6.109740 14.0000 28.0855
930 1 Si 14 23.760100 18.329220 10.182900 14.0000 28.0855
931 1 Si 14 26.475540 18.329220 7.467460 14.0000 28.0855
932 1 Si 14 23.760100 21.044660 7.467460 14.0000 28.0855
933 1 Si 14 22.402380 19.686940 8.825180 14.0000 28.0855
934 1 Si 14 25.117820 16.971500 8.825180 14.0000 28.0855
935 1 Si 14 25.117820 19.686940 6.109740 14.0000 28.0855
936 1 Si 14 26.475540 21.044660 10.182900 14.0000 28.0855
937 1 Si 14 22.402380 16.971500 11.540620 14.0000 28.0855
938 1 Si 14 23.760100 18.329220 15.613780 14.0000 28.0855
939 1 Si 14 26.475540 18.329220 12.898340 14.0000 28.0855
940 1 Si 14 23.760100 21.044660 12.898340 14.0000 28.0855
941 1 Si 14 22.402380 19.686940 14.256060 14.0000 28.0855
942 1 Si 14 25.117820 16.971500 14.256060 14.0000 28.0855
943 1 Si 14 25.117820 19.686940 11.540620 14.0000 28.0855
944 1 Si 14 26.475540 21.044660 15.613780 14.0000 28.0855
945 1 Si 14 22.402380 16.971500 16.971500 14.0000 28.0855
946 1 Si 14 23.760100 18.329220 21.044660 14.0000 28.0855
947 1 Si 14 26.475540 18.329220 18.329220 14.0000 28.0855
948 1 Si 14 23.760100 21.044660 18.329220 14.0000 28.0855
949 1 Si 14 22.402380 19.686940 19.686940 14.0000 28.0855
950 1 Si 14 25.117820 16.971500 19.686940 14.0000 28.0855
951 1 Si 14 25.117820 19.686940 16.971500 14.0000 28.0855
952 1 Si 14 26.475540 21.044660 21.044660 14.0000 28.0855
953 1 Si 14 22.402380 16.971500 22.402380 14.0000 28.0855
954 1 Si 14 23.760100 18.329220 26.475540 14.0000 28.0855
955 1 Si 14 26.475540 18.329220 23.760100 14.0000 28.0855
956 1 Si 14 23.760100 21.044660 23.760100 14.0000 28.0855
957 1 Si 14 22.402380 19.686940 25.117820 14.0000 28.0855
958 1 Si 14 25.117820 16.971500 25.117820 14.0000 28.0855
959 1 Si 14 25.117820 19.686940 22.402380 14.0000 28.0855
960 1 Si 14 26.475540 21.044660 26.475540 14.0000 28.0855
961 1 Si 14 22.402380 22.402380 0.678860 14.0000 28.0855
962 1 Si 14 23.760100 23.760100 4.752020 14.0000 28.0855
963 1 Si 14 26.475540 23.760100 2.036580 14.0000 28.0855
964 1 Si 14 23.760100 26.475540 2.036580 14.0000 28.0855
965 1 Si 14 22.402380 25.117820 3.394300 14.0000 28.0855
966 1 Si 14 25.117820 22.402380 3.394300 14.0000 28.0855
967 1 Si 14 25.117820 25.117820 0.678860 14.0000 28.0855
968 1 Si 14 26.475540 26.475540 4.752020 14.0000 28.0855
969 1 Si 14 22.402380 22.402380 6.109740 14.0000 28.0855
970 1 Si 14 23.760100 23.760100 10.182900 14.0000 28.0855
971 1 Si 14 26.475540 23.760100 7.467460 14.0000 28.0855
972 1 Si 14 23.760100 26.475540 7.467460 14.0000 28.0855
973 1 Si 14 22.402380 25.117820 8.825180 14.0000 28.0855
974 1 Si 14 25.117820 22.402380 8.825180 14.0000 28.0855
975 1 Si 14 25.117820 25.117820 6.109740 14.0000 28.0855
976 1 Si 14 26.475540 26.475540 10.182900 14.0000 28.0855
977 1 Si 14 22.402380 22.402380 11.540620 14.0000 28.0855
978 1 Si 14 23.760100 23.760100 15.613780 14.0000 28.0855
979 1 Si 14 26.475540 23.760100 12.898340 14.0000 28.0855
980 1 Si 14 23.760100 26.475540 12.898340 14.0000 28.0855
981 1 Si 14 22.402380 25.117820 14.256060 14.0000 28.0855
982 1 Si 14 25.117820 22.402380 14.256060 14.0000 28.0855
983 1 Si 14 25.117820 25.117820 11.540620 14.0000 28.0855
984 1 Si 14 26.475540 26.475540 15.613780 14.0000 28.0855
985 1 Si 14 22.402380 22.402380 16.971500 14.0000 28.0855
986 1 Si 14 23.760100 23.760100 21.044660 14.0000 28.0855
987 1 Si 14 26.475540 23.760100 18.329220 14.0000 28.0855
988 1 Si 14 23.760100 26.475540 18.329220 14.0000 28.0855
989 1 Si 14 22.402380 25.117820 19.686940 14.0000 28.0855
990 1 Si 14 25.117820 22.402380 19.686940 14.0000 28.0855
991 1 Si 14 25.117820 25.117820 16.971500 14.0000 28.0855
992 1 Si 14 26.475540 26.475540 21.044660 14.0000 28.0855
993 1 Si 14 22.402380 22.402380 22.402380 14.0000 28.0855
994 1 Si 14 23.760100 23.760100 26.475540 14.0000 28.0855
995 1 Si 14 26.475540 23.760100 23.760100 14.0000 28.0855
996 1 Si 14 23.760100 26.475540 23.760100 14.0000 28.0855
997 1 Si 14 22.402380 25.117820 25.117820 14.0000 28.0855
998 1 Si 14 25.117820 22.402380 25.117820 14.0000 28.0855
999 1 Si 14 25.117820 25.117820 22.402380 14.0000 28.0855
1000 1 Si 14 26.475540 26.475540 26.475540 14.0000 28.0855
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 200
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-05
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
--------------------------------------------------------
No outer SCF
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 144 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 225.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -180 179 Points: 360
PW_GRID| Bounds 2 -180 179 Points: 360
PW_GRID| Bounds 3 -180 179 Points: 360
PW_GRID| Volume element (a.u.^3) 0.2896E-02 Volume (a.u.^3) 135119.2544
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 324000.0 324000 324000
PW_GRID| G-Rays 900.0 900 900
PW_GRID| Real Space Points 324000.0 388800 259200
PW_GRID| Information for grid number 2
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 144 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 75.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -108 107 Points: 216
PW_GRID| Bounds 2 -108 107 Points: 216
PW_GRID| Bounds 3 -108 107 Points: 216
PW_GRID| Volume element (a.u.^3) 0.1341E-01 Volume (a.u.^3) 135119.2544
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 69984.0 70416 69768
PW_GRID| G-Rays 324.0 326 323
PW_GRID| Real Space Points 69984.0 93312 46656
PW_GRID| Information for grid number 3
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 25.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -60 59 Points: 120
PW_GRID| Bounds 2 -60 59 Points: 120
PW_GRID| Bounds 3 -60 59 Points: 120
PW_GRID| Volume element (a.u.^3) 0.7819E-01 Volume (a.u.^3) 135119.2544
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 12000.0 12120 11880
PW_GRID| G-Rays 100.0 101 99
PW_GRID| Real Space Points 12000.0 12000 12000
PW_GRID| Information for grid number 4
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 8.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -36 35 Points: 72
PW_GRID| Bounds 2 -36 35 Points: 72
PW_GRID| Bounds 3 -36 35 Points: 72
PW_GRID| Volume element (a.u.^3) 0.3620 Volume (a.u.^3) 135119.2544
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 2592.0 2736 2520
PW_GRID| G-Rays 36.0 38 35
PW_GRID| Real Space Points 2592.0 2592 2592
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -180 179 Points: 360
RS_GRID| Bounds 2 -180 179 Points: 360
RS_GRID| Bounds 3 -180 179 Points: 360
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 24
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 24
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 24
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 138.0 138 138
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 108.0 108 108
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 108.0 108 108
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -108 107 Points: 216
RS_GRID| Bounds 2 -108 107 Points: 216
RS_GRID| Bounds 3 -108 107 Points: 216
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 26
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 26
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 26
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 106.0 106 106
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 88.0 88 88
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 88.0 88 88
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -60 59 Points: 120
RS_GRID| Bounds 2 -60 59 Points: 120
RS_GRID| Bounds 3 -60 59 Points: 120
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -36 35 Points: 72
RS_GRID| Bounds 2 -36 35 Points: 72
RS_GRID| Bounds 3 -36 35 Points: 72
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
CELL_OPT| Pressure tolerance [bar]: 100.0
CELL_OPT| Keep angles between the cell vectors: NO
CELL_OPT| Keep cell symmetry: NO
CELL_OPT| Constraint: NONE
*******************************************************************************
*** STARTING CELL OPTIMIZATION ***
*** L-BFGS ***
*******************************************************************************
--------------------------
OPTIMIZATION STEP: 1
--------------------------
CELL| Volume [angstrom^3]: 20022.607469
CELL| Vector a [angstrom]: 27.154 0.000 0.000 |a| = 27.154400
CELL| Vector b [angstrom]: 0.000 27.154 0.000 |b| = 27.154400
CELL| Vector c [angstrom]: 0.000 0.000 27.154 |c| = 27.154400
CELL| Angle (b,c), alpha [degree]: 90.000000
CELL| Angle (a,c), beta [degree]: 90.000000
CELL| Angle (a,b), gamma [degree]: 90.000000
CELL| Numerically orthorhombic: YES
Number of electrons: 14000
Number of occupied orbitals: 7000
Number of molecular orbitals: 7000
Number of orbital functions: 22000
Number of independent orbital functions: 22000
Extrapolation method: initial_guess
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: Si
Electronic structure
Total number of core electrons 0.00
Total number of valence electrons 14.00
Total number of electrons 14.00
Multiplicity not specified
S 2.00 2.00 2.00
P 6.00 2.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 1.01013 -288.082331132573
2 0.516972 -288.113326640916
3 0.738636E-02 -288.127866758611
4 0.190363E-02 -288.127885783887
5 0.281381E-05 -288.127886645091
6 0.254095E-07 -288.127886645100
Energy components [Hartree] Total Energy :: -288.127886645100
Band Energy :: -161.924876678994
Kinetic Energy :: 288.973903799352
Potential Energy :: -577.101790444452
Virial (-V/T) :: 1.997072340640
Core Energy :: -401.013820024775
XC Energy :: -19.618709893360
Coulomb Energy :: 132.504643273035
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -65.091317 -1771.224823
2 0 2.000 -5.020372 -136.611277
3 0 2.000 -0.350746 -9.544287
1 1 6.000 -3.458832 -94.119611
2 1 2.000 -0.123506 -3.360767
Total Electron Density at R=0: 1699.913273
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
14000 14000.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.80E-01 29.6 0.02982787 -282329.0269419107 -2.82E+05
2 OT DIIS 0.80E-01 16.4 0.00749394 -288112.0872000279 -5.78E+03
3 OT DIIS 0.80E-01 15.5 0.00403307 -288405.0218861245 -2.93E+02
4 OT DIIS 0.80E-01 15.2 0.00241871 -288505.7876317322 -1.01E+02
5 OT DIIS 0.80E-01 15.1 0.00220465 -288568.3663753434 -6.26E+01
6 OT DIIS 0.80E-01 15.2 0.00202196 -288676.3003416008 -1.08E+02
7 OT DIIS 0.80E-01 15.2 0.00141894 -289009.7626130803 -3.33E+02
8 OT DIIS 0.80E-01 15.1 0.00121312 -289151.6864149113 -1.42E+02
9 OT DIIS 0.80E-01 15.3 0.00076232 -289155.1441890351 -3.46E+00
10 OT DIIS 0.80E-01 15.1 0.00060847 -289184.9679983849 -2.98E+01
11 OT DIIS 0.80E-01 15.1 0.00083793 -289201.4980609188 -1.65E+01
12 OT DIIS 0.80E-01 15.1 0.00042429 -289218.9544073158 -1.75E+01
13 OT DIIS 0.80E-01 15.1 0.00031556 -289228.4184446051 -9.46E+00
14 OT DIIS 0.80E-01 15.1 0.00029391 -289232.5665531709 -4.15E+00
15 OT DIIS 0.80E-01 15.1 0.00027600 -289234.6430675049 -2.08E+00
16 OT DIIS 0.80E-01 15.1 0.00025269 -289239.5099134146 -4.87E+00
17 OT DIIS 0.80E-01 15.0 0.00022192 -289247.2621186976 -7.75E+00
18 OT DIIS 0.80E-01 15.0 0.00021602 -289249.3796076693 -2.12E+00
19 OT DIIS 0.80E-01 15.0 0.00020910 -289252.1559296876 -2.78E+00
20 OT DIIS 0.80E-01 15.0 0.00019792 -289257.6071415684 -5.45E+00
21 OT DIIS 0.80E-01 15.1 0.00019293 -289261.4091416805 -3.80E+00
22 OT DIIS 0.80E-01 15.1 0.00018780 -289264.2664689844 -2.86E+00
23 OT DIIS 0.80E-01 15.1 0.00017738 -289270.7328441149 -6.47E+00
24 OT DIIS 0.80E-01 15.0 0.00016689 -289280.6461874386 -9.91E+00
25 OT DIIS 0.80E-01 15.1 0.00015943 -289281.9023411534 -1.26E+00
26 OT DIIS 0.80E-01 15.1 0.00015194 -289286.7496255913 -4.85E+00
27 OT DIIS 0.80E-01 15.0 0.00014347 -289290.9259201839 -4.18E+00
28 OT DIIS 0.80E-01 15.0 0.00013795 -289294.3449365711 -3.42E+00
29 OT DIIS 0.80E-01 15.0 0.00013136 -289297.4256707260 -3.08E+00
30 OT DIIS 0.80E-01 15.0 0.00012458 -289300.3184308085 -2.89E+00
31 OT DIIS 0.80E-01 15.2 0.00012160 -289302.2358114691 -1.92E+00
32 OT DIIS 0.80E-01 15.1 0.00011941 -289303.1502502676 -9.14E-01
33 OT DIIS 0.80E-01 15.2 0.00011729 -289303.9300749963 -7.80E-01
34 OT DIIS 0.80E-01 15.1 0.00011327 -289306.2627510387 -2.33E+00
35 OT DIIS 0.80E-01 15.0 0.00010928 -289308.3453630618 -2.08E+00
36 OT DIIS 0.80E-01 15.1 0.00010720 -289309.7697907396 -1.42E+00
37 OT DIIS 0.80E-01 15.1 0.00010460 -289311.2268675133 -1.46E+00
38 OT DIIS 0.80E-01 15.1 0.00010125 -289313.6912000774 -2.46E+00
39 OT DIIS 0.80E-01 15.1 0.00009791 -289315.9146040886 -2.22E+00
40 OT DIIS 0.80E-01 15.1 0.00009684 -289317.7580680030 -1.84E+00
41 OT DIIS 0.80E-01 15.0 0.00009343 -289319.2970504731 -1.54E+00
42 OT DIIS 0.80E-01 15.0 0.00009110 -289322.4687394010 -3.17E+00
43 OT DIIS 0.80E-01 15.1 0.00009260 -289326.2531830232 -3.78E+00
44 OT DIIS 0.80E-01 15.1 0.00008303 -289327.4434183843 -1.19E+00
45 OT DIIS 0.80E-01 15.1 0.00008026 -289329.1468987177 -1.70E+00
46 OT DIIS 0.80E-01 15.2 0.00007739 -289330.8075082070 -1.66E+00
47 OT DIIS 0.80E-01 15.2 0.00007446 -289332.6233690758 -1.82E+00
48 OT DIIS 0.80E-01 15.1 0.00007292 -289333.7075876876 -1.08E+00
49 OT DIIS 0.80E-01 15.2 0.00007068 -289334.5731169672 -8.66E-01
50 OT DIIS 0.80E-01 15.1 0.00006800 -289335.4914613244 -9.18E-01
51 OT DIIS 0.80E-01 15.1 0.00006684 -289335.9127273561 -4.21E-01
52 OT DIIS 0.80E-01 15.1 0.00006589 -289336.3304981360 -4.18E-01
53 OT DIIS 0.80E-01 15.0 0.00006469 -289336.8505004686 -5.20E-01
54 OT SD 0.80E-01 15.1 0.00006694 -289338.6216600228 -1.77E+00
55 OT DIIS 0.80E-01 15.1 0.00006135 -289338.6723379873 -5.07E-02
56 OT DIIS 0.80E-01 15.1 0.00005972 -289339.5232081880 -8.51E-01
57 OT DIIS 0.80E-01 15.2 0.00005852 -289340.2933460962 -7.70E-01
58 OT DIIS 0.80E-01 15.1 0.00005760 -289340.7393417574 -4.46E-01
59 OT DIIS 0.80E-01 15.0 0.00005583 -289341.4249613890 -6.86E-01
60 OT DIIS 0.80E-01 15.1 0.00005532 -289342.4120051700 -9.87E-01
61 OT DIIS 0.80E-01 15.0 0.00005364 -289342.8158562452 -4.04E-01
62 OT DIIS 0.80E-01 15.1 0.00005147 -289343.7663038308 -9.50E-01
63 OT DIIS 0.80E-01 15.0 0.00005241 -289345.4676311704 -1.70E+00
64 OT DIIS 0.80E-01 15.1 0.00004931 -289345.9717711553 -5.04E-01
65 OT DIIS 0.80E-01 15.1 0.00004810 -289346.1848661497 -2.13E-01
66 OT DIIS 0.80E-01 15.1 0.00004739 -289346.6779350679 -4.93E-01
67 OT DIIS 0.80E-01 15.1 0.00004660 -289347.4483150722 -7.70E-01
68 OT DIIS 0.80E-01 15.3 0.00004614 -289347.9550639430 -5.07E-01
69 OT DIIS 0.80E-01 15.0 0.00004538 -289348.3089051714 -3.54E-01
70 OT DIIS 0.80E-01 15.1 0.00004213 -289349.5952449424 -1.29E+00
71 OT SD 0.80E-01 15.0 0.00004340 -289350.6503711200 -1.06E+00
72 OT DIIS 0.80E-01 15.1 0.00004025 -289350.6721174064 -2.17E-02
73 OT DIIS 0.80E-01 15.2 0.00003967 -289351.0327938747 -3.61E-01
74 OT DIIS 0.80E-01 15.1 0.00003836 -289351.6196999892 -5.87E-01
75 OT DIIS 0.80E-01 15.1 0.00003663 -289352.3377489736 -7.18E-01
76 OT DIIS 0.80E-01 15.1 0.00003639 -289353.2507742466 -9.13E-01
77 OT DIIS 0.80E-01 15.0 0.00003421 -289353.5095643307 -2.59E-01
78 OT DIIS 0.80E-01 15.1 0.00003368 -289353.6942113459 -1.85E-01
79 OT DIIS 0.80E-01 15.1 0.00003365 -289354.0717041310 -3.77E-01
80 OT DIIS 0.80E-01 15.1 0.00003156 -289354.3972615253 -3.26E-01
81 OT DIIS 0.80E-01 15.2 0.00003161 -289354.6036572657 -2.06E-01
82 OT DIIS 0.80E-01 15.1 0.00003060 -289354.7351984324 -1.32E-01
83 OT DIIS 0.80E-01 15.1 0.00003094 -289354.9694845320 -2.34E-01
84 OT DIIS 0.80E-01 15.0 0.00002991 -289355.0618916900 -9.24E-02
85 OT DIIS 0.80E-01 15.0 0.00002955 -289355.2305818445 -1.69E-01
86 OT DIIS 0.80E-01 15.2 0.00002917 -289355.3753872603 -1.45E-01
87 OT DIIS 0.80E-01 15.3 0.00002806 -289355.7441807754 -3.69E-01
88 OT SD 0.80E-01 15.1 0.00002796 -289356.1909045854 -4.47E-01
89 OT DIIS 0.80E-01 15.1 0.00002713 -289356.2003066330 -9.40E-03
90 OT DIIS 0.80E-01 15.0 0.00002715 -289356.4688833653 -2.69E-01
91 OT DIIS 0.80E-01 15.0 0.00002709 -289356.6917960920 -2.23E-01
92 OT DIIS 0.80E-01 15.0 0.00002607 -289356.8475426961 -1.56E-01
93 OT DIIS 0.80E-01 15.1 0.00002501 -289357.2535906229 -4.06E-01
94 OT DIIS 0.80E-01 15.2 0.00002468 -289357.4580273376 -2.04E-01
95 OT DIIS 0.80E-01 15.1 0.00002450 -289357.5256122237 -6.76E-02
96 OT DIIS 0.80E-01 15.1 0.00002419 -289357.6872399130 -1.62E-01
97 OT SD 0.80E-01 15.1 0.00003269 -289358.2301974758 -5.43E-01
98 OT SD 0.80E-01 15.2 0.00002420 -289358.2408942395 -1.07E-02
99 OT DIIS 0.80E-01 15.1 0.00002297 -289358.2478534557 -6.96E-03
100 OT DIIS 0.80E-01 15.1 0.00002432 -289358.6449711150 -3.97E-01
101 OT DIIS 0.80E-01 15.1 0.00002176 -289358.7750368533 -1.30E-01
102 OT DIIS 0.80E-01 15.1 0.00002231 -289358.8736063028 -9.86E-02
103 OT DIIS 0.80E-01 15.0 0.00002061 -289359.0683232942 -1.95E-01
104 OT DIIS 0.80E-01 15.0 0.00002024 -289359.3005992978 -2.32E-01
105 OT DIIS 0.80E-01 15.1 0.00002004 -289359.3287402182 -2.81E-02
106 OT DIIS 0.80E-01 15.2 0.00001971 -289359.3701043032 -4.14E-02
107 OT DIIS 0.80E-01 15.1 0.00001998 -289359.6543148502 -2.84E-01
108 OT DIIS 0.80E-01 15.2 0.00002129 -289359.8653150855 -2.11E-01
109 OT DIIS 0.80E-01 15.0 0.00001945 -289359.8695445167 -4.23E-03
110 OT DIIS 0.80E-01 15.1 0.00001819 -289359.9820436594 -1.12E-01
111 OT DIIS 0.80E-01 15.1 0.00001956 -289360.0803712270 -9.83E-02
112 OT DIIS 0.80E-01 15.1 0.00001789 -289360.1650203039 -8.46E-02
113 OT DIIS 0.80E-01 15.1 0.00001878 -289360.3069386599 -1.42E-01
114 OT DIIS 0.80E-01 15.1 0.00001793 -289360.3710146137 -6.41E-02
115 OT DIIS 0.80E-01 15.0 0.00001754 -289360.4644048666 -9.34E-02
116 OT DIIS 0.80E-01 15.0 0.00002958 -289360.5934298057 -1.29E-01
117 OT DIIS 0.80E-01 15.1 0.00001776 -289360.8217686249 -2.28E-01
118 OT DIIS 0.80E-01 15.2 0.00001572 -289360.9163433252 -9.46E-02
119 OT DIIS 0.80E-01 15.1 0.00001601 -289360.9940530325 -7.77E-02
120 OT DIIS 0.80E-01 15.1 0.00001557 -289361.0488445226 -5.48E-02
121 OT DIIS 0.80E-01 15.0 0.00001649 -289361.1073708868 -5.85E-02
122 OT DIIS 0.80E-01 15.1 0.00001557 -289361.2352429769 -1.28E-01
123 OT DIIS 0.80E-01 15.1 0.00001448 -289361.3156271660 -8.04E-02
124 OT DIIS 0.80E-01 15.1 0.00001440 -289361.3415753137 -2.59E-02
125 OT DIIS 0.80E-01 15.0 0.00001406 -289361.3826972307 -4.11E-02
126 OT DIIS 0.80E-01 15.1 0.00001391 -289361.4159268454 -3.32E-02
127 OT DIIS 0.80E-01 15.1 0.00001378 -289361.4407288599 -2.48E-02
128 OT DIIS 0.80E-01 15.1 0.00001360 -289361.4832105597 -4.25E-02
129 OT DIIS 0.80E-01 15.1 0.00001345 -289361.5289272385 -4.57E-02
130 OT DIIS 0.80E-01 15.3 0.00001328 -289361.5785950343 -4.97E-02
131 OT DIIS 0.80E-01 15.0 0.00001305 -289361.6363910197 -5.78E-02
132 OT DIIS 0.80E-01 15.1 0.00001286 -289361.6918473173 -5.55E-02
133 OT DIIS 0.80E-01 15.0 0.00001277 -289361.7205538327 -2.87E-02
134 OT DIIS 0.80E-01 15.1 0.00001270 -289361.7358597295 -1.53E-02
135 OT DIIS 0.80E-01 15.1 0.00001255 -289361.8307382545 -9.49E-02
136 OT DIIS 0.80E-01 15.1 0.00001237 -289361.8620646897 -3.13E-02
137 OT DIIS 0.80E-01 15.1 0.00001226 -289361.9219294431 -5.99E-02
138 OT DIIS 0.80E-01 15.1 0.00001211 -289361.9779084512 -5.60E-02
139 OT DIIS 0.80E-01 15.0 0.00001208 -289362.0655750684 -8.77E-02
140 OT DIIS 0.80E-01 15.1 0.00001174 -289362.1240706334 -5.85E-02
141 OT SD 0.80E-01 15.1 0.00001189 -289362.2196805763 -9.56E-02
142 OT DIIS 0.80E-01 15.2 0.00001155 -289362.2213838911 -1.70E-03
143 OT DIIS 0.80E-01 15.1 0.00001146 -289362.2596096312 -3.82E-02
144 OT DIIS 0.80E-01 15.1 0.00001121 -289362.3530423097 -9.34E-02
145 OT DIIS 0.80E-01 15.0 0.00001098 -289362.4505216410 -9.75E-02
146 OT DIIS 0.80E-01 15.1 0.00001085 -289362.5161497561 -6.56E-02
147 OT DIIS 0.80E-01 15.1 0.00001060 -289362.5921630171 -7.60E-02
148 OT DIIS 0.80E-01 15.1 0.00001108 -289362.7051611014 -1.13E-01
149 OT DIIS 0.80E-01 15.0 0.00001064 -289362.7120525900 -6.89E-03
150 OT DIIS 0.80E-01 15.1 0.00001006 -289362.7816294163 -6.96E-02
151 OT DIIS 0.80E-01 15.0 0.00000986 -289362.8302491364 -4.86E-02
*** SCF run converged in 151 steps ***
Electronic density on regular grids: -8627.0604368354 5372.9395631646
Core density on regular grids: 14000.0000000000 0.0000000000
Hard and soft densities (Lebedev): -15421.6495500774 -10048.7108052842
Total Rho_soft + Rho1_hard - Rho1_soft -13999.9991816286
Total charge density (r-space): 0.0008183714
Total Rho_soft + Rho0_soft (g-space): 0.0012770742
Overlap energy of the core charge distribution: 0.00000008131067
Self energy of the core charge distribution: -125660.40724472755392
Core Hamiltonian energy: -161988.09142687462736
Hartree energy: 21057.62667318920649
Exchange-correlation energy: -5479.12594803674710
GAPW| Exc from hard and soft atomic rho1: -15326.37771098617668
GAPW| local Eh = 1 center integrals: -1966.45459178185138
Total energy: -289362.83024913643021
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Si 1 13.997956 0.002044
2 Si 1 14.004804 -0.004804
3 Si 1 13.997975 0.002025
4 Si 1 14.003688 -0.003688
5 Si 1 13.999908 0.000092
6 Si 1 14.004058 -0.004058
7 Si 1 13.996820 0.003180
8 Si 1 13.999557 0.000443
9 Si 1 13.996810 0.003190
10 Si 1 14.004865 -0.004865
11 Si 1 13.996022 0.003978
12 Si 1 14.001119 -0.001119
13 Si 1 13.996101 0.003899
14 Si 1 14.000212 -0.000212
15 Si 1 14.002394 -0.002394
16 Si 1 14.001230 -0.001230
17 Si 1 14.000157 -0.000157
18 Si 1 13.997580 0.002420
19 Si 1 14.001438 -0.001438
20 Si 1 13.993100 0.006900
21 Si 1 14.000005 -0.000005
22 Si 1 13.997745 0.002255
23 Si 1 13.999905 0.000095
24 Si 1 13.999371 0.000629
25 Si 1 14.003731 -0.003731
26 Si 1 13.998211 0.001789
27 Si 1 13.998002 0.001998
28 Si 1 14.001660 -0.001660
29 Si 1 14.000514 -0.000514
30 Si 1 13.996957 0.003043
31 Si 1 14.003146 -0.003146
32 Si 1 14.001056 -0.001056
33 Si 1 14.003138 -0.003138
34 Si 1 14.000818 -0.000818
35 Si 1 13.994812 0.005188
36 Si 1 14.000517 -0.000517
37 Si 1 14.004339 -0.004339
38 Si 1 14.000523 -0.000523
39 Si 1 14.002526 -0.002526
40 Si 1 14.001061 -0.001061
41 Si 1 14.005158 -0.005158
42 Si 1 13.989453 0.010547
43 Si 1 14.004205 -0.004205
44 Si 1 14.001492 -0.001492
45 Si 1 14.007494 -0.007494
46 Si 1 13.994009 0.005991
47 Si 1 13.999524 0.000476
48 Si 1 14.000326 -0.000326
49 Si 1 14.006939 -0.006939
50 Si 1 14.004918 -0.004918
51 Si 1 14.003374 -0.003374
52 Si 1 13.998671 0.001329
53 Si 1 13.995437 0.004563
54 Si 1 13.997660 0.002340
55 Si 1 14.006987 -0.006987
56 Si 1 13.996897 0.003103
57 Si 1 14.005222 -0.005222
58 Si 1 13.997646 0.002354
59 Si 1 14.000802 -0.000802
60 Si 1 13.999690 0.000310
61 Si 1 14.000275 -0.000275
62 Si 1 14.004118 -0.004118
63 Si 1 13.995129 0.004871
64 Si 1 14.001482 -0.001482
65 Si 1 14.000911 -0.000911
66 Si 1 14.003199 -0.003199
67 Si 1 14.002051 -0.002051
68 Si 1 14.001709 -0.001709
69 Si 1 13.995493 0.004507
70 Si 1 13.996441 0.003559
71 Si 1 14.000798 -0.000798
72 Si 1 13.999968 0.000032
73 Si 1 13.997722 0.002278
74 Si 1 14.002007 -0.002007
75 Si 1 13.999567 0.000433
76 Si 1 13.995552 0.004448
77 Si 1 13.998361 0.001639
78 Si 1 13.998402 0.001598
79 Si 1 14.000926 -0.000926
80 Si 1 14.000222 -0.000222
81 Si 1 13.998217 0.001783
82 Si 1 13.996858 0.003142
83 Si 1 14.001004 -0.001004
84 Si 1 14.002276 -0.002276
85 Si 1 14.002017 -0.002017
86 Si 1 13.993875 0.006125
87 Si 1 14.000155 -0.000155
88 Si 1 14.002678 -0.002678
89 Si 1 14.004428 -0.004428
90 Si 1 14.003384 -0.003384
91 Si 1 13.998506 0.001494
92 Si 1 13.998075 0.001925
93 Si 1 13.997902 0.002098
94 Si 1 13.995080 0.004920
95 Si 1 14.004428 -0.004428
96 Si 1 14.000450 -0.000450
97 Si 1 14.006632 -0.006632
98 Si 1 14.003331 -0.003331
99 Si 1 14.002173 -0.002173
100 Si 1 13.996550 0.003450
101 Si 1 13.999174 0.000826
102 Si 1 13.995627 0.004373
103 Si 1 13.998255 0.001745
104 Si 1 13.997351 0.002649
105 Si 1 14.001680 -0.001680
106 Si 1 13.998450 0.001550
107 Si 1 14.003093 -0.003093
108 Si 1 13.999280 0.000720
109 Si 1 14.000345 -0.000345
110 Si 1 13.997321 0.002679
111 Si 1 13.998632 0.001368
112 Si 1 14.000464 -0.000464
113 Si 1 14.003281 -0.003281
114 Si 1 14.000610 -0.000610
115 Si 1 13.997910 0.002090
116 Si 1 14.004215 -0.004215
117 Si 1 13.999518 0.000482
118 Si 1 13.997477 0.002523
119 Si 1 13.998860 0.001140
120 Si 1 13.998245 0.001755
121 Si 1 13.997006 0.002994
122 Si 1 13.999126 0.000874
123 Si 1 14.001691 -0.001691
124 Si 1 14.004087 -0.004087
125 Si 1 13.997902 0.002098
126 Si 1 13.996621 0.003379
127 Si 1 13.999987 0.000013
128 Si 1 13.997286 0.002714
129 Si 1 14.001967 -0.001967
130 Si 1 14.000005 -0.000005
131 Si 1 13.999985 0.000015
132 Si 1 14.002115 -0.002115
133 Si 1 13.995218 0.004782
134 Si 1 13.998341 0.001659
135 Si 1 14.001703 -0.001703
136 Si 1 13.996304 0.003696
137 Si 1 14.006637 -0.006637
138 Si 1 14.005341 -0.005341
139 Si 1 13.998939 0.001061
140 Si 1 14.000986 -0.000986
141 Si 1 13.999805 0.000195
142 Si 1 13.999761 0.000239
143 Si 1 14.002497 -0.002497
144 Si 1 13.999335 0.000665
145 Si 1 13.995733 0.004267
146 Si 1 14.000750 -0.000750
147 Si 1 13.999784 0.000216
148 Si 1 13.996919 0.003081
149 Si 1 14.001430 -0.001430
150 Si 1 14.001360 -0.001360
151 Si 1 13.998691 0.001309
152 Si 1 13.994019 0.005981
153 Si 1 13.995577 0.004423
154 Si 1 14.002117 -0.002117
155 Si 1 14.005978 -0.005978
156 Si 1 14.000879 -0.000879
157 Si 1 13.999939 0.000061
158 Si 1 13.993817 0.006183
159 Si 1 14.001803 -0.001803
160 Si 1 13.996989 0.003011
161 Si 1 14.005326 -0.005326
162 Si 1 14.001988 -0.001988
163 Si 1 14.001595 -0.001595
164 Si 1 13.999026 0.000974
165 Si 1 13.998981 0.001019
166 Si 1 13.993074 0.006926
167 Si 1 13.994915 0.005085
168 Si 1 13.995023 0.004977
169 Si 1 14.002752 -0.002752
170 Si 1 14.006502 -0.006502
171 Si 1 13.999278 0.000722
172 Si 1 14.004472 -0.004472
173 Si 1 13.996529 0.003471
174 Si 1 13.997614 0.002386
175 Si 1 13.997399 0.002601
176 Si 1 13.996449 0.003551
177 Si 1 13.997914 0.002086
178 Si 1 13.999615 0.000385
179 Si 1 13.996843 0.003157
180 Si 1 14.002075 -0.002075
181 Si 1 13.999739 0.000261
182 Si 1 14.000204 -0.000204
183 Si 1 13.999823 0.000177
184 Si 1 14.002371 -0.002371
185 Si 1 13.998915 0.001085
186 Si 1 14.002900 -0.002900
187 Si 1 13.996435 0.003565
188 Si 1 14.000250 -0.000250
189 Si 1 14.000653 -0.000653
190 Si 1 14.008237 -0.008237
191 Si 1 13.996797 0.003203
192 Si 1 14.000353 -0.000353
193 Si 1 13.995127 0.004873
194 Si 1 14.001497 -0.001497
195 Si 1 14.002558 -0.002558
196 Si 1 13.996323 0.003677
197 Si 1 13.997446 0.002554
198 Si 1 13.999747 0.000253
199 Si 1 13.996591 0.003409
200 Si 1 13.999464 0.000536
201 Si 1 14.006718 -0.006718
202 Si 1 13.999702 0.000298
203 Si 1 13.997874 0.002126
204 Si 1 13.998114 0.001886
205 Si 1 13.999838 0.000162
206 Si 1 14.001302 -0.001302
207 Si 1 13.999351 0.000649
208 Si 1 13.996835 0.003165
209 Si 1 13.999216 0.000784
210 Si 1 14.001668 -0.001668
211 Si 1 13.997726 0.002274
212 Si 1 13.999611 0.000389
213 Si 1 13.998358 0.001642
214 Si 1 13.996208 0.003792
215 Si 1 14.002961 -0.002961
216 Si 1 14.001418 -0.001418
217 Si 1 13.998639 0.001361
218 Si 1 14.002747 -0.002747
219 Si 1 13.999788 0.000212
220 Si 1 14.002463 -0.002463
221 Si 1 13.997971 0.002029
222 Si 1 13.996598 0.003402
223 Si 1 13.998575 0.001425
224 Si 1 13.996407 0.003593
225 Si 1 13.998255 0.001745
226 Si 1 13.998956 0.001044
227 Si 1 13.994281 0.005719
228 Si 1 14.003196 -0.003196
229 Si 1 14.000076 -0.000076
230 Si 1 13.998990 0.001010
231 Si 1 14.001993 -0.001993
232 Si 1 13.999524 0.000476
233 Si 1 14.005458 -0.005458
234 Si 1 14.000934 -0.000934
235 Si 1 14.003224 -0.003224
236 Si 1 13.996331 0.003669
237 Si 1 14.000752 -0.000752
238 Si 1 13.996292 0.003708
239 Si 1 14.000835 -0.000835
240 Si 1 14.003614 -0.003614
241 Si 1 14.002429 -0.002429
242 Si 1 14.003646 -0.003646
243 Si 1 14.003293 -0.003293
244 Si 1 14.000913 -0.000913
245 Si 1 13.998070 0.001930
246 Si 1 13.998945 0.001055
247 Si 1 14.000100 -0.000100
248 Si 1 14.002784 -0.002784
249 Si 1 13.997454 0.002546
250 Si 1 14.001724 -0.001724
251 Si 1 13.995655 0.004345
252 Si 1 14.001688 -0.001688
253 Si 1 14.002924 -0.002924
254 Si 1 13.999375 0.000625
255 Si 1 13.997774 0.002226
256 Si 1 14.005358 -0.005358
257 Si 1 13.998765 0.001235
258 Si 1 13.993606 0.006394
259 Si 1 13.998046 0.001954
260 Si 1 13.996346 0.003654
261 Si 1 14.002637 -0.002637
262 Si 1 14.000515 -0.000515
263 Si 1 13.996709 0.003291
264 Si 1 13.997589 0.002411
265 Si 1 13.997567 0.002433
266 Si 1 13.997642 0.002358
267 Si 1 14.005112 -0.005112
268 Si 1 14.003489 -0.003489
269 Si 1 13.998898 0.001102
270 Si 1 13.998885 0.001115
271 Si 1 13.999567 0.000433
272 Si 1 14.000866 -0.000866
273 Si 1 14.000136 -0.000136
274 Si 1 13.999167 0.000833
275 Si 1 13.999713 0.000287
276 Si 1 13.997697 0.002303
277 Si 1 14.002181 -0.002181
278 Si 1 13.998991 0.001009
279 Si 1 14.004177 -0.004177
280 Si 1 14.000940 -0.000940
281 Si 1 14.000756 -0.000756
282 Si 1 14.002100 -0.002100
283 Si 1 14.000875 -0.000875
284 Si 1 13.997702 0.002298
285 Si 1 14.000446 -0.000446
286 Si 1 13.997421 0.002579
287 Si 1 14.001679 -0.001679
288 Si 1 13.997829 0.002171
289 Si 1 13.998589 0.001411
290 Si 1 13.997465 0.002535
291 Si 1 13.999890 0.000110
292 Si 1 13.995456 0.004544
293 Si 1 14.003211 -0.003211
294 Si 1 13.997115 0.002885
295 Si 1 13.998148 0.001852
296 Si 1 14.001640 -0.001640
297 Si 1 14.004903 -0.004903
298 Si 1 14.000591 -0.000591
299 Si 1 13.999617 0.000383
300 Si 1 13.999858 0.000142
301 Si 1 14.002724 -0.002724
302 Si 1 14.002750 -0.002750
303 Si 1 13.997987 0.002013
304 Si 1 14.001980 -0.001980
305 Si 1 13.998524 0.001476
306 Si 1 14.002027 -0.002027
307 Si 1 13.997774 0.002226
308 Si 1 13.994284 0.005716
309 Si 1 13.998437 0.001563
310 Si 1 14.000832 -0.000832
311 Si 1 14.001781 -0.001781
312 Si 1 13.998536 0.001464
313 Si 1 14.001799 -0.001799
314 Si 1 14.000043 -0.000043
315 Si 1 14.001838 -0.001838
316 Si 1 13.995025 0.004975
317 Si 1 14.003837 -0.003837
318 Si 1 13.997393 0.002607
319 Si 1 14.002239 -0.002239
320 Si 1 13.999918 0.000082
321 Si 1 14.004397 -0.004397
322 Si 1 14.001723 -0.001723
323 Si 1 14.003662 -0.003662
324 Si 1 13.997489 0.002511
325 Si 1 13.998650 0.001350
326 Si 1 13.996106 0.003894
327 Si 1 14.005568 -0.005568
328 Si 1 14.001403 -0.001403
329 Si 1 13.997632 0.002368
330 Si 1 13.996882 0.003118
331 Si 1 14.002829 -0.002829
332 Si 1 13.995892 0.004108
333 Si 1 14.006093 -0.006093
334 Si 1 13.999705 0.000295
335 Si 1 14.000927 -0.000927
336 Si 1 14.000319 -0.000319
337 Si 1 14.000804 -0.000804
338 Si 1 14.001364 -0.001364
339 Si 1 13.999355 0.000645
340 Si 1 14.001925 -0.001925
341 Si 1 14.002000 -0.002000
342 Si 1 13.998664 0.001336
343 Si 1 13.998513 0.001487
344 Si 1 13.996003 0.003997
345 Si 1 14.003706 -0.003706
346 Si 1 14.002181 -0.002181
347 Si 1 13.995017 0.004983
348 Si 1 14.000188 -0.000188
349 Si 1 13.996799 0.003201
350 Si 1 14.000898 -0.000898
351 Si 1 14.003059 -0.003059
352 Si 1 14.004375 -0.004375
353 Si 1 13.998820 0.001180
354 Si 1 13.994395 0.005605
355 Si 1 13.996546 0.003454
356 Si 1 14.001196 -0.001196
357 Si 1 14.000423 -0.000423
358 Si 1 14.001702 -0.001702
359 Si 1 13.997763 0.002237
360 Si 1 13.997830 0.002170
361 Si 1 14.002878 -0.002878
362 Si 1 13.998111 0.001889
363 Si 1 13.997667 0.002333
364 Si 1 13.996926 0.003074
365 Si 1 14.006828 -0.006828
366 Si 1 13.998385 0.001615
367 Si 1 14.001009 -0.001009
368 Si 1 14.000881 -0.000881
369 Si 1 14.002033 -0.002033
370 Si 1 14.004206 -0.004206
371 Si 1 13.997800 0.002200
372 Si 1 14.007239 -0.007239
373 Si 1 13.999356 0.000644
374 Si 1 13.999442 0.000558
375 Si 1 13.997234 0.002766
376 Si 1 13.998294 0.001706
377 Si 1 13.999975 0.000025
378 Si 1 14.000234 -0.000234
379 Si 1 13.997673 0.002327
380 Si 1 13.999204 0.000796
381 Si 1 13.999435 0.000565
382 Si 1 13.999019 0.000981
383 Si 1 14.000097 -0.000097
384 Si 1 14.000954 -0.000954
385 Si 1 14.004273 -0.004273
386 Si 1 14.003086 -0.003086
387 Si 1 13.999106 0.000894
388 Si 1 14.003736 -0.003736
389 Si 1 13.998805 0.001195
390 Si 1 13.997834 0.002166
391 Si 1 13.997473 0.002527
392 Si 1 13.998164 0.001836
393 Si 1 13.993799 0.006201
394 Si 1 13.997628 0.002372
395 Si 1 14.000823 -0.000823
396 Si 1 13.999436 0.000564
397 Si 1 13.997610 0.002390
398 Si 1 14.002289 -0.002289
399 Si 1 14.004178 -0.004178
400 Si 1 14.000999 -0.000999
401 Si 1 13.999057 0.000943
402 Si 1 14.001096 -0.001096
403 Si 1 13.996306 0.003694
404 Si 1 13.999586 0.000414
405 Si 1 13.999722 0.000278
406 Si 1 14.002674 -0.002674
407 Si 1 13.999126 0.000874
408 Si 1 14.003444 -0.003444
409 Si 1 13.996284 0.003716
410 Si 1 14.002291 -0.002291
411 Si 1 13.996380 0.003620
412 Si 1 13.994247 0.005753
413 Si 1 14.003310 -0.003310
414 Si 1 13.998431 0.001569
415 Si 1 14.000573 -0.000573
416 Si 1 13.997936 0.002064
417 Si 1 14.002395 -0.002395
418 Si 1 13.994050 0.005950
419 Si 1 13.999364 0.000636
420 Si 1 14.003495 -0.003495
421 Si 1 14.002399 -0.002399
422 Si 1 13.999343 0.000657
423 Si 1 13.998614 0.001386
424 Si 1 13.998846 0.001154
425 Si 1 14.003452 -0.003452
426 Si 1 14.003732 -0.003732
427 Si 1 14.001930 -0.001930
428 Si 1 14.004732 -0.004732
429 Si 1 14.000286 -0.000286
430 Si 1 13.996157 0.003843
431 Si 1 14.002757 -0.002757
432 Si 1 14.002613 -0.002613
433 Si 1 14.000351 -0.000351
434 Si 1 14.002671 -0.002671
435 Si 1 13.997831 0.002169
436 Si 1 14.003004 -0.003004
437 Si 1 13.995444 0.004556
438 Si 1 13.997084 0.002916
439 Si 1 14.000079 -0.000079
440 Si 1 14.000470 -0.000470
441 Si 1 14.002117 -0.002117
442 Si 1 13.998852 0.001148
443 Si 1 14.003671 -0.003671
444 Si 1 13.996976 0.003024
445 Si 1 13.996067 0.003933
446 Si 1 14.001208 -0.001208
447 Si 1 13.997391 0.002609
448 Si 1 14.001352 -0.001352
449 Si 1 14.004173 -0.004173
450 Si 1 13.998447 0.001553
451 Si 1 14.003122 -0.003122
452 Si 1 13.999695 0.000305
453 Si 1 14.000483 -0.000483
454 Si 1 14.002156 -0.002156
455 Si 1 14.000961 -0.000961
456 Si 1 14.003306 -0.003306
457 Si 1 13.997488 0.002512
458 Si 1 14.003394 -0.003394
459 Si 1 14.000845 -0.000845
460 Si 1 13.999986 0.000014
461 Si 1 14.002183 -0.002183
462 Si 1 14.000075 -0.000075
463 Si 1 14.001881 -0.001881
464 Si 1 14.001401 -0.001401
465 Si 1 13.995897 0.004103
466 Si 1 14.002372 -0.002372
467 Si 1 13.996403 0.003597
468 Si 1 14.001873 -0.001873
469 Si 1 13.995383 0.004617
470 Si 1 13.995589 0.004411
471 Si 1 14.001341 -0.001341
472 Si 1 13.992789 0.007211
473 Si 1 13.995612 0.004388
474 Si 1 13.998629 0.001371
475 Si 1 14.003657 -0.003657
476 Si 1 14.001431 -0.001431
477 Si 1 13.998340 0.001660
478 Si 1 13.999067 0.000933
479 Si 1 14.004369 -0.004369
480 Si 1 14.001046 -0.001046
481 Si 1 14.001003 -0.001003
482 Si 1 13.999543 0.000457
483 Si 1 13.999975 0.000025
484 Si 1 14.000525 -0.000525
485 Si 1 13.999221 0.000779
486 Si 1 14.002437 -0.002437
487 Si 1 14.001395 -0.001395
488 Si 1 14.001262 -0.001262
489 Si 1 14.003428 -0.003428
490 Si 1 13.997631 0.002369
491 Si 1 14.002347 -0.002347
492 Si 1 13.994838 0.005162
493 Si 1 14.005863 -0.005863
494 Si 1 13.997784 0.002216
495 Si 1 13.998297 0.001703
496 Si 1 14.002080 -0.002080
497 Si 1 14.000185 -0.000185
498 Si 1 13.996896 0.003104
499 Si 1 13.998203 0.001797
500 Si 1 13.997395 0.002605
501 Si 1 14.002906 -0.002906
502 Si 1 13.999138 0.000862
503 Si 1 14.003331 -0.003331
504 Si 1 14.003870 -0.003870
505 Si 1 13.999922 0.000078
506 Si 1 14.003208 -0.003208
507 Si 1 13.997443 0.002557
508 Si 1 14.001205 -0.001205
509 Si 1 13.999750 0.000250
510 Si 1 14.002103 -0.002103
511 Si 1 13.999771 0.000229
512 Si 1 13.995677 0.004323
513 Si 1 13.995728 0.004272
514 Si 1 14.002280 -0.002280
515 Si 1 13.999641 0.000359
516 Si 1 14.000284 -0.000284
517 Si 1 13.994967 0.005033
518 Si 1 14.000838 -0.000838
519 Si 1 13.998210 0.001790
520 Si 1 13.997821 0.002179
521 Si 1 14.002245 -0.002245
522 Si 1 14.002121 -0.002121
523 Si 1 13.997506 0.002494
524 Si 1 14.004992 -0.004992
525 Si 1 13.995661 0.004339
526 Si 1 13.997760 0.002240
527 Si 1 14.003852 -0.003852
528 Si 1 13.999339 0.000661
529 Si 1 14.005021 -0.005021
530 Si 1 13.995524 0.004476
531 Si 1 14.001335 -0.001335
532 Si 1 14.001247 -0.001247
533 Si 1 13.999965 0.000035
534 Si 1 13.998271 0.001729
535 Si 1 13.998977 0.001023
536 Si 1 14.003455 -0.003455
537 Si 1 14.002759 -0.002759
538 Si 1 14.002469 -0.002469
539 Si 1 13.999181 0.000819
540 Si 1 14.000955 -0.000955
541 Si 1 13.997739 0.002261
542 Si 1 13.998660 0.001340
543 Si 1 13.998058 0.001942
544 Si 1 14.005457 -0.005457
545 Si 1 13.999082 0.000918
546 Si 1 13.991129 0.008871
547 Si 1 13.997443 0.002557
548 Si 1 13.998416 0.001584
549 Si 1 14.003343 -0.003343
550 Si 1 14.005510 -0.005510
551 Si 1 13.999461 0.000539
552 Si 1 13.999751 0.000249
553 Si 1 14.008499 -0.008499
554 Si 1 13.997827 0.002173
555 Si 1 13.997655 0.002345
556 Si 1 14.005371 -0.005371
557 Si 1 13.997901 0.002099
558 Si 1 14.001765 -0.001765
559 Si 1 13.998462 0.001538
560 Si 1 14.003400 -0.003400
561 Si 1 13.997491 0.002509
562 Si 1 14.001497 -0.001497
563 Si 1 14.000077 -0.000077
564 Si 1 14.000516 -0.000516
565 Si 1 14.002711 -0.002711
566 Si 1 13.998456 0.001544
567 Si 1 14.001454 -0.001454
568 Si 1 13.995659 0.004341
569 Si 1 14.002797 -0.002797
570 Si 1 14.006507 -0.006507
571 Si 1 14.004310 -0.004310
572 Si 1 14.001208 -0.001208
573 Si 1 14.001742 -0.001742
574 Si 1 13.992343 0.007657
575 Si 1 14.000749 -0.000749
576 Si 1 14.003225 -0.003225
577 Si 1 13.998685 0.001315
578 Si 1 14.000116 -0.000116
579 Si 1 14.002540 -0.002540
580 Si 1 13.997734 0.002266
581 Si 1 14.002265 -0.002265
582 Si 1 13.996238 0.003762
583 Si 1 13.996687 0.003313
584 Si 1 14.000326 -0.000326
585 Si 1 14.002943 -0.002943
586 Si 1 14.001134 -0.001134
587 Si 1 14.004462 -0.004462
588 Si 1 14.001600 -0.001600
589 Si 1 14.001307 -0.001307
590 Si 1 13.995116 0.004884
591 Si 1 13.998204 0.001796
592 Si 1 13.997196 0.002804
593 Si 1 13.995695 0.004305
594 Si 1 14.000513 -0.000513
595 Si 1 14.001091 -0.001091
596 Si 1 13.997682 0.002318
597 Si 1 13.999183 0.000817
598 Si 1 13.994870 0.005130
599 Si 1 14.001137 -0.001137
600 Si 1 14.003435 -0.003435
601 Si 1 13.996269 0.003731
602 Si 1 13.997665 0.002335
603 Si 1 13.995913 0.004087
604 Si 1 14.002030 -0.002030
605 Si 1 14.001546 -0.001546
606 Si 1 14.002937 -0.002937
607 Si 1 13.999751 0.000249
608 Si 1 14.003191 -0.003191
609 Si 1 14.000900 -0.000900
610 Si 1 13.999684 0.000316
611 Si 1 14.000656 -0.000656
612 Si 1 14.000044 -0.000044
613 Si 1 14.000043 -0.000043
614 Si 1 13.998802 0.001198
615 Si 1 14.002786 -0.002786
616 Si 1 13.999743 0.000257
617 Si 1 14.003455 -0.003455
618 Si 1 14.000249 -0.000249
619 Si 1 14.002103 -0.002103
620 Si 1 14.001270 -0.001270
621 Si 1 14.000753 -0.000753
622 Si 1 14.002458 -0.002458
623 Si 1 13.998430 0.001570
624 Si 1 14.001833 -0.001833
625 Si 1 14.002033 -0.002033
626 Si 1 14.001168 -0.001168
627 Si 1 14.002322 -0.002322
628 Si 1 14.002247 -0.002247
629 Si 1 13.998756 0.001244
630 Si 1 13.994772 0.005228
631 Si 1 13.995868 0.004132
632 Si 1 14.001827 -0.001827
633 Si 1 14.003684 -0.003684
634 Si 1 13.998896 0.001104
635 Si 1 14.002353 -0.002353
636 Si 1 13.999097 0.000903
637 Si 1 14.000336 -0.000336
638 Si 1 14.001498 -0.001498
639 Si 1 14.000941 -0.000941
640 Si 1 14.001400 -0.001400
641 Si 1 13.995684 0.004316
642 Si 1 13.999263 0.000737
643 Si 1 14.000413 -0.000413
644 Si 1 13.997551 0.002449
645 Si 1 14.000242 -0.000242
646 Si 1 13.997656 0.002344
647 Si 1 14.001037 -0.001037
648 Si 1 13.997457 0.002543
649 Si 1 13.995800 0.004200
650 Si 1 14.001556 -0.001556
651 Si 1 13.998515 0.001485
652 Si 1 14.000112 -0.000112
653 Si 1 13.995736 0.004264
654 Si 1 14.000135 -0.000135
655 Si 1 14.002297 -0.002297
656 Si 1 14.003159 -0.003159
657 Si 1 14.001942 -0.001942
658 Si 1 14.000243 -0.000243
659 Si 1 14.000461 -0.000461
660 Si 1 14.000736 -0.000736
661 Si 1 13.994359 0.005641
662 Si 1 13.998094 0.001906
663 Si 1 14.001464 -0.001464
664 Si 1 13.996848 0.003152
665 Si 1 14.003001 -0.003001
666 Si 1 14.003552 -0.003552
667 Si 1 14.002897 -0.002897
668 Si 1 13.994658 0.005342
669 Si 1 14.006019 -0.006019
670 Si 1 13.999429 0.000571
671 Si 1 14.003886 -0.003886
672 Si 1 14.002301 -0.002301
673 Si 1 13.996073 0.003927
674 Si 1 13.999236 0.000764
675 Si 1 14.000333 -0.000333
676 Si 1 14.001537 -0.001537
677 Si 1 13.999490 0.000510
678 Si 1 13.999341 0.000659
679 Si 1 13.995590 0.004410
680 Si 1 13.998992 0.001008
681 Si 1 13.999892 0.000108
682 Si 1 14.002577 -0.002577
683 Si 1 13.998865 0.001135
684 Si 1 13.997119 0.002881
685 Si 1 13.998187 0.001813
686 Si 1 14.005962 -0.005962
687 Si 1 13.998697 0.001303
688 Si 1 13.992441 0.007559
689 Si 1 13.993888 0.006112
690 Si 1 13.993911 0.006089
691 Si 1 13.999166 0.000834
692 Si 1 13.997192 0.002808
693 Si 1 14.001647 -0.001647
694 Si 1 14.007784 -0.007784
695 Si 1 14.002028 -0.002028
696 Si 1 13.999353 0.000647
697 Si 1 14.002604 -0.002604
698 Si 1 13.999140 0.000860
699 Si 1 13.999917 0.000083
700 Si 1 13.998536 0.001464
701 Si 1 14.000984 -0.000984
702 Si 1 14.000839 -0.000839
703 Si 1 14.001043 -0.001043
704 Si 1 14.004670 -0.004670
705 Si 1 14.000476 -0.000476
706 Si 1 14.001339 -0.001339
707 Si 1 14.001524 -0.001524
708 Si 1 13.999468 0.000532
709 Si 1 14.002221 -0.002221
710 Si 1 13.996455 0.003545
711 Si 1 13.997050 0.002950
712 Si 1 14.001903 -0.001903
713 Si 1 14.000928 -0.000928
714 Si 1 14.003296 -0.003296
715 Si 1 13.999556 0.000444
716 Si 1 14.000544 -0.000544
717 Si 1 14.000817 -0.000817
718 Si 1 14.001366 -0.001366
719 Si 1 13.998989 0.001011
720 Si 1 13.999136 0.000864
721 Si 1 14.004112 -0.004112
722 Si 1 14.003593 -0.003593
723 Si 1 13.997917 0.002083
724 Si 1 13.999732 0.000268
725 Si 1 13.997804 0.002196
726 Si 1 14.006200 -0.006200
727 Si 1 14.001188 -0.001188
728 Si 1 14.003204 -0.003204
729 Si 1 14.001828 -0.001828
730 Si 1 13.998339 0.001661
731 Si 1 14.001583 -0.001583
732 Si 1 13.993861 0.006139
733 Si 1 14.000646 -0.000646
734 Si 1 13.997404 0.002596
735 Si 1 14.000490 -0.000490
736 Si 1 13.996050 0.003950
737 Si 1 13.998449 0.001551
738 Si 1 14.000445 -0.000445
739 Si 1 13.997299 0.002701
740 Si 1 13.994941 0.005059
741 Si 1 14.004519 -0.004519
742 Si 1 13.994708 0.005292
743 Si 1 14.004798 -0.004798
744 Si 1 14.002789 -0.002789
745 Si 1 14.000960 -0.000960
746 Si 1 13.997860 0.002140
747 Si 1 13.997690 0.002310
748 Si 1 13.998488 0.001512
749 Si 1 14.002253 -0.002253
750 Si 1 14.001625 -0.001625
751 Si 1 14.004708 -0.004708
752 Si 1 13.999183 0.000817
753 Si 1 14.002572 -0.002572
754 Si 1 13.997856 0.002144
755 Si 1 13.998053 0.001947
756 Si 1 14.002425 -0.002425
757 Si 1 14.000966 -0.000966
758 Si 1 13.999724 0.000276
759 Si 1 14.001120 -0.001120
760 Si 1 14.002315 -0.002315
761 Si 1 13.997461 0.002539
762 Si 1 13.997995 0.002005
763 Si 1 13.999863 0.000137
764 Si 1 14.001563 -0.001563
765 Si 1 14.001742 -0.001742
766 Si 1 13.997409 0.002591
767 Si 1 13.999243 0.000757
768 Si 1 14.001578 -0.001578
769 Si 1 14.003616 -0.003616
770 Si 1 14.002023 -0.002023
771 Si 1 13.996772 0.003228
772 Si 1 14.004081 -0.004081
773 Si 1 13.995261 0.004739
774 Si 1 14.002108 -0.002108
775 Si 1 13.999924 0.000076
776 Si 1 13.998727 0.001273
777 Si 1 14.002446 -0.002446
778 Si 1 14.002044 -0.002044
779 Si 1 13.997684 0.002316
780 Si 1 13.996939 0.003061
781 Si 1 13.997838 0.002162
782 Si 1 13.999872 0.000128
783 Si 1 14.000975 -0.000975
784 Si 1 13.994151 0.005849
785 Si 1 13.992535 0.007465
786 Si 1 13.993525 0.006475
787 Si 1 14.003118 -0.003118
788 Si 1 14.001626 -0.001626
789 Si 1 14.005785 -0.005785
790 Si 1 14.001175 -0.001175
791 Si 1 13.999730 0.000270
792 Si 1 13.997146 0.002854
793 Si 1 14.004247 -0.004247
794 Si 1 13.998424 0.001576
795 Si 1 13.997460 0.002540
796 Si 1 13.996380 0.003620
797 Si 1 14.004711 -0.004711
798 Si 1 13.997806 0.002194
799 Si 1 14.007950 -0.007950
800 Si 1 14.001137 -0.001137
801 Si 1 14.002653 -0.002653
802 Si 1 13.994685 0.005315
803 Si 1 14.001341 -0.001341
804 Si 1 14.004219 -0.004219
805 Si 1 14.000087 -0.000087
806 Si 1 14.004176 -0.004176
807 Si 1 13.997306 0.002694
808 Si 1 13.998075 0.001925
809 Si 1 14.000835 -0.000835
810 Si 1 14.004313 -0.004313
811 Si 1 13.997604 0.002396
812 Si 1 13.998559 0.001441
813 Si 1 13.998403 0.001597
814 Si 1 13.999575 0.000425
815 Si 1 14.002805 -0.002805
816 Si 1 13.997963 0.002037
817 Si 1 13.999317 0.000683
818 Si 1 14.001295 -0.001295
819 Si 1 13.998554 0.001446
820 Si 1 14.000101 -0.000101
821 Si 1 14.001243 -0.001243
822 Si 1 13.997984 0.002016
823 Si 1 14.001091 -0.001091
824 Si 1 14.000304 -0.000304
825 Si 1 14.002644 -0.002644
826 Si 1 13.997818 0.002182
827 Si 1 13.998052 0.001948
828 Si 1 14.001767 -0.001767
829 Si 1 13.998988 0.001012
830 Si 1 13.999685 0.000315
831 Si 1 13.999824 0.000176
832 Si 1 14.001553 -0.001553
833 Si 1 13.999047 0.000953
834 Si 1 13.997972 0.002028
835 Si 1 13.998685 0.001315
836 Si 1 14.000374 -0.000374
837 Si 1 13.998309 0.001691
838 Si 1 14.002859 -0.002859
839 Si 1 13.997573 0.002427
840 Si 1 13.995396 0.004604
841 Si 1 14.000008 -0.000008
842 Si 1 14.001663 -0.001663
843 Si 1 13.999440 0.000560
844 Si 1 14.003889 -0.003889
845 Si 1 13.997115 0.002885
846 Si 1 13.998862 0.001138
847 Si 1 13.997058 0.002942
848 Si 1 13.996230 0.003770
849 Si 1 13.999964 0.000036
850 Si 1 14.002055 -0.002055
851 Si 1 13.998679 0.001321
852 Si 1 14.001572 -0.001572
853 Si 1 13.996906 0.003094
854 Si 1 14.000901 -0.000901
855 Si 1 14.001235 -0.001235
856 Si 1 13.997504 0.002496
857 Si 1 13.997978 0.002022
858 Si 1 14.002487 -0.002487
859 Si 1 13.997708 0.002292
860 Si 1 13.996753 0.003247
861 Si 1 14.003781 -0.003781
862 Si 1 14.001484 -0.001484
863 Si 1 14.000643 -0.000643
864 Si 1 13.999976 0.000024
865 Si 1 13.996083 0.003917
866 Si 1 14.000653 -0.000653
867 Si 1 13.998408 0.001592
868 Si 1 13.996690 0.003310
869 Si 1 13.998512 0.001488
870 Si 1 14.003064 -0.003064
871 Si 1 13.999291 0.000709
872 Si 1 14.001376 -0.001376
873 Si 1 14.000247 -0.000247
874 Si 1 13.997826 0.002174
875 Si 1 14.000426 -0.000426
876 Si 1 14.000410 -0.000410
877 Si 1 14.003640 -0.003640
878 Si 1 14.000599 -0.000599
879 Si 1 13.997380 0.002620
880 Si 1 14.001303 -0.001303
881 Si 1 13.998952 0.001048
882 Si 1 14.004985 -0.004985
883 Si 1 13.999587 0.000413
884 Si 1 14.001380 -0.001380
885 Si 1 14.000064 -0.000064
886 Si 1 13.996978 0.003022
887 Si 1 14.001603 -0.001603
888 Si 1 14.004667 -0.004667
889 Si 1 13.998178 0.001822
890 Si 1 14.004148 -0.004148
891 Si 1 14.002638 -0.002638
892 Si 1 14.004599 -0.004599
893 Si 1 13.997960 0.002040
894 Si 1 13.997409 0.002591
895 Si 1 13.993240 0.006760
896 Si 1 13.999374 0.000626
897 Si 1 13.998486 0.001514
898 Si 1 13.999750 0.000250
899 Si 1 13.993320 0.006680
900 Si 1 13.996855 0.003145
901 Si 1 13.999616 0.000384
902 Si 1 14.001677 -0.001677
903 Si 1 13.999725 0.000275
904 Si 1 14.002408 -0.002408
905 Si 1 14.001437 -0.001437
906 Si 1 13.995230 0.004770
907 Si 1 13.998022 0.001978
908 Si 1 13.999901 0.000099
909 Si 1 14.003412 -0.003412
910 Si 1 14.005166 -0.005166
911 Si 1 13.999884 0.000116
912 Si 1 14.002362 -0.002362
913 Si 1 13.999037 0.000963
914 Si 1 14.000967 -0.000967
915 Si 1 13.999201 0.000799
916 Si 1 14.000321 -0.000321
917 Si 1 13.999569 0.000431
918 Si 1 14.001018 -0.001018
919 Si 1 13.999902 0.000098
920 Si 1 13.997428 0.002572
921 Si 1 13.999344 0.000656
922 Si 1 13.993417 0.006583
923 Si 1 13.999002 0.000998
924 Si 1 13.997854 0.002146
925 Si 1 13.998870 0.001130
926 Si 1 13.997113 0.002887
927 Si 1 14.003534 -0.003534
928 Si 1 14.002791 -0.002791
929 Si 1 14.004152 -0.004152
930 Si 1 14.003568 -0.003568
931 Si 1 13.999103 0.000897
932 Si 1 14.000120 -0.000120
933 Si 1 13.995186 0.004814
934 Si 1 13.999840 0.000160
935 Si 1 14.002391 -0.002391
936 Si 1 14.000625 -0.000625
937 Si 1 14.000447 -0.000447
938 Si 1 13.999433 0.000567
939 Si 1 13.999462 0.000538
940 Si 1 14.001892 -0.001892
941 Si 1 14.000750 -0.000750
942 Si 1 14.001923 -0.001923
943 Si 1 13.999493 0.000507
944 Si 1 13.996410 0.003590
945 Si 1 13.998015 0.001985
946 Si 1 14.005233 -0.005233
947 Si 1 14.003832 -0.003832
948 Si 1 13.998910 0.001090
949 Si 1 13.997486 0.002514
950 Si 1 13.996745 0.003255
951 Si 1 13.999606 0.000394
952 Si 1 14.000454 -0.000454
953 Si 1 13.998107 0.001893
954 Si 1 14.002384 -0.002384
955 Si 1 13.997487 0.002513
956 Si 1 14.002463 -0.002463
957 Si 1 13.999984 0.000016
958 Si 1 14.002238 -0.002238
959 Si 1 13.998613 0.001387
960 Si 1 13.996636 0.003364
961 Si 1 13.996996 0.003004
962 Si 1 13.998755 0.001245
963 Si 1 13.996408 0.003592
964 Si 1 13.998767 0.001233
965 Si 1 14.002617 -0.002617
966 Si 1 13.999821 0.000179
967 Si 1 14.001923 -0.001923
968 Si 1 14.000085 -0.000085
969 Si 1 14.003095 -0.003095
970 Si 1 14.002629 -0.002629
971 Si 1 13.996990 0.003010
972 Si 1 14.000419 -0.000419
973 Si 1 14.004127 -0.004127
974 Si 1 13.996853 0.003147
975 Si 1 14.000037 -0.000037
976 Si 1 14.002455 -0.002455
977 Si 1 14.001262 -0.001262
978 Si 1 13.999661 0.000339
979 Si 1 14.003734 -0.003734
980 Si 1 13.998030 0.001970
981 Si 1 14.003983 -0.003983
982 Si 1 14.001114 -0.001114
983 Si 1 13.995263 0.004737
984 Si 1 13.999796 0.000204
985 Si 1 13.999531 0.000469
986 Si 1 14.002846 -0.002846
987 Si 1 14.004182 -0.004182
988 Si 1 14.001995 -0.001995
989 Si 1 14.000374 -0.000374
990 Si 1 13.997753 0.002247
991 Si 1 13.995770 0.004230
992 Si 1 13.999909 0.000091
993 Si 1 13.999232 0.000768
994 Si 1 14.003633 -0.003633
995 Si 1 14.003393 -0.003393
996 Si 1 14.003466 -0.003466
997 Si 1 13.997507 0.002493
998 Si 1 13.998901 0.001099
999 Si 1 13.997470 0.002530
1000 Si 1 14.000278 -0.000278
# Total charge 14000.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Si 1 14.000 14.000 0.000
2 Si 1 14.000 14.003 -0.003
3 Si 1 14.000 14.001 -0.001
4 Si 1 14.000 14.003 -0.003
5 Si 1 14.000 14.001 -0.001
6 Si 1 14.000 14.003 -0.003
7 Si 1 14.000 13.999 0.001
8 Si 1 14.000 14.000 0.000
9 Si 1 14.000 13.999 0.001
10 Si 1 14.000 14.002 -0.002
11 Si 1 14.000 13.998 0.002
12 Si 1 14.000 14.002 -0.002
13 Si 1 14.000 13.999 0.001
14 Si 1 14.000 13.999 0.001
15 Si 1 14.000 14.000 -0.000
16 Si 1 14.000 14.002 -0.002
17 Si 1 14.000 13.999 0.001
18 Si 1 14.000 13.999 0.001
19 Si 1 14.000 14.001 -0.001
20 Si 1 14.000 13.998 0.002
21 Si 1 14.000 14.001 -0.001
22 Si 1 14.000 13.999 0.001
23 Si 1 14.000 14.001 -0.001
24 Si 1 14.000 13.998 0.002
25 Si 1 14.000 14.000 -0.000
26 Si 1 14.000 13.999 0.001
27 Si 1 14.000 13.998 0.002
28 Si 1 14.000 14.000 -0.000
29 Si 1 14.000 13.998 0.002
30 Si 1 14.000 13.996 0.004
31 Si 1 14.000 14.000 -0.000
32 Si 1 14.000 14.000 -0.000
33 Si 1 14.000 14.000 -0.000
34 Si 1 14.000 14.001 -0.001
35 Si 1 14.000 13.999 0.001
36 Si 1 14.000 14.000 0.000
37 Si 1 14.000 13.999 0.001
38 Si 1 14.000 14.000 0.000
39 Si 1 14.000 14.002 -0.002
40 Si 1 14.000 14.002 -0.002
41 Si 1 14.000 14.004 -0.004
42 Si 1 14.000 13.996 0.004
43 Si 1 14.000 14.001 -0.001
44 Si 1 14.000 14.001 -0.001
45 Si 1 14.000 14.003 -0.003
46 Si 1 14.000 13.997 0.003
47 Si 1 14.000 14.000 0.000
48 Si 1 14.000 14.000 -0.000
49 Si 1 14.000 14.002 -0.002
50 Si 1 14.000 14.003 -0.003
51 Si 1 14.000 14.001 -0.001
52 Si 1 14.000 13.999 0.001
53 Si 1 14.000 13.999 0.001
54 Si 1 14.000 14.000 -0.000
55 Si 1 14.000 14.001 -0.001
56 Si 1 14.000 14.000 0.000
57 Si 1 14.000 14.002 -0.002
58 Si 1 14.000 13.998 0.002
59 Si 1 14.000 14.000 -0.000
60 Si 1 14.000 13.999 0.001
61 Si 1 14.000 13.999 0.001
62 Si 1 14.000 14.001 -0.001
63 Si 1 14.000 13.998 0.002
64 Si 1 14.000 14.000 0.000
65 Si 1 14.000 14.001 -0.001
66 Si 1 14.000 14.000 -0.000
67 Si 1 14.000 13.999 0.001
68 Si 1 14.000 14.000 -0.000
69 Si 1 14.000 13.998 0.002
70 Si 1 14.000 13.999 0.001
71 Si 1 14.000 14.000 -0.000
72 Si 1 14.000 14.000 0.000
73 Si 1 14.000 14.001 -0.001
74 Si 1 14.000 14.003 -0.003
75 Si 1 14.000 14.000 0.000
76 Si 1 14.000 13.999 0.001
77 Si 1 14.000 14.000 -0.000
78 Si 1 14.000 13.999 0.001
79 Si 1 14.000 14.000 0.000
80 Si 1 14.000 14.001 -0.001
81 Si 1 14.000 13.998 0.002
82 Si 1 14.000 13.999 0.001
83 Si 1 14.000 14.000 -0.000
84 Si 1 14.000 13.999 0.001
85 Si 1 14.000 14.000 -0.000
86 Si 1 14.000 13.998 0.002
87 Si 1 14.000 14.001 -0.001
88 Si 1 14.000 14.000 0.000
89 Si 1 14.000 14.002 -0.002
90 Si 1 14.000 14.002 -0.002
91 Si 1 14.000 13.999 0.001
92 Si 1 14.000 13.999 0.001
93 Si 1 14.000 13.999 0.001
94 Si 1 14.000 13.998 0.002
95 Si 1 14.000 14.000 0.000
96 Si 1 14.000 14.000 -0.000
97 Si 1 14.000 14.000 0.000
98 Si 1 14.000 14.000 0.000
99 Si 1 14.000 14.001 -0.001
100 Si 1 14.000 14.000 -0.000
101 Si 1 14.000 14.001 -0.001
102 Si 1 14.000 13.998 0.002
103 Si 1 14.000 14.000 -0.000
104 Si 1 14.000 13.999 0.001
105 Si 1 14.000 14.000 0.000
106 Si 1 14.000 14.000 0.000
107 Si 1 14.000 14.001 -0.001
108 Si 1 14.000 14.000 0.000
109 Si 1 14.000 14.001 -0.001
110 Si 1 14.000 13.999 0.001
111 Si 1 14.000 13.999 0.001
112 Si 1 14.000 14.000 -0.000
113 Si 1 14.000 14.000 0.000
114 Si 1 14.000 14.001 -0.001
115 Si 1 14.000 14.000 0.000
116 Si 1 14.000 14.000 -0.000
117 Si 1 14.000 13.998 0.002
118 Si 1 14.000 14.000 -0.000
119 Si 1 14.000 13.999 0.001
120 Si 1 14.000 13.999 0.001
121 Si 1 14.000 13.998 0.002
122 Si 1 14.000 13.999 0.001
123 Si 1 14.000 14.000 0.000
124 Si 1 14.000 14.002 -0.002
125 Si 1 14.000 14.000 0.000
126 Si 1 14.000 13.998 0.002
127 Si 1 14.000 13.998 0.002
128 Si 1 14.000 13.997 0.003
129 Si 1 14.000 14.000 -0.000
130 Si 1 14.000 14.000 -0.000
131 Si 1 14.000 14.000 0.000
132 Si 1 14.000 14.001 -0.001
133 Si 1 14.000 14.000 0.000
134 Si 1 14.000 13.999 0.001
135 Si 1 14.000 14.000 -0.000
136 Si 1 14.000 13.999 0.001
137 Si 1 14.000 14.004 -0.004
138 Si 1 14.000 14.002 -0.002
139 Si 1 14.000 14.000 -0.000
140 Si 1 14.000 14.000 0.000
141 Si 1 14.000 14.000 0.000
142 Si 1 14.000 14.000 0.000
143 Si 1 14.000 14.001 -0.001
144 Si 1 14.000 14.002 -0.002
145 Si 1 14.000 14.001 -0.001
146 Si 1 14.000 14.001 -0.001
147 Si 1 14.000 14.000 0.000
148 Si 1 14.000 14.001 -0.001
149 Si 1 14.000 14.001 -0.001
150 Si 1 14.000 14.000 -0.000
151 Si 1 14.000 14.001 -0.001
152 Si 1 14.000 13.999 0.001
153 Si 1 14.000 13.999 0.001
154 Si 1 14.000 14.000 -0.000
155 Si 1 14.000 14.000 -0.000
156 Si 1 14.000 14.001 -0.001
157 Si 1 14.000 13.999 0.001
158 Si 1 14.000 13.998 0.002
159 Si 1 14.000 14.001 -0.001
160 Si 1 14.000 13.999 0.001
161 Si 1 14.000 14.000 -0.000
162 Si 1 14.000 14.001 -0.001
163 Si 1 14.000 13.999 0.001
164 Si 1 14.000 14.000 -0.000
165 Si 1 14.000 14.001 -0.001
166 Si 1 14.000 13.996 0.004
167 Si 1 14.000 13.998 0.002
168 Si 1 14.000 13.999 0.001
169 Si 1 14.000 14.001 -0.001
170 Si 1 14.000 14.003 -0.003
171 Si 1 14.000 14.000 0.000
172 Si 1 14.000 14.002 -0.002
173 Si 1 14.000 13.999 0.001
174 Si 1 14.000 13.999 0.001
175 Si 1 14.000 13.999 0.001
176 Si 1 14.000 14.000 0.000
177 Si 1 14.000 13.999 0.001
178 Si 1 14.000 13.998 0.002
179 Si 1 14.000 13.999 0.001
180 Si 1 14.000 13.999 0.001
181 Si 1 14.000 13.999 0.001
182 Si 1 14.000 14.000 0.000
183 Si 1 14.000 13.999 0.001
184 Si 1 14.000 14.000 -0.000
185 Si 1 14.000 14.000 0.000
186 Si 1 14.000 14.000 -0.000
187 Si 1 14.000 13.998 0.002
188 Si 1 14.000 13.999 0.001
189 Si 1 14.000 14.001 -0.001
190 Si 1 14.000 14.003 -0.003
191 Si 1 14.000 13.997 0.003
192 Si 1 14.000 14.000 0.000
193 Si 1 14.000 13.998 0.002
194 Si 1 14.000 14.000 -0.000
195 Si 1 14.000 13.999 0.001
196 Si 1 14.000 13.998 0.002
197 Si 1 14.000 13.999 0.001
198 Si 1 14.000 14.000 -0.000
199 Si 1 14.000 13.998 0.002
200 Si 1 14.000 13.998 0.002
201 Si 1 14.000 14.001 -0.001
202 Si 1 14.000 14.000 0.000
203 Si 1 14.000 14.000 0.000
204 Si 1 14.000 14.000 -0.000
205 Si 1 14.000 13.999 0.001
206 Si 1 14.000 14.000 0.000
207 Si 1 14.000 13.999 0.001
208 Si 1 14.000 13.998 0.002
209 Si 1 14.000 13.999 0.001
210 Si 1 14.000 14.001 -0.001
211 Si 1 14.000 14.000 0.000
212 Si 1 14.000 13.999 0.001
213 Si 1 14.000 13.999 0.001
214 Si 1 14.000 14.000 -0.000
215 Si 1 14.000 14.000 -0.000
216 Si 1 14.000 14.000 0.000
217 Si 1 14.000 13.999 0.001
218 Si 1 14.000 14.000 0.000
219 Si 1 14.000 13.999 0.001
220 Si 1 14.000 13.999 0.001
221 Si 1 14.000 14.000 -0.000
222 Si 1 14.000 13.998 0.002
223 Si 1 14.000 14.000 0.000
224 Si 1 14.000 13.997 0.003
225 Si 1 14.000 13.998 0.002
226 Si 1 14.000 14.001 -0.001
227 Si 1 14.000 13.998 0.002
228 Si 1 14.000 14.001 -0.001
229 Si 1 14.000 14.000 -0.000
230 Si 1 14.000 14.000 -0.000
231 Si 1 14.000 13.999 0.001
232 Si 1 14.000 14.001 -0.001
233 Si 1 14.000 14.003 -0.003
234 Si 1 14.000 14.000 -0.000
235 Si 1 14.000 14.002 -0.002
236 Si 1 14.000 13.999 0.001
237 Si 1 14.000 14.001 -0.001
238 Si 1 14.000 14.001 -0.001
239 Si 1 14.000 14.001 -0.001
240 Si 1 14.000 14.000 0.000
241 Si 1 14.000 14.001 -0.001
242 Si 1 14.000 14.001 -0.001
243 Si 1 14.000 14.002 -0.002
244 Si 1 14.000 13.999 0.001
245 Si 1 14.000 14.000 -0.000
246 Si 1 14.000 14.000 0.000
247 Si 1 14.000 14.000 0.000
248 Si 1 14.000 14.001 -0.001
249 Si 1 14.000 14.002 -0.002
250 Si 1 14.000 13.998 0.002
251 Si 1 14.000 13.997 0.003
252 Si 1 14.000 13.999 0.001
253 Si 1 14.000 14.001 -0.001
254 Si 1 14.000 13.999 0.001
255 Si 1 14.000 13.999 0.001
256 Si 1 14.000 14.002 -0.002
257 Si 1 14.000 14.000 0.000
258 Si 1 14.000 13.999 0.001
259 Si 1 14.000 13.999 0.001
260 Si 1 14.000 13.999 0.001
261 Si 1 14.000 14.001 -0.001
262 Si 1 14.000 14.001 -0.001
263 Si 1 14.000 13.998 0.002
264 Si 1 14.000 14.000 -0.000
265 Si 1 14.000 14.000 0.000
266 Si 1 14.000 13.999 0.001
267 Si 1 14.000 14.002 -0.002
268 Si 1 14.000 14.001 -0.001
269 Si 1 14.000 13.999 0.001
270 Si 1 14.000 13.999 0.001
271 Si 1 14.000 14.001 -0.001
272 Si 1 14.000 14.001 -0.001
273 Si 1 14.000 14.000 -0.000
274 Si 1 14.000 14.000 0.000
275 Si 1 14.000 14.000 0.000
276 Si 1 14.000 13.999 0.001
277 Si 1 14.000 14.002 -0.002
278 Si 1 14.000 14.000 0.000
279 Si 1 14.000 14.001 -0.001
280 Si 1 14.000 13.999 0.001
281 Si 1 14.000 14.001 -0.001
282 Si 1 14.000 14.001 -0.001
283 Si 1 14.000 14.001 -0.001
284 Si 1 14.000 14.000 -0.000
285 Si 1 14.000 14.001 -0.001
286 Si 1 14.000 14.000 0.000
287 Si 1 14.000 14.001 -0.001
288 Si 1 14.000 13.998 0.002
289 Si 1 14.000 14.000 -0.000
290 Si 1 14.000 14.000 0.000
291 Si 1 14.000 14.001 -0.001
292 Si 1 14.000 13.997 0.003
293 Si 1 14.000 14.001 -0.001
294 Si 1 14.000 13.999 0.001
295 Si 1 14.000 13.999 0.001
296 Si 1 14.000 14.001 -0.001
297 Si 1 14.000 14.002 -0.002
298 Si 1 14.000 14.001 -0.001
299 Si 1 14.000 13.999 0.001
300 Si 1 14.000 14.001 -0.001
301 Si 1 14.000 14.002 -0.002
302 Si 1 14.000 14.001 -0.001
303 Si 1 14.000 13.999 0.001
304 Si 1 14.000 14.000 -0.000
305 Si 1 14.000 13.999 0.001
306 Si 1 14.000 14.001 -0.001
307 Si 1 14.000 14.000 0.000
308 Si 1 14.000 13.999 0.001
309 Si 1 14.000 14.000 0.000
310 Si 1 14.000 14.000 -0.000
311 Si 1 14.000 14.001 -0.001
312 Si 1 14.000 14.000 0.000
313 Si 1 14.000 14.000 -0.000
314 Si 1 14.000 14.000 -0.000
315 Si 1 14.000 14.000 0.000
316 Si 1 14.000 13.998 0.002
317 Si 1 14.000 14.001 -0.001
318 Si 1 14.000 13.999 0.001
319 Si 1 14.000 13.998 0.002
320 Si 1 14.000 14.000 -0.000
321 Si 1 14.000 14.002 -0.002
322 Si 1 14.000 13.998 0.002
323 Si 1 14.000 14.003 -0.003
324 Si 1 14.000 14.000 -0.000
325 Si 1 14.000 13.997 0.003
326 Si 1 14.000 13.998 0.002
327 Si 1 14.000 14.001 -0.001
328 Si 1 14.000 14.002 -0.002
329 Si 1 14.000 13.998 0.002
330 Si 1 14.000 14.000 0.000
331 Si 1 14.000 14.002 -0.002
332 Si 1 14.000 13.997 0.003
333 Si 1 14.000 14.002 -0.002
334 Si 1 14.000 14.000 -0.000
335 Si 1 14.000 14.000 -0.000
336 Si 1 14.000 14.000 -0.000
337 Si 1 14.000 14.001 -0.001
338 Si 1 14.000 14.001 -0.001
339 Si 1 14.000 14.000 -0.000
340 Si 1 14.000 14.000 0.000
341 Si 1 14.000 14.001 -0.001
342 Si 1 14.000 14.001 -0.001
343 Si 1 14.000 14.000 0.000
344 Si 1 14.000 13.997 0.003
345 Si 1 14.000 14.001 -0.001
346 Si 1 14.000 13.998 0.002
347 Si 1 14.000 13.995 0.005
348 Si 1 14.000 13.999 0.001
349 Si 1 14.000 13.998 0.002
350 Si 1 14.000 14.000 -0.000
351 Si 1 14.000 14.001 -0.001
352 Si 1 14.000 14.001 -0.001
353 Si 1 14.000 13.999 0.001
354 Si 1 14.000 14.000 -0.000
355 Si 1 14.000 13.998 0.002
356 Si 1 14.000 14.000 -0.000
357 Si 1 14.000 14.001 -0.001
358 Si 1 14.000 14.002 -0.002
359 Si 1 14.000 13.998 0.002
360 Si 1 14.000 13.999 0.001
361 Si 1 14.000 14.002 -0.002
362 Si 1 14.000 14.000 -0.000
363 Si 1 14.000 14.000 -0.000
364 Si 1 14.000 14.000 -0.000
365 Si 1 14.000 14.003 -0.003
366 Si 1 14.000 14.001 -0.001
367 Si 1 14.000 14.000 -0.000
368 Si 1 14.000 14.000 -0.000
369 Si 1 14.000 14.000 0.000
370 Si 1 14.000 14.000 0.000
371 Si 1 14.000 13.999 0.001
372 Si 1 14.000 14.002 -0.002
373 Si 1 14.000 14.000 0.000
374 Si 1 14.000 13.999 0.001
375 Si 1 14.000 13.998 0.002
376 Si 1 14.000 14.001 -0.001
377 Si 1 14.000 13.998 0.002
378 Si 1 14.000 14.000 -0.000
379 Si 1 14.000 14.000 0.000
380 Si 1 14.000 14.000 0.000
381 Si 1 14.000 13.999 0.001
382 Si 1 14.000 13.999 0.001
383 Si 1 14.000 13.998 0.002
384 Si 1 14.000 14.001 -0.001
385 Si 1 14.000 14.002 -0.002
386 Si 1 14.000 14.001 -0.001
387 Si 1 14.000 14.000 -0.000
388 Si 1 14.000 14.002 -0.002
389 Si 1 14.000 13.999 0.001
390 Si 1 14.000 14.001 -0.001
391 Si 1 14.000 14.001 -0.001
392 Si 1 14.000 13.999 0.001
393 Si 1 14.000 13.999 0.001
394 Si 1 14.000 13.997 0.003
395 Si 1 14.000 13.998 0.002
396 Si 1 14.000 13.999 0.001
397 Si 1 14.000 14.000 0.000
398 Si 1 14.000 14.001 -0.001
399 Si 1 14.000 14.002 -0.002
400 Si 1 14.000 14.001 -0.001
401 Si 1 14.000 14.000 0.000
402 Si 1 14.000 14.000 -0.000
403 Si 1 14.000 13.999 0.001
404 Si 1 14.000 14.000 -0.000
405 Si 1 14.000 13.999 0.001
406 Si 1 14.000 14.000 0.000
407 Si 1 14.000 13.999 0.001
408 Si 1 14.000 14.001 -0.001
409 Si 1 14.000 13.998 0.002
410 Si 1 14.000 14.001 -0.001
411 Si 1 14.000 14.001 -0.001
412 Si 1 14.000 13.999 0.001
413 Si 1 14.000 14.000 0.000
414 Si 1 14.000 14.000 0.000
415 Si 1 14.000 13.998 0.002
416 Si 1 14.000 14.000 0.000
417 Si 1 14.000 14.001 -0.001
418 Si 1 14.000 13.996 0.004
419 Si 1 14.000 14.000 0.000
420 Si 1 14.000 14.003 -0.003
421 Si 1 14.000 14.000 0.000
422 Si 1 14.000 13.999 0.001
423 Si 1 14.000 14.002 -0.002
424 Si 1 14.000 14.001 -0.001
425 Si 1 14.000 14.001 -0.001
426 Si 1 14.000 14.002 -0.002
427 Si 1 14.000 14.002 -0.002
428 Si 1 14.000 14.002 -0.002
429 Si 1 14.000 14.000 -0.000
430 Si 1 14.000 14.000 -0.000
431 Si 1 14.000 14.002 -0.002
432 Si 1 14.000 14.000 -0.000
433 Si 1 14.000 14.001 -0.001
434 Si 1 14.000 14.000 -0.000
435 Si 1 14.000 13.998 0.002
436 Si 1 14.000 14.001 -0.001
437 Si 1 14.000 13.998 0.002
438 Si 1 14.000 13.999 0.001
439 Si 1 14.000 14.000 -0.000
440 Si 1 14.000 14.000 -0.000
441 Si 1 14.000 14.000 0.000
442 Si 1 14.000 14.000 0.000
443 Si 1 14.000 14.002 -0.002
444 Si 1 14.000 13.999 0.001
445 Si 1 14.000 13.999 0.001
446 Si 1 14.000 14.001 -0.001
447 Si 1 14.000 13.999 0.001
448 Si 1 14.000 14.001 -0.001
449 Si 1 14.000 14.001 -0.001
450 Si 1 14.000 13.999 0.001
451 Si 1 14.000 14.001 -0.001
452 Si 1 14.000 14.000 0.000
453 Si 1 14.000 13.999 0.001
454 Si 1 14.000 14.002 -0.002
455 Si 1 14.000 14.001 -0.001
456 Si 1 14.000 14.002 -0.002
457 Si 1 14.000 14.000 0.000
458 Si 1 14.000 14.003 -0.003
459 Si 1 14.000 14.000 0.000
460 Si 1 14.000 13.999 0.001
461 Si 1 14.000 14.001 -0.001
462 Si 1 14.000 14.003 -0.003
463 Si 1 14.000 14.000 -0.000
464 Si 1 14.000 14.000 -0.000
465 Si 1 14.000 13.999 0.001
466 Si 1 14.000 14.000 -0.000
467 Si 1 14.000 14.000 0.000
468 Si 1 14.000 14.001 -0.001
469 Si 1 14.000 13.998 0.002
470 Si 1 14.000 13.997 0.003
471 Si 1 14.000 14.001 -0.001
472 Si 1 14.000 13.997 0.003
473 Si 1 14.000 13.998 0.002
474 Si 1 14.000 13.999 0.001
475 Si 1 14.000 14.002 -0.002
476 Si 1 14.000 14.000 0.000
477 Si 1 14.000 13.999 0.001
478 Si 1 14.000 13.999 0.001
479 Si 1 14.000 14.001 -0.001
480 Si 1 14.000 14.001 -0.001
481 Si 1 14.000 14.001 -0.001
482 Si 1 14.000 14.000 -0.000
483 Si 1 14.000 14.000 -0.000
484 Si 1 14.000 14.002 -0.002
485 Si 1 14.000 14.000 0.000
486 Si 1 14.000 14.001 -0.001
487 Si 1 14.000 14.001 -0.001
488 Si 1 14.000 14.000 -0.000
489 Si 1 14.000 14.002 -0.002
490 Si 1 14.000 13.999 0.001
491 Si 1 14.000 13.999 0.001
492 Si 1 14.000 13.999 0.001
493 Si 1 14.000 14.002 -0.002
494 Si 1 14.000 14.001 -0.001
495 Si 1 14.000 14.000 -0.000
496 Si 1 14.000 14.000 0.000
497 Si 1 14.000 14.001 -0.001
498 Si 1 14.000 13.999 0.001
499 Si 1 14.000 14.001 -0.001
500 Si 1 14.000 14.000 0.000
501 Si 1 14.000 14.002 -0.002
502 Si 1 14.000 14.001 -0.001
503 Si 1 14.000 14.001 -0.001
504 Si 1 14.000 14.001 -0.001
505 Si 1 14.000 14.001 -0.001
506 Si 1 14.000 14.003 -0.003
507 Si 1 14.000 13.998 0.002
508 Si 1 14.000 14.000 0.000
509 Si 1 14.000 14.001 -0.001
510 Si 1 14.000 14.000 0.000
511 Si 1 14.000 14.000 0.000
512 Si 1 14.000 14.000 0.000
513 Si 1 14.000 13.999 0.001
514 Si 1 14.000 14.002 -0.002
515 Si 1 14.000 13.999 0.001
516 Si 1 14.000 13.999 0.001
517 Si 1 14.000 13.999 0.001
518 Si 1 14.000 14.001 -0.001
519 Si 1 14.000 14.000 -0.000
520 Si 1 14.000 13.999 0.001
521 Si 1 14.000 14.002 -0.002
522 Si 1 14.000 14.001 -0.001
523 Si 1 14.000 14.001 -0.001
524 Si 1 14.000 14.003 -0.003
525 Si 1 14.000 14.000 -0.000
526 Si 1 14.000 14.000 -0.000
527 Si 1 14.000 14.001 -0.001
528 Si 1 14.000 14.001 -0.001
529 Si 1 14.000 14.001 -0.001
530 Si 1 14.000 13.998 0.002
531 Si 1 14.000 14.001 -0.001
532 Si 1 14.000 14.000 -0.000
533 Si 1 14.000 14.000 0.000
534 Si 1 14.000 13.999 0.001
535 Si 1 14.000 14.000 -0.000
536 Si 1 14.000 14.000 0.000
537 Si 1 14.000 14.001 -0.001
538 Si 1 14.000 14.000 0.000
539 Si 1 14.000 13.999 0.001
540 Si 1 14.000 14.000 -0.000
541 Si 1 14.000 14.001 -0.001
542 Si 1 14.000 13.998 0.002
543 Si 1 14.000 13.999 0.001
544 Si 1 14.000 14.002 -0.002
545 Si 1 14.000 13.999 0.001
546 Si 1 14.000 13.996 0.004
547 Si 1 14.000 14.000 -0.000
548 Si 1 14.000 13.998 0.002
549 Si 1 14.000 14.001 -0.001
550 Si 1 14.000 14.003 -0.003
551 Si 1 14.000 14.000 -0.000
552 Si 1 14.000 13.999 0.001
553 Si 1 14.000 14.002 -0.002
554 Si 1 14.000 13.999 0.001
555 Si 1 14.000 14.000 0.000
556 Si 1 14.000 14.002 -0.002
557 Si 1 14.000 13.998 0.002
558 Si 1 14.000 14.000 -0.000
559 Si 1 14.000 13.999 0.001
560 Si 1 14.000 14.001 -0.001
561 Si 1 14.000 13.999 0.001
562 Si 1 14.000 14.002 -0.002
563 Si 1 14.000 13.999 0.001
564 Si 1 14.000 14.001 -0.001
565 Si 1 14.000 14.000 -0.000
566 Si 1 14.000 14.000 0.000
567 Si 1 14.000 14.000 0.000
568 Si 1 14.000 14.000 0.000
569 Si 1 14.000 14.001 -0.001
570 Si 1 14.000 14.001 -0.001
571 Si 1 14.000 14.001 -0.001
572 Si 1 14.000 14.002 -0.002
573 Si 1 14.000 14.000 -0.000
574 Si 1 14.000 13.998 0.002
575 Si 1 14.000 14.000 0.000
576 Si 1 14.000 14.000 0.000
577 Si 1 14.000 14.001 -0.001
578 Si 1 14.000 14.000 -0.000
579 Si 1 14.000 14.003 -0.003
580 Si 1 14.000 13.998 0.002
581 Si 1 14.000 14.000 0.000
582 Si 1 14.000 14.000 -0.000
583 Si 1 14.000 13.999 0.001
584 Si 1 14.000 14.001 -0.001
585 Si 1 14.000 14.001 -0.001
586 Si 1 14.000 14.000 -0.000
587 Si 1 14.000 14.001 -0.001
588 Si 1 14.000 14.001 -0.001
589 Si 1 14.000 14.002 -0.002
590 Si 1 14.000 13.998 0.002
591 Si 1 14.000 14.001 -0.001
592 Si 1 14.000 13.998 0.002
593 Si 1 14.000 13.999 0.001
594 Si 1 14.000 14.000 -0.000
595 Si 1 14.000 14.000 -0.000
596 Si 1 14.000 13.998 0.002
597 Si 1 14.000 14.000 0.000
598 Si 1 14.000 13.998 0.002
599 Si 1 14.000 14.000 -0.000
600 Si 1 14.000 14.002 -0.002
601 Si 1 14.000 13.998 0.002
602 Si 1 14.000 14.000 -0.000
603 Si 1 14.000 13.998 0.002
604 Si 1 14.000 13.999 0.001
605 Si 1 14.000 13.999 0.001
606 Si 1 14.000 14.002 -0.002
607 Si 1 14.000 13.998 0.002
608 Si 1 14.000 14.000 -0.000
609 Si 1 14.000 14.000 -0.000
610 Si 1 14.000 14.000 0.000
611 Si 1 14.000 14.001 -0.001
612 Si 1 14.000 14.001 -0.001
613 Si 1 14.000 14.000 -0.000
614 Si 1 14.000 14.001 -0.001
615 Si 1 14.000 14.001 -0.001
616 Si 1 14.000 14.001 -0.001
617 Si 1 14.000 14.000 -0.000
618 Si 1 14.000 14.001 -0.001
619 Si 1 14.000 14.002 -0.002
620 Si 1 14.000 14.000 -0.000
621 Si 1 14.000 14.001 -0.001
622 Si 1 14.000 14.001 -0.001
623 Si 1 14.000 14.000 -0.000
624 Si 1 14.000 14.000 0.000
625 Si 1 14.000 14.001 -0.001
626 Si 1 14.000 14.000 -0.000
627 Si 1 14.000 14.001 -0.001
628 Si 1 14.000 14.003 -0.003
629 Si 1 14.000 13.999 0.001
630 Si 1 14.000 13.998 0.002
631 Si 1 14.000 13.998 0.002
632 Si 1 14.000 14.001 -0.001
633 Si 1 14.000 14.002 -0.002
634 Si 1 14.000 13.999 0.001
635 Si 1 14.000 14.001 -0.001
636 Si 1 14.000 13.999 0.001
637 Si 1 14.000 13.999 0.001
638 Si 1 14.000 14.000 0.000
639 Si 1 14.000 14.001 -0.001
640 Si 1 14.000 14.000 0.000
641 Si 1 14.000 13.997 0.003
642 Si 1 14.000 13.998 0.002
643 Si 1 14.000 14.000 -0.000
644 Si 1 14.000 13.999 0.001
645 Si 1 14.000 13.999 0.001
646 Si 1 14.000 13.996 0.004
647 Si 1 14.000 14.000 0.000
648 Si 1 14.000 14.000 0.000
649 Si 1 14.000 13.999 0.001
650 Si 1 14.000 14.002 -0.002
651 Si 1 14.000 13.999 0.001
652 Si 1 14.000 14.001 -0.001
653 Si 1 14.000 13.999 0.001
654 Si 1 14.000 14.000 -0.000
655 Si 1 14.000 14.000 0.000
656 Si 1 14.000 14.002 -0.002
657 Si 1 14.000 14.002 -0.002
658 Si 1 14.000 14.000 0.000
659 Si 1 14.000 14.001 -0.001
660 Si 1 14.000 13.999 0.001
661 Si 1 14.000 13.997 0.003
662 Si 1 14.000 13.999 0.001
663 Si 1 14.000 14.001 -0.001
664 Si 1 14.000 13.999 0.001
665 Si 1 14.000 14.000 -0.000
666 Si 1 14.000 14.001 -0.001
667 Si 1 14.000 14.001 -0.001
668 Si 1 14.000 13.998 0.002
669 Si 1 14.000 14.001 -0.001
670 Si 1 14.000 14.002 -0.002
671 Si 1 14.000 14.001 -0.001
672 Si 1 14.000 14.001 -0.001
673 Si 1 14.000 13.999 0.001
674 Si 1 14.000 14.000 -0.000
675 Si 1 14.000 14.000 0.000
676 Si 1 14.000 14.000 -0.000
677 Si 1 14.000 14.001 -0.001
678 Si 1 14.000 14.001 -0.001
679 Si 1 14.000 13.999 0.001
680 Si 1 14.000 13.999 0.001
681 Si 1 14.000 13.999 0.001
682 Si 1 14.000 14.001 -0.001
683 Si 1 14.000 14.001 -0.001
684 Si 1 14.000 14.000 -0.000
685 Si 1 14.000 14.001 -0.001
686 Si 1 14.000 14.003 -0.003
687 Si 1 14.000 14.000 -0.000
688 Si 1 14.000 13.997 0.003
689 Si 1 14.000 13.998 0.002
690 Si 1 14.000 13.998 0.002
691 Si 1 14.000 14.000 -0.000
692 Si 1 14.000 13.998 0.002
693 Si 1 14.000 13.999 0.001
694 Si 1 14.000 14.002 -0.002
695 Si 1 14.000 14.000 -0.000
696 Si 1 14.000 14.000 -0.000
697 Si 1 14.000 14.002 -0.002
698 Si 1 14.000 13.999 0.001
699 Si 1 14.000 13.999 0.001
700 Si 1 14.000 14.001 -0.001
701 Si 1 14.000 14.000 -0.000
702 Si 1 14.000 14.001 -0.001
703 Si 1 14.000 14.001 -0.001
704 Si 1 14.000 13.999 0.001
705 Si 1 14.000 14.001 -0.001
706 Si 1 14.000 14.001 -0.001
707 Si 1 14.000 14.001 -0.001
708 Si 1 14.000 14.000 0.000
709 Si 1 14.000 14.001 -0.001
710 Si 1 14.000 13.999 0.001
711 Si 1 14.000 13.998 0.002
712 Si 1 14.000 14.001 -0.001
713 Si 1 14.000 14.000 -0.000
714 Si 1 14.000 14.000 0.000
715 Si 1 14.000 14.000 -0.000
716 Si 1 14.000 14.000 -0.000
717 Si 1 14.000 14.000 -0.000
718 Si 1 14.000 14.001 -0.001
719 Si 1 14.000 14.001 -0.001
720 Si 1 14.000 14.000 0.000
721 Si 1 14.000 14.003 -0.003
722 Si 1 14.000 14.000 -0.000
723 Si 1 14.000 13.999 0.001
724 Si 1 14.000 14.000 0.000
725 Si 1 14.000 14.000 -0.000
726 Si 1 14.000 14.003 -0.003
727 Si 1 14.000 13.999 0.001
728 Si 1 14.000 13.999 0.001
729 Si 1 14.000 14.000 -0.000
730 Si 1 14.000 13.999 0.001
731 Si 1 14.000 14.000 0.000
732 Si 1 14.000 13.998 0.002
733 Si 1 14.000 14.000 0.000
734 Si 1 14.000 13.998 0.002
735 Si 1 14.000 14.000 0.000
736 Si 1 14.000 13.998 0.002
737 Si 1 14.000 14.000 0.000
738 Si 1 14.000 14.000 -0.000
739 Si 1 14.000 13.999 0.001
740 Si 1 14.000 13.999 0.001
741 Si 1 14.000 14.002 -0.002
742 Si 1 14.000 13.998 0.002
743 Si 1 14.000 14.001 -0.001
744 Si 1 14.000 14.003 -0.003
745 Si 1 14.000 14.001 -0.001
746 Si 1 14.000 14.000 -0.000
747 Si 1 14.000 14.000 0.000
748 Si 1 14.000 14.001 -0.001
749 Si 1 14.000 14.002 -0.002
750 Si 1 14.000 14.000 0.000
751 Si 1 14.000 14.002 -0.002
752 Si 1 14.000 14.001 -0.001
753 Si 1 14.000 14.003 -0.003
754 Si 1 14.000 14.000 0.000
755 Si 1 14.000 14.000 0.000
756 Si 1 14.000 14.001 -0.001
757 Si 1 14.000 14.000 -0.000
758 Si 1 14.000 14.000 -0.000
759 Si 1 14.000 14.001 -0.001
760 Si 1 14.000 14.001 -0.001
761 Si 1 14.000 13.998 0.002
762 Si 1 14.000 13.999 0.001
763 Si 1 14.000 14.000 0.000
764 Si 1 14.000 14.002 -0.002
765 Si 1 14.000 14.000 -0.000
766 Si 1 14.000 13.998 0.002
767 Si 1 14.000 14.000 0.000
768 Si 1 14.000 14.002 -0.002
769 Si 1 14.000 14.002 -0.002
770 Si 1 14.000 14.000 -0.000
771 Si 1 14.000 13.998 0.002
772 Si 1 14.000 14.002 -0.002
773 Si 1 14.000 13.999 0.001
774 Si 1 14.000 14.002 -0.002
775 Si 1 14.000 14.000 0.000
776 Si 1 14.000 14.000 -0.000
777 Si 1 14.000 14.002 -0.002
778 Si 1 14.000 13.999 0.001
779 Si 1 14.000 13.999 0.001
780 Si 1 14.000 13.998 0.002
781 Si 1 14.000 14.000 -0.000
782 Si 1 14.000 14.000 0.000
783 Si 1 14.000 13.999 0.001
784 Si 1 14.000 13.999 0.001
785 Si 1 14.000 13.997 0.003
786 Si 1 14.000 13.999 0.001
787 Si 1 14.000 14.002 -0.002
788 Si 1 14.000 14.000 0.000
789 Si 1 14.000 14.003 -0.003
790 Si 1 14.000 14.002 -0.002
791 Si 1 14.000 14.000 -0.000
792 Si 1 14.000 13.998 0.002
793 Si 1 14.000 14.001 -0.001
794 Si 1 14.000 14.000 0.000
795 Si 1 14.000 14.000 0.000
796 Si 1 14.000 14.000 0.000
797 Si 1 14.000 14.003 -0.003
798 Si 1 14.000 13.997 0.003
799 Si 1 14.000 14.003 -0.003
800 Si 1 14.000 14.000 -0.000
801 Si 1 14.000 14.000 -0.000
802 Si 1 14.000 13.998 0.002
803 Si 1 14.000 14.002 -0.002
804 Si 1 14.000 14.000 -0.000
805 Si 1 14.000 14.000 0.000
806 Si 1 14.000 14.002 -0.002
807 Si 1 14.000 13.999 0.001
808 Si 1 14.000 14.001 -0.001
809 Si 1 14.000 14.002 -0.002
810 Si 1 14.000 14.002 -0.002
811 Si 1 14.000 13.999 0.001
812 Si 1 14.000 13.999 0.001
813 Si 1 14.000 13.999 0.001
814 Si 1 14.000 14.001 -0.001
815 Si 1 14.000 14.001 -0.001
816 Si 1 14.000 13.999 0.001
817 Si 1 14.000 14.000 0.000
818 Si 1 14.000 14.000 0.000
819 Si 1 14.000 14.000 0.000
820 Si 1 14.000 14.000 -0.000
821 Si 1 14.000 14.000 -0.000
822 Si 1 14.000 13.999 0.001
823 Si 1 14.000 14.000 -0.000
824 Si 1 14.000 14.000 -0.000
825 Si 1 14.000 14.000 -0.000
826 Si 1 14.000 14.000 -0.000
827 Si 1 14.000 13.999 0.001
828 Si 1 14.000 14.001 -0.001
829 Si 1 14.000 14.000 0.000
830 Si 1 14.000 13.999 0.001
831 Si 1 14.000 13.999 0.001
832 Si 1 14.000 14.001 -0.001
833 Si 1 14.000 13.999 0.001
834 Si 1 14.000 14.000 0.000
835 Si 1 14.000 14.000 0.000
836 Si 1 14.000 14.000 -0.000
837 Si 1 14.000 13.999 0.001
838 Si 1 14.000 14.001 -0.001
839 Si 1 14.000 13.999 0.001
840 Si 1 14.000 14.000 0.000
841 Si 1 14.000 13.999 0.001
842 Si 1 14.000 14.002 -0.002
843 Si 1 14.000 14.000 -0.000
844 Si 1 14.000 14.001 -0.001
845 Si 1 14.000 13.999 0.001
846 Si 1 14.000 14.001 -0.001
847 Si 1 14.000 14.000 0.000
848 Si 1 14.000 14.000 0.000
849 Si 1 14.000 14.001 -0.001
850 Si 1 14.000 14.000 0.000
851 Si 1 14.000 13.999 0.001
852 Si 1 14.000 14.002 -0.002
853 Si 1 14.000 13.999 0.001
854 Si 1 14.000 13.998 0.002
855 Si 1 14.000 14.000 0.000
856 Si 1 14.000 13.998 0.002
857 Si 1 14.000 14.001 -0.001
858 Si 1 14.000 14.002 -0.002
859 Si 1 14.000 13.998 0.002
860 Si 1 14.000 13.998 0.002
861 Si 1 14.000 14.003 -0.003
862 Si 1 14.000 14.000 0.000
863 Si 1 14.000 13.998 0.002
864 Si 1 14.000 14.000 0.000
865 Si 1 14.000 13.999 0.001
866 Si 1 14.000 13.999 0.001
867 Si 1 14.000 13.999 0.001
868 Si 1 14.000 13.998 0.002
869 Si 1 14.000 14.001 -0.001
870 Si 1 14.000 14.001 -0.001
871 Si 1 14.000 14.001 -0.001
872 Si 1 14.000 13.999 0.001
873 Si 1 14.000 14.000 -0.000
874 Si 1 14.000 13.998 0.002
875 Si 1 14.000 14.001 -0.001
876 Si 1 14.000 14.000 -0.000
877 Si 1 14.000 14.000 0.000
878 Si 1 14.000 14.001 -0.001
879 Si 1 14.000 13.999 0.001
880 Si 1 14.000 14.001 -0.001
881 Si 1 14.000 14.000 0.000
882 Si 1 14.000 14.003 -0.003
883 Si 1 14.000 14.000 0.000
884 Si 1 14.000 14.001 -0.001
885 Si 1 14.000 14.001 -0.001
886 Si 1 14.000 13.999 0.001
887 Si 1 14.000 14.000 0.000
888 Si 1 14.000 14.001 -0.001
889 Si 1 14.000 14.000 0.000
890 Si 1 14.000 14.001 -0.001
891 Si 1 14.000 14.003 -0.003
892 Si 1 14.000 14.003 -0.003
893 Si 1 14.000 14.000 -0.000
894 Si 1 14.000 13.998 0.002
895 Si 1 14.000 14.000 0.000
896 Si 1 14.000 14.001 -0.001
897 Si 1 14.000 13.999 0.001
898 Si 1 14.000 14.000 0.000
899 Si 1 14.000 13.998 0.002
900 Si 1 14.000 13.997 0.003
901 Si 1 14.000 13.997 0.003
902 Si 1 14.000 14.000 -0.000
903 Si 1 14.000 13.999 0.001
904 Si 1 14.000 14.002 -0.002
905 Si 1 14.000 14.001 -0.001
906 Si 1 14.000 13.999 0.001
907 Si 1 14.000 14.000 0.000
908 Si 1 14.000 14.001 -0.001
909 Si 1 14.000 14.002 -0.002
910 Si 1 14.000 14.001 -0.001
911 Si 1 14.000 14.002 -0.002
912 Si 1 14.000 14.000 0.000
913 Si 1 14.000 14.001 -0.001
914 Si 1 14.000 14.000 0.000
915 Si 1 14.000 13.998 0.002
916 Si 1 14.000 14.000 0.000
917 Si 1 14.000 14.000 -0.000
918 Si 1 14.000 14.000 0.000
919 Si 1 14.000 14.000 -0.000
920 Si 1 14.000 13.999 0.001
921 Si 1 14.000 14.001 -0.001
922 Si 1 14.000 13.996 0.004
923 Si 1 14.000 14.000 0.000
924 Si 1 14.000 13.998 0.002
925 Si 1 14.000 13.999 0.001
926 Si 1 14.000 13.999 0.001
927 Si 1 14.000 14.001 -0.001
928 Si 1 14.000 14.002 -0.002
929 Si 1 14.000 14.001 -0.001
930 Si 1 14.000 14.000 0.000
931 Si 1 14.000 14.000 0.000
932 Si 1 14.000 13.997 0.003
933 Si 1 14.000 13.998 0.002
934 Si 1 14.000 14.001 -0.001
935 Si 1 14.000 14.000 0.000
936 Si 1 14.000 14.000 0.000
937 Si 1 14.000 13.999 0.001
938 Si 1 14.000 14.000 0.000
939 Si 1 14.000 14.001 -0.001
940 Si 1 14.000 14.001 -0.001
941 Si 1 14.000 14.002 -0.002
942 Si 1 14.000 14.001 -0.001
943 Si 1 14.000 14.001 -0.001
944 Si 1 14.000 13.999 0.001
945 Si 1 14.000 13.998 0.002
946 Si 1 14.000 14.001 -0.001
947 Si 1 14.000 14.002 -0.002
948 Si 1 14.000 14.000 0.000
949 Si 1 14.000 13.998 0.002
950 Si 1 14.000 13.999 0.001
951 Si 1 14.000 14.000 0.000
952 Si 1 14.000 14.001 -0.001
953 Si 1 14.000 14.001 -0.001
954 Si 1 14.000 14.002 -0.002
955 Si 1 14.000 13.999 0.001
956 Si 1 14.000 14.001 -0.001
957 Si 1 14.000 14.000 0.000
958 Si 1 14.000 14.001 -0.001
959 Si 1 14.000 14.000 0.000
960 Si 1 14.000 13.999 0.001
961 Si 1 14.000 14.000 0.000
962 Si 1 14.000 14.001 -0.001
963 Si 1 14.000 14.000 -0.000
964 Si 1 14.000 14.000 -0.000
965 Si 1 14.000 14.003 -0.003
966 Si 1 14.000 14.001 -0.001
967 Si 1 14.000 14.003 -0.003
968 Si 1 14.000 13.999 0.001
969 Si 1 14.000 14.001 -0.001
970 Si 1 14.000 14.001 -0.001
971 Si 1 14.000 13.999 0.001
972 Si 1 14.000 14.001 -0.001
973 Si 1 14.000 14.003 -0.003
974 Si 1 14.000 13.998 0.002
975 Si 1 14.000 14.000 -0.000
976 Si 1 14.000 14.003 -0.003
977 Si 1 14.000 14.001 -0.001
978 Si 1 14.000 14.001 -0.001
979 Si 1 14.000 14.000 0.000
980 Si 1 14.000 14.000 -0.000
981 Si 1 14.000 14.002 -0.002
982 Si 1 14.000 14.000 0.000
983 Si 1 14.000 14.000 0.000
984 Si 1 14.000 13.999 0.001
985 Si 1 14.000 14.000 0.000
986 Si 1 14.000 14.001 -0.001
987 Si 1 14.000 14.003 -0.003
988 Si 1 14.000 14.001 -0.001
989 Si 1 14.000 13.999 0.001
990 Si 1 14.000 13.998 0.002
991 Si 1 14.000 13.999 0.001
992 Si 1 14.000 13.999 0.001
993 Si 1 14.000 14.000 -0.000
994 Si 1 14.000 14.002 -0.002
995 Si 1 14.000 14.001 -0.001
996 Si 1 14.000 14.000 -0.000
997 Si 1 14.000 14.000 -0.000
998 Si 1 14.000 13.999 0.001
999 Si 1 14.000 13.999 0.001
1000 Si 1 14.000 14.001 -0.001
Total Charge -0.015
!-----------------------------------------------------------------------------!
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-65.00146765 -65.00104851 -65.00086161 -65.00073416
-65.00070624 -65.00057343 -65.00054552 -65.00052271
-65.00038155 -65.00035741 -65.00031008 -65.00030129
-65.00029546 -65.00027212 -65.00024385 -65.00019533
-65.00016079 -65.00015102 -65.00013333 -65.00011025
-65.00011003 -65.00008491 -65.00007959 -65.00007670
-65.00004232 -65.00003828 -65.00003779 -65.00003626
-65.00002917 -65.00002616 -65.00001358 -65.00000755
-65.00000259 -64.99999703 -64.99999443 -64.99999156
-64.99997190 -64.99996823 -64.99996255 -64.99993831
-64.99993737 -64.99992851 -64.99992141 -64.99991501
-64.99986297 -64.99986196 -64.99984677 -64.99982506
-64.99982433 -64.99982168 -64.99981723 -64.99980930
-64.99980772 -64.99980535 -64.99980416 -64.99979574
-64.99979009 -64.99978645 -64.99978275 -64.99977892
-64.99976790 -64.99975097 -64.99974811 -64.99973173
-64.99971043 -64.99970897 -64.99970838 -64.99970607
-64.99970153 -64.99969770 -64.99969626 -64.99969557
-64.99968555 -64.99968499 -64.99968117 -64.99967527
-64.99966564 -64.99966373 -64.99965741 -64.99965388
-64.99964303 -64.99964150 -64.99964027 -64.99961540
-64.99961501 -64.99961134 -64.99961130 -64.99961071
-64.99958767 -64.99957636 -64.99957492 -64.99957088
-64.99956745 -64.99956598 -64.99956147 -64.99956110
-64.99956016 -64.99954939 -64.99953667 -64.99953625
-64.99953194 -64.99952900 -64.99952579 -64.99952494
-64.99950965 -64.99949625 -64.99949337 -64.99949211
-64.99948920 -64.99948653 -64.99948584 -64.99947453
-64.99947172 -64.99947022 -64.99946788 -64.99945455
-64.99945333 -64.99945316 -64.99945126 -64.99945111
-64.99945097 -64.99944462 -64.99944417 -64.99943894
-64.99943374 -64.99942809 -64.99942671 -64.99941875
-64.99941720 -64.99941705 -64.99940649 -64.99940489
-64.99939373 -64.99938935 -64.99938186 -64.99938023
-64.99937855 -64.99936945 -64.99936789 -64.99936765
-64.99935678 -64.99935633 -64.99935415 -64.99935114
-64.99933949 -64.99933824 -64.99933528 -64.99933501
-64.99933372 -64.99933337 -64.99932165 -64.99932121
-64.99932002 -64.99931928 -64.99931816 -64.99931517
-64.99931018 -64.99930767 -64.99930511 -64.99929978
-64.99929704 -64.99929615 -64.99929472 -64.99928856
-64.99928439 -64.99928366 -64.99927858 -64.99927604
-64.99926910 -64.99926768 -64.99926475 -64.99926213
-64.99926005 -64.99925359 -64.99924968 -64.99924861
-64.99924309 -64.99923781 -64.99923299 -64.99923052
-64.99922752 -64.99922434 -64.99921839 -64.99921270
-64.99921112 -64.99919772 -64.99918937 -64.99918621
-64.99918541 -64.99918200 -64.99917788 -64.99917658
-64.99917569 -64.99917480 -64.99917113 -64.99916864
-64.99915523 -64.99915287 -64.99914074 -64.99913991
-64.99913850 -64.99913770 -64.99913584 -64.99913529
-64.99913432 -64.99912979 -64.99912785 -64.99912485
-64.99911924 -64.99911873 -64.99911785 -64.99911652
-64.99911529 -64.99911001 -64.99910770 -64.99909932
-64.99909609 -64.99909554 -64.99909214 -64.99909081
-64.99908229 -64.99907987 -64.99906668 -64.99906535
-64.99905844 -64.99905486 -64.99905070 -64.99905026
-64.99904156 -64.99904048 -64.99903574 -64.99902537
-64.99902236 -64.99902181 -64.99901962 -64.99901846
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0.11636230 0.11636796 0.11637364 0.11638300
0.11639493 0.11640695 0.11641417 0.11642054
0.11643243 0.11646549 0.11648392 0.12063044
0.12064025 0.12065722 0.12067007 0.12067384
0.12069588 0.12070621 0.12072332 0.12302848
0.12304470 0.12305731 0.12306231 0.12307888
0.12308108 0.12308806 0.12310152 0.12311406
0.12312385 0.12312909 0.12315483 0.12333152
0.12334146 0.12335826 0.12337432 0.12339516
0.12342209 0.12343114 0.12344399 0.12345948
0.12347740 0.12349925 0.12351424 0.12360538
0.12361333 0.12362082 0.12363089 0.12367159
0.12367601 0.12369250 0.12369848 0.12370255
0.12371089 0.12373423 0.12375926 0.12581088
0.12583166 0.12585364 0.12586844 0.12588536
0.12590740 0.12592412 0.12592996 0.12594435
0.12594703 0.12595527 0.12597246 0.12597767
0.12598618 0.12600077 0.12600936 0.12602309
0.12603479 0.12604091 0.12605627 0.12606625
0.12607103 0.12608575 0.12608926 0.12609584
0.12612062 0.12612762 0.12614383 0.12614798
0.12616431 0.12617761 0.12618426 0.12618591
0.12619485 0.12619870 0.12621507 0.12623002
0.12623479 0.12624454 0.12624694 0.12627456
0.12627546 0.12628684 0.12629878 0.12631646
0.12632600 0.12635108 0.12636235 0.12774136
0.12775359 0.12775830 0.12777197 0.12777771
0.12778410 0.12779001 0.12779432 0.12780464
0.12780775 0.12782392 0.12783692 0.12784340
0.12785918 0.12786286 0.12786982 0.12787655
0.12788149 0.12789124 0.12790526 0.12790559
0.12791850 0.12793534 0.12796092 0.13023753
0.13025021 0.13025525 0.13027115 0.13027207
0.13027790 0.13029190 0.13030768 0.13030852
0.13032114 0.13033175 0.13033996 0.13034565
0.13036045 0.13036801 0.13037012 0.13038075
0.13038589 0.13039809 0.13039979 0.13041533
0.13041618 0.13042882 0.13043536 0.13062523
0.13063067 0.13064283 0.13065332 0.13065990
0.13069484 0.13378974 0.13382497 0.13382966
0.13384057 0.13385110 0.13385919 0.13388163
0.13389443 0.13390257 0.13392557 0.13393053
0.13394948 0.13397981 0.13401621 0.13402551
0.13404144 0.13405227 0.13405936 0.13406769
0.13408158 0.13409809 0.13411810 0.13412555
0.13413724 0.13481635 0.13483247 0.13486760
0.13486956 0.13491782 0.13493600 0.13550718
0.13552219 0.13552928 0.13555431 0.13556123
0.13556847 0.13557179 0.13559525 0.13560150
0.13561410 0.13562349 0.13563845 0.13585522
0.13587019 0.13587522 0.13588889 0.13590269
0.13590533 0.13591367 0.13592581 0.13593070
0.13593127 0.13593767 0.13594761 0.13596018
0.13597205 0.13597620 0.13597997 0.13599491
0.13600006 0.13601107 0.13602757 0.13602956
0.13604237 0.13605409 0.13606210 0.13982063
0.13984744 0.13986141 0.13986786 0.13987958
0.13988346 0.13990669 0.13993779 0.13995625
0.13997090 0.13998453 0.14000085 0.14222319
0.14226570 0.14226976 0.14227619 0.14231419
0.14233023 0.14235678 0.14236197 0.14242043
0.14242822 0.14244504 0.14245980 0.14248220
0.14248668 0.14249740 0.14251680 0.14252259
0.14253668 0.14254480 0.14254769 0.14255430
0.14255861 0.14256285 0.14257700 0.14259201
0.14261342 0.14262007 0.14263144 0.14263594
0.14264679 0.14265451 0.14267130 0.14268064
0.14268870 0.14269878 0.14270969 0.14271466
0.14271813 0.14272674 0.14275230 0.14278690
0.14280474 0.14281388 0.14281748 0.14285885
0.14287159 0.14287766 0.14291999 0.14474081
0.14477116 0.14477436 0.14478633 0.14480219
0.14481346 0.14481787 0.14482505 0.14484772
0.14484924 0.14487029 0.14487273 0.14487825
0.14488597 0.14490932 0.14491502 0.14493265
0.14494028 0.14494674 0.14495673 0.14498211
0.14499647 0.14501086 0.14502505 0.15093178
0.15095555 0.15096348 0.15097835 0.15098976
0.15099758 0.15100614 0.15101848 0.15102777
0.15104765 0.15105627 0.15107347 0.15539129
0.15543894 0.15546613 0.15548685 0.15552375
0.15553089 0.15555145 0.15557693 0.15557855
0.15557945 0.15559857 0.15561920 0.15562968
0.15564850 0.15566642 0.15568318 0.15568938
0.15569946 0.15571674 0.15572581 0.15573836
0.15574318 0.15575368 0.15575988 0.15577580
0.15578867 0.15580371 0.15580865 0.15581841
0.15583034 0.15583979 0.15584929 0.15585310
0.15585594 0.15586792 0.15587377 0.15588150
0.15589651 0.15590514 0.15592159 0.15592708
0.15593984 0.15595598 0.15596507 0.15597731
0.15598987 0.15600972 0.15603896 0.15605748
0.15607174 0.15609203 0.15610530 0.15612529
0.15615434 0.15616961 0.15619521 0.15620918
0.15622197 0.15626844 0.15628071 0.15693338
0.15696731 0.15697393 0.15698983 0.15699523
0.15700713 0.15701358 0.15702347 0.15702943
0.15703392 0.15704282 0.15706323 0.15706729
0.15707116 0.15707444 0.15709224 0.15709910
0.15711278 0.15712685 0.15714347 0.15716806
0.15719733 0.15722214 0.15722702 0.15894059
0.15895862 0.15898689 0.15899625 0.15906328
0.15908296 0.15909141 0.15910183 0.15913486
0.15914896 0.15917540 0.15919279 0.15920685
0.15921354 0.15923210 0.15929637 0.15930768
0.15931815 0.15932885 0.15936200 0.15938243
0.15940316 0.15941863 0.15945679 0.15951671
0.15953248 0.15953670 0.15954062 0.15955182
0.15956483 0.15958037 0.15959078 0.15959677
0.15960184 0.15961727 0.15963470 0.15964670
0.15966690 0.15967207 0.15967412 0.15969319
0.15969996 0.15972243 0.15974857 0.15979047
0.15984292 0.15987424 0.15991272 0.16562752
0.16567484 0.16567496 0.16571336 0.16571749
0.16572094 0.16575308 0.16576458 0.16579846
0.16584388 0.16585381 0.16591736 0.16616200
0.16616704 0.16618660 0.16620902 0.16622006
0.16623878 0.16626064 0.16628407 0.16629088
0.16630710 0.16632121 0.16632524 0.16634336
0.16635384 0.16637578 0.16640600 0.16643630
0.16645699 0.16649127 0.16652117 0.16661173
0.16662033 0.16664069 0.16671442 0.16927263
0.16927450 0.16930961 0.16932626 0.16934438
0.16936895 0.16938046 0.16939944 0.16942217
0.16943819 0.16944937 0.16945774 0.16946246
0.16948672 0.16950119 0.16950797 0.16951527
0.16952829 0.16956013 0.16956888 0.16958981
0.16959511 0.16962846 0.16965209 0.16971615
0.16972086 0.16973538 0.16975628 0.16975747
0.16976478 0.16978407 0.16980140 0.16982244
0.16983042 0.16983467 0.16985174 0.16986002
0.16987695 0.16988002 0.16989586 0.16990996
0.16993053 0.16993600 0.16994306 0.16996234
0.16996543 0.16997236 0.16999857 0.17000172
0.17001369 0.17003115 0.17004964 0.17006394
0.17007348 0.17007994 0.17010546 0.17012592
0.17014437 0.17017245 0.17020187 0.17026361
0.17028094 0.17033677 0.17034353 0.17038362
0.17045983 0.17046760 0.17065490 0.17073493
0.17078650 0.17102358 0.17116524 0.17642159
0.17647618 0.17650128 0.17655519 0.17659762
0.17662088 0.17665859 0.17675690 0.17680356
0.17687436 0.17696290 0.17711550 0.17899980
0.17907982 0.17909231 0.17911874 0.17916760
0.17919091 0.17926131 0.17929482 0.17933737
0.17935670 0.17937245 0.17943825 0.17945944
0.17947551 0.17951800 0.17955797 0.17965928
0.17968253 0.17978898 0.17980245 0.18000546
0.18005741 0.18024323 0.18045434 0.18260058
0.18263502 0.18265381 0.18267782 0.18268753
0.18270580 0.18273463 0.18276089 0.18277711
0.18282081 0.18284791 0.18290989 0.18293506
0.18298125 0.18301542 0.18303791 0.18309996
0.18320639 0.18329746 0.18340787 0.18343239
0.18362186 0.18383681 0.18389819 0.18426048
0.18426230 0.18428136 0.18430625 0.18432577
0.18434794 0.18438991 0.18439696 0.18442861
0.18444908 0.18448574 0.18452798 0.18457499
0.18463314 0.18470709 0.18479660 0.18486069
0.18491525 0.18511661 0.18526801 0.18545479
0.18558497 0.18590208 0.18613904 0.18830890
0.18833943 0.18839170 0.18847763 0.18853613
0.18864393 0.18865498 0.18900601 0.18903574
0.18920240 0.18932546 0.18942270 0.19041747
0.19053995 0.19058465 0.19066801 0.19071420
0.19077244 0.19079578 0.19096116 0.19103444
0.19120959 0.19133906 0.19135846 0.19161019
0.19186536 0.19195220 0.19236771 0.19476492
0.19480048 0.19486500 0.19489495 0.19490207
0.19497395 0.19499336 0.19501682 0.19506197
0.19509213 0.19512938 0.19516850 0.19522433
0.19524755 0.19529743 0.19546373 0.19547915
0.19560673 0.19562794 0.19567522 0.19577103
0.19586430 0.19600850 0.19614334 0.19625811
0.19640544 0.19645513 0.19670828 0.19694590
0.19733498 0.19759376 0.19764634 0.19769079
0.19772390 0.19778029 0.19786910 0.19789869
0.19796433 0.19804925 0.19822419 0.19823293
0.19849238 0.19859411 0.19862604 0.19900132
0.19917833 0.19928866 0.19935613 0.19960364
0.19975191 0.19992479 0.20011148 0.20049375
0.20069166 0.20079283 0.20120055 0.20129774
0.20157508 0.20200047 0.20245095 0.20298704
0.20352613 0.20488216 0.20542015 0.20546274
0.20676930 0.20872578 0.20883486 0.20895464
0.20896837 0.20908429 0.20917799 0.20927001
0.20943518 0.20959804 0.20985996 0.20993021
0.21010798 0.21019311 0.21089972 0.21134844
0.21173711 0.21340048 0.21398527 0.21440799
0.21537938 0.21676157 0.21743474 0.21843553
0.21939017 0.22125868 0.22221154 0.22513518
0.22674882 0.22745775 0.22895450 0.23305559
0.23450221 0.23814108 0.24163707 0.24969097
0.25870637 0.26790984 0.26890422 0.28040306
0.28401273 0.28883884 0.29125396 0.29804678
Fermi Energy [eV] : 8.110265
Lowest Eigenvalues of the unoccupied subspace spin 1
-----------------------------------------------------
Reached convergence in 1 iterations
0.20827479 0.20975518 0.21173826 0.21624884
0.22191809 0.22999023 0.23683041 0.24171321
0.25124667 0.25470521 0.25918569 0.26412809
0.26601652 0.26776997 0.26964623 0.27040383
0.27178538 0.27245363 0.27418160 0.27453032
0.27498670 0.27572051 0.27622827 0.27644222
0.27716863 0.27759845 0.27780395 0.27842966
0.27919206 0.27941924 0.27999057 0.28048628
0.28079456 0.28152645 0.28183641 0.28192843
0.28300510 0.28331105 0.28357276 0.28464225
0.28490907 0.28520799 0.28586117 0.28604807
0.28640551 0.28652878 0.28661670 0.28668751
0.28682360 0.28691941 0.28699546 0.28709560
0.28715891 0.28727787 0.28824874 0.28891608
0.29044119 0.29051627 0.29119974 0.29228093
0.29257867 0.29273998 0.29313348 0.29344987
0.29379442 0.29400886 0.29454553 0.29473134
0.29595171 0.29712833 0.29857460 0.29951027
0.29987304 0.30029336 0.30068724 0.30076400
0.30103937 0.30156089 0.30163462 0.30229592
0.30241090 0.30250264 0.30255682 0.30269026
0.30276370 0.30287122 0.30292539 0.30300556
0.30303152 0.30307870 0.30312562 0.30318734
0.30337129 0.30367345 0.30382486 0.30415739
0.30424879 0.30450222 0.30461772 0.30469122
0.30484779 0.30506164 0.30509526 0.30521771
0.30567954 0.30576488 0.30611134 0.30645949
0.30660279 0.30696187 0.30706710 0.30719933
0.30742818 0.30758921 0.30764525 0.30772222
0.30784118 0.30794063 0.30803537 0.30807320
0.30815160 0.30819921 0.30823589 0.30831808
0.30834486 0.30837234 0.30840772 0.30842717
0.30848390 0.30862732 0.30878598 0.30879339
0.30888438 0.30895885 0.30901195 0.30904866
0.30913759 0.30916247 0.30920220 0.30930243
0.30936994 0.30939124 0.30942099 0.30950081
0.30953016 0.30953180 0.30956110 0.30958688
0.30961547 0.30964439 0.30968209 0.30969994
0.31039609 0.31052866 0.31074871 0.31080518
0.31099550 0.31110313 0.31135481 0.31149344
0.31151771 0.31157584 0.31169799 0.31172530
0.31180029 0.31189464 0.31193146 0.31197029
0.31199388 0.31205017 0.31209064 0.31211743
0.31213361 0.31218218 0.31219975 0.31221591
0.31224751 0.31233987 0.31237652 0.31245969
0.31255170 0.31257608 0.31262452 0.31266659
0.31271152 0.31274193 0.31277062 0.31280359
0.31283128 0.31284244 0.31286308 0.31288235
0.31292700 0.31293787 0.31295190 0.31297601
0.31298655 0.31301620 0.31305539 0.31309185
0.31460736 0.31472052 0.31494375 0.31510892
0.31545351 0.31548081 0.31555390 0.31581350
0.31592919 0.31604697 0.31609199 0.31614135
0.31620076 0.31628327 0.31633590 0.31641619
0.31644442 0.31652783 0.31653547 0.31662128
0.31671729 0.31677514 0.31678050 0.31684670
0.31699202 0.31709382 0.31714093 0.31719282
0.31724638 0.31727766 0.31744088 0.31769771
0.31779299 0.31784539 0.31793633 0.31799456
0.31802944 0.31810763 0.31812556 0.31814803
0.31818735 0.31822524 0.31824004 0.31826208
0.31829882 0.31830334 0.31832466 0.31833167
0.31834058 0.31835963 0.31837233 0.31838408
0.31839169 0.31840348 0.31875793 0.31891111
0.31923659 0.31930730 0.31939654 0.31954944
0.31957738 0.31969615 0.32247914 0.32269013
0.32275762 0.32280497 0.32286160 0.32292133
0.32455882 0.32476602 0.32501865 0.32520954
0.32539817 0.32541413 0.32552696 0.32559489
0.32561764 0.32573603 0.32576798 0.32582611
0.32589375 0.32593216 0.32599681 0.32601531
0.32603688 0.32607051 0.32608399 0.32609592
0.32612759 0.32614232 0.32616033 0.32617923
0.32618928 0.32619569 0.32621064 0.32622086
0.32626108 0.32627700 0.32630110 0.32632881
0.32634313 0.32635901 0.32637277 0.32638907
0.32640789 0.32642335 0.32644539 0.32646639
0.32649369 0.32649890 0.32651509 0.32652732
0.32652977 0.32654007 0.32654259 0.32656392
0.32656830 0.32658251 0.32658759 0.32659757
0.32659814 0.32660576 0.32661234 0.32662230
0.32662512 0.32662903 0.32663576 0.32665043
0.32665221 0.32665670 0.32666189 0.32667312
0.32667541 0.32667986 0.32668990 0.32669611
0.32670697 0.32671367 0.32672234 0.32673399
0.32674892 0.32675764 0.32678191 0.32678907
0.32681924 0.32683155 0.32685559 0.32687588
0.32690884 0.32694571 0.32697826 0.32698328
0.32699343 0.32700352 0.32701710 0.32704731
0.32705939 0.32707404 0.32709245 0.32710322
0.32713571 0.32713924 0.32717742 0.32719250
0.32751456 0.32756247 0.32758504 0.32761488
0.32764392 0.32767162 0.32769400 0.32772328
0.32772612 0.32774769 0.32777007 0.32778450
0.32780008 0.32780668 0.32782211 0.32783118
0.32784399 0.32786547 0.32787362 0.32788457
0.32789479 0.32792000 0.32792781 0.32793712
0.32935746 0.32941947 0.32942751 0.34118615
0.34119941 0.34133677 0.34137397 0.34138203
0.34141430 0.34144928 0.34146541 0.34148248
0.34148527 0.34149151 0.34150740 0.34233353
0.34234861 0.34238631 0.34241011 0.34243876
0.34247990 0.34250206 0.34251000 0.34252246
0.34252975 0.34258243 0.34262841 0.34354843
0.34363106 0.34367140 0.34369854 0.34375154
0.34377721 0.34380977 0.34382796 0.34383688
0.34385976 0.34388684 0.34389741 0.34390793
0.34392571 0.34392792 0.34394507 0.34395581
0.34397700 0.34398322 0.34398909 0.34399272
0.34400545 0.34401776 0.34403654 0.34403908
0.34404051 0.34405374 0.34407952 0.34408345
0.34409704 0.34410297 0.34411897 0.34412686
0.34413066 0.34413659 0.34414717 0.34416055
0.34416480 0.34418067 0.34418399 0.34419334
0.34419720 0.34420694 0.34421053 0.34421654
0.34424858 0.34426976 0.34428745 0.34464064
0.34466225 0.34469947 0.34474079 0.34476625
0.34481906 0.34483544 0.34486799 0.34488549
0.34489763 0.34493180 0.34494197 0.34693230
0.34697635 0.34698360 0.34700880 0.34702570
0.34704144 0.34704501 0.34706273 0.34707392
0.34708641 0.34711003 0.34711772 0.34712806
0.34713629 0.34714251 0.34716247 0.34716651
0.34717369 0.34722888 0.34723779 0.34724254
0.34726378 0.34727904 0.34729661 0.35073833
0.35077428 0.35079928 0.35082744 0.35083754
0.35085943 0.35086745 0.35089308 0.35091230
0.35093766 0.35094358 0.35097200 0.35254551
0.35256811 0.35259879 0.35261970 0.35262973
0.35263587 0.35264271 0.35265704 0.35266331
0.35266501 0.35267167 0.35268260 0.35269112
0.35270703 0.35271514 0.35272385 0.35273435
0.35273637 0.35274059 0.35274894 0.35275400
0.35276780 0.35277784 0.35277986 0.35718015
0.35720555 0.35722373 0.35725939 0.35728009
0.35729325 0.35732182 0.35732412 0.35733216
0.35740065 0.35741548 0.35744273 0.35768925
0.35840761 0.35841469 0.35844128 0.35845325
0.35846520 0.35848636 0.35849343 0.35850860
0.35852258 0.35852542 0.35853700 0.35855673
0.35856151 0.35859251 0.35860672 0.35862928
0.35914614 0.35918867 0.35920806 0.35922532
0.35923176 0.35924058 0.35925946 0.35927099
0.35927622 0.35928272 0.35929029 0.35929225
0.35930448 0.35930734 0.35931175 0.35932039
0.35933215 0.35933471 0.35935255 0.35935623
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18.00757998 18.00761066 18.00762240 18.00764180
18.00766013 18.00767294 18.00769009 18.00769394
18.00770853 18.00772243 18.00772874 18.00773937
18.00776491 18.00778895 18.00781876 18.00782645
18.00785200 18.07721183 18.07722572 18.07724361
18.07724799 18.07725621 18.07728910 18.07730383
18.07732124 18.07732842 18.07734947 18.07736267
18.07737016 18.07738617 18.07738953 18.07739879
18.07742405 18.07743118 18.07744830 18.07749624
18.07750771 18.07752443 18.07753686 18.07756610
18.07758467 18.10409875 18.10411775 18.10412964
18.10415348 18.10417877 18.10418763 18.10420337
18.10422279 18.10422884 18.10424369 18.10427492
18.10428041 18.10429409 18.10430639 18.10432203
18.10433827 18.10435277 18.10437329 18.10438612
18.10439819 18.10440809 18.10442967 18.10443381
18.10447892 18.10787995 18.10788096 18.10793427
18.10795091 18.10806627 18.10808261 18.10809910
18.10810410 18.10813301 18.10813572 18.10816321
18.10819652 18.10824103 18.10824627 18.10825239
18.10828171 18.10830583 18.10832298 18.10832583
18.10834496 18.10848245 18.10850415 18.10852798
18.10852990 18.11336208 18.11339182 18.11342111
18.11343977 18.11344964 18.11345618 18.11350049
18.11352642 18.11353959 18.11358132 18.11358850
18.11360706 18.11363164 18.11367617 18.11368927
18.11371012 18.11372243 18.11373459 18.11374032
18.11376866 18.11380525 18.11381055 18.11382355
18.11385296 18.13835691 18.13839796 18.13840899
18.13843553 18.13846188 18.13851102 18.13852289
18.13852733 18.13854448 18.13859328 18.13859605
18.13861812 18.13866470 18.13868422 18.13871949
18.13875501 18.13876269 18.13878872 18.13880664
18.13882134 18.13882498 18.13888958 18.13890072
18.13892375 18.16158925 18.16160891 18.16163457
18.16166093 18.16168948 18.16170901 18.16172980
18.16174724 18.17703302 18.17708099 18.17710962
18.17711764 18.17713521 18.17714286 18.17715893
18.17716863 18.17718584 18.17719042 18.17720492
18.17722049 18.17723052 18.17724018 18.17724539
18.17725685 18.17726111 18.17727631 18.17728730
18.17729400 18.17730454 18.17730975 18.17731364
18.17732813 18.17734100 18.17735452 18.17735821
18.17736594 18.17737371 18.17738055 18.17740380
18.17741109 18.17742817 18.17743178 18.17744057
18.17745147 18.17746029 18.17746745 18.17747704
18.17750423 18.17752448 18.17752491 18.17753674
18.17755022 18.17758031 18.17758524 18.17759628
18.17764387 18.18326206 18.18326885 18.18328470
18.18328732 18.18332576 18.18334590 18.18336297
18.18339906 18.18341062 18.18344759 18.18346561
18.18347489 18.18349044 18.18351410 18.18353606
18.18354789 18.18355343 18.18356312 18.18357101
18.18358996 18.18359915 18.18361031 18.18362535
18.18364110 18.18364870 18.18367254 18.18367835
18.18369790 18.18370892 18.18371874 18.18373317
18.18374969 18.18375524 18.18376828 18.18377347
18.18379532 18.18380193 18.18382409 18.18383746
18.18385272 18.18387827 18.18390125 18.18393372
18.18395123 18.18397353 18.18399323 18.18402622
18.18403183 18.20790845 18.20795091 18.20796369
18.20798728 18.20801569 18.20806402 18.20807588
18.20807990 18.20809658 18.20814399 18.20814668
18.20817097 18.20821870 18.20823662 18.20827286
18.20830924 18.20831589 18.20834101 18.20835858
18.20837430 18.20837862 18.20844247 18.20845378
18.20847537 18.21085285 18.21086149 18.21090896
18.21094364 18.21094639 18.21098131 18.21550186
18.21552108 18.21553130 18.21555096 18.21555731
18.21557953 18.21559845 18.21560703 18.21561590
18.21563677 18.21566860 18.21569609 18.24462219
18.24464173 18.24465581 18.24466942 18.24468289
18.24469324 18.24470091 18.24472197 18.24473226
18.24474963 18.24475460 18.24476826 18.24478955
18.24479943 18.24480949 18.24481374 18.24482273
18.24483541 18.24485652 18.24486599 18.24487975
18.24488118 18.24491640 18.24494830 18.24833406
18.24835658 18.24838726 18.24839997 18.24840198
18.24842334 18.24845062 18.24845417 18.24846707
18.24847551 18.24848367 18.24852907 18.26851332
18.26852957 18.26857759 18.26860624 18.26865436
18.26870675 18.26877068 18.26879336 18.26883045
18.26888881 18.26889752 18.26893456 18.26899319
18.26908355 18.26909101 18.26909775 18.26912553
18.26916349 18.26920628 18.26920915 18.26932123
18.26936222 18.26937620 18.26938464 18.28485527
18.28486198 18.28488858 18.28489549 18.28490739
18.28492549 18.28493783 18.28495292 18.28495759
18.28496971 18.28498585 18.28500197 18.28501280
18.28502440 18.28503283 18.28504175 18.28505825
18.28507085 18.28508234 18.28510177 18.28511453
18.28513924 18.28516708 18.28519639 18.29505758
18.29509431 18.29511314 18.29512861 18.29515432
18.29515812 18.29518954 18.29522832 18.29523907
18.29527739 18.29529523 18.29529730 18.29533220
18.29537343 18.29539315 18.29541347 18.29542031
18.29542365 18.29544189 18.29546815 18.29550442
18.29550913 18.29551458 18.29554740 18.30074912
18.30075208 18.30077442 18.30077561 18.30081743
18.30083111 18.30084652 18.30087821 18.30090519
18.30093580 18.30095144 18.30096521 18.30097556
18.30099792 18.30102104 18.30103109 18.30103815
18.30104517 18.30105949 18.30107443 18.30108877
18.30109313 18.30110975 18.30112472 18.30113583
18.30115575 18.30117062 18.30118504 18.30120099
18.30120555 18.30121506 18.30124146 18.30124445
18.30125407 18.30126158 18.30128233 18.30129892
18.30131278 18.30132571 18.30134732 18.30136648
18.30139142 18.30142177 18.30144139 18.30146188
18.30147250 18.30151696 18.30152158 18.30378408
18.30380274 18.30381351 18.30383462 18.30385788
18.30386638 18.30389340 18.30390369 18.30391139
18.30393694 18.30395197 18.30397695 18.30398659
18.30399816 18.30401258 18.30404300 18.30406904
18.30408597 18.30410509 18.30413193 18.30413664
18.30415792 18.30417887 18.30419067 18.35000755
18.35004144 18.35006918 18.35008570 18.35009365
18.35011872 18.35013174 18.35014852 18.35016611
18.35017856 18.35018323 18.35019902 18.35020759
18.35021171 18.35023671 18.35025193 18.35026662
18.35028873 18.35030081 18.35033635 18.35034864
18.35036458 18.35038268 18.35041665 18.40373022
18.40375227 18.40376331 18.40378749 18.40381533
18.40382348 18.40384089 18.40385486 18.40386056
18.40387847 18.40390818 18.40391435 18.40392840
18.40394180 18.40395582 18.40397315 18.40398746
18.40400833 18.40401995 18.40403182 18.40404183
18.40406184 18.40406741 18.40411019 18.41672601
18.41673523 18.41675895 18.41676760 18.41677892
18.41679885 18.41680306 18.41682265 18.41683146
18.41684415 18.41685960 18.41687377 18.41688582
18.41689407 18.41690327 18.41691457 18.41692663
18.41693887 18.41695804 18.41697388 18.41698546
18.41701004 18.41703840 18.41706999 18.42006822
18.42011510 18.42014793 18.42015501 18.42017468
18.42018084 18.42020096 18.42020581 18.42022344
18.42022366 18.42024306 18.42025441 18.42027081
18.42027180 18.42028182 18.42028900 18.42030493
18.42031160 18.42032237 18.42032980 18.42033474
18.42034469 18.42034933 18.42036532 18.42038099
18.42038606 18.42039242 18.42039894 18.42041350
18.42041728 18.42043501 18.42044214 18.42046165
18.42046634 18.42047449 18.42048594 18.42049282
18.42049663 18.42051256 18.42053808 18.42055583
18.42055753 18.42056558 18.42058386 18.42060973
18.42062055 18.42062944 18.42067407 18.43591548
18.43593423 18.43594389 18.43596614 18.43597029
18.43599118 18.43601167 18.43601988 18.43602840
18.43604897 18.43608153 18.43610978 18.54277057
18.54280445 18.54282500 18.54284380 18.54287002
18.54288790 18.54289984 18.54293940 18.54298341
18.54299037 18.54301091 18.54306227 18.54498804
18.54500226 18.54504854 18.54507806 18.54512131
18.54517401 18.54523969 18.54525891 18.54529830
18.54535531 18.54536267 18.54540039 18.54545974
18.54554491 18.54555689 18.54556247 18.54559046
18.54562921 18.54566932 18.54567159 18.54578099
18.54582217 18.54583629 18.54584483 18.55749539
18.55753193 18.55759166 18.55761130 18.55768241
18.55773774 18.56244159 18.56245508 18.56245941
18.56248568 18.56250250 18.56252163 18.56253646
18.56254381 18.56255462 18.56257373 18.56260692
18.56261968 18.56263478 18.56264332 18.56265559
18.56266072 18.56266575 18.56269259 18.56270196
18.56272048 18.56274537 18.56277783 18.56278810
18.56280709 18.56324967 18.56326968 18.56329038
18.56333264 18.56335781 18.56338554 18.56339738
18.56341244 18.56344996 18.56346988 18.56347630
18.56350594 18.56353729 18.56354933 18.56356594
18.56359122 18.56361807 18.56364223 18.56367001
18.56367184 18.56373485 18.56378619 18.56380494
18.56381957 18.57066294 18.57068707 18.57072422
18.57075392 18.57076981 18.57079654 18.57081187
18.57084672 18.57085566 18.57087333 18.57088275
18.57091361 18.57093136 18.57095500 18.57098470
18.57100357 18.57101814 18.57103166 18.57104283
18.57106478 18.57108432 18.57111151 18.57113871
18.57114810 18.62473270 18.62475236 18.62477877
18.62480591 18.62483190 18.62485191 18.62487242
18.62488826 18.67269950 18.67277258 18.67279147
18.67283699 18.67285773 18.67291217 18.67293279
18.67304595 18.68365794 18.68371318 18.68375371
18.68382833 18.68386461 18.68387834 18.68393346
18.68398485 18.68401034 18.68410689 18.68414514
18.68421121 18.70014014 18.70021327 18.70024860
18.70033029 18.70048469 18.70049908 18.71602938
HOMO - LUMO gap [eV] : -2.442820
Calculation of EPR hyperfine coupling tensors only for LSD
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -289362.876039498252794
CELL| Volume [angstrom^3]: 19377.928902
CELL| Vector a [angstrom]: 26.851 0.000 0.000 |a| = 26.850697
CELL| Vector b [angstrom]: 0.002 26.861 0.000 |b| = 26.860675
CELL| Vector c [angstrom]: 0.005 0.003 26.868 |c| = 26.867973
CELL| Angle (b,c), alpha [degree]: 89.992764
CELL| Angle (a,c), beta [degree]: 89.989298
CELL| Angle (a,b), gamma [degree]: 89.996169
CELL| Numerically orthorhombic: NO
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 442824 cutoff [a.u.] 225.00
count for grid 2: 655768 cutoff [a.u.] 75.00
count for grid 3: 520064 cutoff [a.u.] 25.00
count for grid 4: 139728 cutoff [a.u.] 8.33
total gridlevel count : 1758384
PW_GRID| Information for grid number 157
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 144 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 225.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -180 179 Points: 360
PW_GRID| Bounds 2 -180 179 Points: 360
PW_GRID| Bounds 3 -180 179 Points: 360
PW_GRID| Volume element (a.u.^3) 0.2803E-02 Volume (a.u.^3) 130768.7478
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 324000.0 324000 324000
PW_GRID| G-Rays 900.0 900 900
PW_GRID| Real Space Points 324000.0 388800 259200
PW_GRID| Information for grid number 158
PW_GRID| Number of the reference grid 157
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 144 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 75.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -100 99 Points: 200
PW_GRID| Bounds 2 -100 99 Points: 200
PW_GRID| Bounds 3 -100 99 Points: 200
PW_GRID| Volume element (a.u.^3) 0.1635E-01 Volume (a.u.^3) 130768.7478
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 55555.6 55800 55400
PW_GRID| G-Rays 277.8 279 277
PW_GRID| Real Space Points 55555.6 80000 40000
PW_GRID| Information for grid number 159
PW_GRID| Number of the reference grid 157
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 25.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -60 59 Points: 120
PW_GRID| Bounds 2 -60 59 Points: 120
PW_GRID| Bounds 3 -60 59 Points: 120
PW_GRID| Volume element (a.u.^3) 0.7568E-01 Volume (a.u.^3) 130768.7478
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 12000.0 12120 11880
PW_GRID| G-Rays 100.0 101 99
PW_GRID| Real Space Points 12000.0 12000 12000
PW_GRID| Information for grid number 160
PW_GRID| Number of the reference grid 157
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 8.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -36 35 Points: 72
PW_GRID| Bounds 2 -36 35 Points: 72
PW_GRID| Bounds 3 -36 35 Points: 72
PW_GRID| Volume element (a.u.^3) 0.3504 Volume (a.u.^3) 130768.7478
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 2592.0 2736 2520
PW_GRID| G-Rays 36.0 38 35
PW_GRID| Real Space Points 2592.0 2592 2592
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 157
RS_GRID| Bounds 1 -180 179 Points: 360
RS_GRID| Bounds 2 -180 179 Points: 360
RS_GRID| Bounds 3 -180 179 Points: 360
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 25
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 25
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 25
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 140.0 140 140
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 110.0 110 110
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 110.0 110 110
RS_GRID| Information for grid number 158
RS_GRID| Bounds 1 -100 99 Points: 200
RS_GRID| Bounds 2 -100 99 Points: 200
RS_GRID| Bounds 3 -100 99 Points: 200
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 24
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 24
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 24
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 98.0 98 98
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 81.3 82 81
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 81.3 82 81
RS_GRID| Information for grid number 159
RS_GRID| Bounds 1 -60 59 Points: 120
RS_GRID| Bounds 2 -60 59 Points: 120
RS_GRID| Bounds 3 -60 59 Points: 120
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 160
RS_GRID| Bounds 1 -36 35 Points: 72
RS_GRID| Bounds 2 -36 35 Points: 72
RS_GRID| Bounds 3 -36 35 Points: 72
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Number of electrons: 14000
Number of occupied orbitals: 7000
Number of molecular orbitals: 7000
Number of orbital functions: 22000
Number of independent orbital functions: 22000
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 0
B(1) = 1.000000
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.80E-01 24.9 0.00015741 -289362.7195959393 -2.89E+05
2 OT DIIS 0.80E-01 13.2 0.00206474 -289362.4360965441 2.83E-01
3 OT DIIS 0.80E-01 13.1 0.00079748 -289362.8729751132 -4.37E-01
4 OT DIIS 0.80E-01 12.9 0.00138268 -289362.7818277815 9.11E-02
5 OT DIIS 0.80E-01 12.9 0.00166732 -289362.7322358505 4.96E-02
6 OT DIIS 0.80E-01 12.9 0.00087240 -289362.9417778857 -2.10E-01
7 OT DIIS 0.80E-01 13.0 0.00061791 -289362.9994805343 -5.77E-02
8 OT DIIS 0.80E-01 12.9 0.00068513 -289363.0085237924 -9.04E-03
9 OT DIIS 0.80E-01 12.9 0.00190027 -289362.7718896302 2.37E-01
10 OT DIIS 0.80E-01 12.9 0.00239472 -289362.5176911589 2.54E-01
11 OT DIIS 0.80E-01 12.9 0.00216015 -289362.6651906365 -1.47E-01
12 OT DIIS 0.80E-01 13.0 0.00245567 -289362.6159718493 4.92E-02
13 OT DIIS 0.80E-01 13.7 0.00423256 -289361.5473380166 1.07E+00
14 OT DIIS 0.80E-01 13.7 0.00770490 -289356.8786025954 4.67E+00
15 OT DIIS 0.80E-01 16.8 0.01432643 -289341.5955082180 1.53E+01
16 OT DIIS 0.80E-01 16.1 0.02053617 -289307.8343623077 3.38E+01
17 OT DIIS 0.80E-01 16.1 0.02014200 -289316.7825860232 -8.95E+00
18 OT DIIS 0.80E-01 16.1 0.03777363 -289222.4794267889 9.43E+01
19 OT DIIS 0.80E-01 16.1 0.06328358 -288953.2515904529 2.69E+02
20 OT DIIS 0.80E-01 16.2 0.10500728 -287648.6017544867 1.30E+03
21 OT DIIS 0.80E-01 16.0 0.13262119 -286460.0848039318 1.19E+03
22 OT DIIS 0.80E-01 16.1 0.12358926 -286977.8964786875 -5.18E+02
23 OT DIIS 0.80E-01 16.1 0.16608394 -284177.4642704608 2.80E+03
24 OT DIIS 0.80E-01 16.1 0.23194252 -279339.2451872876 4.84E+03
25 OT DIIS 0.80E-01 16.3 0.37763292 -264306.3834776381 1.50E+04
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