#Generated by Multiwfn
&GLOBAL
PROJECT SiO2
PRINT_LEVEL LOW
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&SUBSYS
&CELL
A 19.91200000 0.00000000 0.00000000
B 0.00000000 19.91200000 0.00000000
C 0.00000000 0.00000000 20.84400000
PERIODIC XYZ #Direction of applied PBC (geometry aspect)
&END CELL
&COORD
Si 11.45000000 11.45000000 10.42200000
O 11.15000000 10.47000000 11.66200000
Si 13.44000000 13.44000000 13.89600000
O 13.74000000 14.42000000 15.13600000
Si 10.95100000 13.93900000 12.15900000
O 11.93100000 13.63900000 13.39900000
Si 13.93900000 10.95100000 15.63300000
O 12.95900000 11.25100000 16.87300000
O 11.25100000 12.95900000 10.91900000
O 13.63900000 11.93100000 14.39300000
O 10.47000000 11.15000000 16.13000000
O 14.42000000 13.74000000 12.65600000
Si 11.45000000 11.45000000 17.37000000
O 11.15000000 10.47000000 18.61000000
Si 13.44000000 13.44000000 0.00000000
O 13.74000000 14.42000000 1.24000000
Si 10.95100000 13.93900000 19.10700000
O 11.93100000 13.63900000 20.34700000
Si 13.93900000 10.95100000 1.73700000
O 12.95900000 11.25100000 2.97700000
O 11.25100000 12.95900000 17.86700000
O 13.63900000 11.93100000 0.49700000
O 10.47000000 11.15000000 2.23400000
O 14.42000000 13.74000000 19.60400000
Si 11.45000000 11.45000000 3.47400000
O 11.15000000 10.47000000 4.71400000
Si 13.44000000 13.44000000 6.94800000
O 13.74000000 14.42000000 8.18800000
Si 10.95100000 13.93900000 5.21100000
O 11.93100000 13.63900000 6.45100000
Si 13.93900000 10.95100000 8.68500000
O 12.95900000 11.25100000 9.92500000
O 11.25100000 12.95900000 3.97100000
O 13.63900000 11.93100000 7.44500000
O 10.47000000 11.15000000 9.18200000
O 14.42000000 13.74000000 5.70800000
Si 11.45000000 16.42800000 10.42200000
O 11.15000000 15.44800000 11.66200000
Si 13.44000000 18.41800000 13.89600000
O 13.74000000 19.39800000 15.13600000
Si 10.95100000 18.91700000 12.15900000
O 11.93100000 18.61700000 13.39900000
Si 13.93900000 15.92900000 15.63300000
O 12.95900000 16.22900000 16.87300000
O 11.25100000 17.93700000 10.91900000
O 13.63900000 16.90900000 14.39300000
O 10.47000000 16.12800000 16.13000000
O 14.42000000 18.71800000 12.65600000
Si 11.45000000 16.42800000 17.37000000
O 11.15000000 15.44800000 18.61000000
Si 13.44000000 18.41800000 0.00000000
O 13.74000000 19.39800000 1.24000000
Si 10.95100000 18.91700000 19.10700000
O 11.93100000 18.61700000 20.34700000
Si 13.93900000 15.92900000 1.73700000
O 12.95900000 16.22900000 2.97700000
O 11.25100000 17.93700000 17.86700000
O 13.63900000 16.90900000 0.49700000
O 10.47000000 16.12800000 2.23400000
O 14.42000000 18.71800000 19.60400000
Si 11.45000000 16.42800000 3.47400000
O 11.15000000 15.44800000 4.71400000
Si 13.44000000 18.41800000 6.94800000
O 13.74000000 19.39800000 8.18800000
Si 10.95100000 18.91700000 5.21100000
O 11.93100000 18.61700000 6.45100000
Si 13.93900000 15.92900000 8.68500000
O 12.95900000 16.22900000 9.92500000
O 11.25100000 17.93700000 3.97100000
O 13.63900000 16.90900000 7.44500000
O 10.47000000 16.12800000 9.18200000
O 14.42000000 18.71800000 5.70800000
Si 11.45000000 1.49400000 10.42200000
O 11.15000000 0.51400000 11.66200000
Si 13.44000000 3.48400000 13.89600000
O 13.74000000 4.46400000 15.13600000
Si 10.95100000 3.98300000 12.15900000
O 11.93100000 3.68300000 13.39900000
Si 13.93900000 0.99500000 15.63300000
O 12.95900000 1.29500000 16.87300000
O 11.25100000 3.00300000 10.91900000
O 13.63900000 1.97500000 14.39300000
O 10.47000000 1.19400000 16.13000000
O 14.42000000 3.78400000 12.65600000
Si 11.45000000 1.49400000 17.37000000
O 11.15000000 0.51400000 18.61000000
Si 13.44000000 3.48400000 0.00000000
O 13.74000000 4.46400000 1.24000000
Si 10.95100000 3.98300000 19.10700000
O 11.93100000 3.68300000 20.34700000
Si 13.93900000 0.99500000 1.73700000
O 12.95900000 1.29500000 2.97700000
O 11.25100000 3.00300000 17.86700000
O 13.63900000 1.97500000 0.49700000
O 10.47000000 1.19400000 2.23400000
O 14.42000000 3.78400000 19.60400000
Si 11.45000000 1.49400000 3.47400000
O 11.15000000 0.51400000 4.71400000
Si 13.44000000 3.48400000 6.94800000
O 13.74000000 4.46400000 8.18800000
Si 10.95100000 3.98300000 5.21100000
O 11.93100000 3.68300000 6.45100000
Si 13.93900000 0.99500000 8.68500000
O 12.95900000 1.29500000 9.92500000
O 11.25100000 3.00300000 3.97100000
O 13.63900000 1.97500000 7.44500000
O 10.47000000 1.19400000 9.18200000
O 14.42000000 3.78400000 5.70800000
Si 11.45000000 6.47200000 10.42200000
O 11.15000000 5.49200000 11.66200000
Si 13.44000000 8.46200000 13.89600000
O 13.74000000 9.44200000 15.13600000
Si 10.95100000 8.96100000 12.15900000
O 11.93100000 8.66100000 13.39900000
Si 13.93900000 5.97300000 15.63300000
O 12.95900000 6.27300000 16.87300000
O 11.25100000 7.98100000 10.91900000
O 13.63900000 6.95300000 14.39300000
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O 14.42000000 8.76200000 12.65600000
Si 11.45000000 6.47200000 17.37000000
O 11.15000000 5.49200000 18.61000000
Si 13.44000000 8.46200000 0.00000000
O 13.74000000 9.44200000 1.24000000
Si 10.95100000 8.96100000 19.10700000
O 11.93100000 8.66100000 20.34700000
Si 13.93900000 5.97300000 1.73700000
O 12.95900000 6.27300000 2.97700000
O 11.25100000 7.98100000 17.86700000
O 13.63900000 6.95300000 0.49700000
O 10.47000000 6.17200000 2.23400000
O 14.42000000 8.76200000 19.60400000
Si 11.45000000 6.47200000 3.47400000
O 11.15000000 5.49200000 4.71400000
Si 13.44000000 8.46200000 6.94800000
O 13.74000000 9.44200000 8.18800000
Si 10.95100000 8.96100000 5.21100000
O 11.93100000 8.66100000 6.45100000
Si 13.93900000 5.97300000 8.68500000
O 12.95900000 6.27300000 9.92500000
O 11.25100000 7.98100000 3.97100000
O 13.63900000 6.95300000 7.44500000
O 10.47000000 6.17200000 9.18200000
O 14.42000000 8.76200000 5.70800000
Si 16.42800000 11.45000000 10.42200000
O 16.12800000 10.47000000 11.66200000
Si 18.41800000 13.44000000 13.89600000
O 18.71800000 14.42000000 15.13600000
Si 15.92900000 13.93900000 12.15900000
O 16.90900000 13.63900000 13.39900000
Si 18.91700000 10.95100000 15.63300000
O 17.93700000 11.25100000 16.87300000
O 16.22900000 12.95900000 10.91900000
O 18.61700000 11.93100000 14.39300000
O 15.44800000 11.15000000 16.13000000
O 19.39800000 13.74000000 12.65600000
Si 16.42800000 11.45000000 17.37000000
O 16.12800000 10.47000000 18.61000000
Si 18.41800000 13.44000000 0.00000000
O 18.71800000 14.42000000 1.24000000
Si 15.92900000 13.93900000 19.10700000
O 16.90900000 13.63900000 20.34700000
Si 18.91700000 10.95100000 1.73700000
O 17.93700000 11.25100000 2.97700000
O 16.22900000 12.95900000 17.86700000
O 18.61700000 11.93100000 0.49700000
O 15.44800000 11.15000000 2.23400000
O 19.39800000 13.74000000 19.60400000
Si 16.42800000 11.45000000 3.47400000
O 16.12800000 10.47000000 4.71400000
Si 18.41800000 13.44000000 6.94800000
O 18.71800000 14.42000000 8.18800000
Si 15.92900000 13.93900000 5.21100000
O 16.90900000 13.63900000 6.45100000
Si 18.91700000 10.95100000 8.68500000
O 17.93700000 11.25100000 9.92500000
O 16.22900000 12.95900000 3.97100000
O 18.61700000 11.93100000 7.44500000
O 15.44800000 11.15000000 9.18200000
O 19.39800000 13.74000000 5.70800000
Si 16.42800000 16.42800000 10.42200000
O 16.12800000 15.44800000 11.66200000
Si 18.41800000 18.41800000 13.89600000
O 18.71800000 19.39800000 15.13600000
Si 15.92900000 18.91700000 12.15900000
O 16.90900000 18.61700000 13.39900000
Si 18.91700000 15.92900000 15.63300000
O 17.93700000 16.22900000 16.87300000
O 16.22900000 17.93700000 10.91900000
O 18.61700000 16.90900000 14.39300000
O 15.44800000 16.12800000 16.13000000
O 19.39800000 18.71800000 12.65600000
Si 16.42800000 16.42800000 17.37000000
O 16.12800000 15.44800000 18.61000000
Si 18.41800000 18.41800000 0.00000000
O 18.71800000 19.39800000 1.24000000
Si 15.92900000 18.91700000 19.10700000
O 16.90900000 18.61700000 20.34700000
Si 18.91700000 15.92900000 1.73700000
O 17.93700000 16.22900000 2.97700000
O 16.22900000 17.93700000 17.86700000
O 18.61700000 16.90900000 0.49700000
O 15.44800000 16.12800000 2.23400000
O 19.39800000 18.71800000 19.60400000
Si 16.42800000 16.42800000 3.47400000
O 16.12800000 15.44800000 4.71400000
Si 18.41800000 18.41800000 6.94800000
O 18.71800000 19.39800000 8.18800000
Si 15.92900000 18.91700000 5.21100000
O 16.90900000 18.61700000 6.45100000
Si 18.91700000 15.92900000 8.68500000
O 17.93700000 16.22900000 9.92500000
O 16.22900000 17.93700000 3.97100000
O 18.61700000 16.90900000 7.44500000
O 15.44800000 16.12800000 9.18200000
O 19.39800000 18.71800000 5.70800000
Si 16.42800000 1.49400000 10.42200000
O 16.12800000 0.51400000 11.66200000
Si 18.41800000 3.48400000 13.89600000
O 18.71800000 4.46400000 15.13600000
Si 15.92900000 3.98300000 12.15900000
O 16.90900000 3.68300000 13.39900000
Si 18.91700000 0.99500000 15.63300000
O 17.93700000 1.29500000 16.87300000
O 16.22900000 3.00300000 10.91900000
O 18.61700000 1.97500000 14.39300000
O 15.44800000 1.19400000 16.13000000
O 19.39800000 3.78400000 12.65600000
Si 16.42800000 1.49400000 17.37000000
O 16.12800000 0.51400000 18.61000000
Si 18.41800000 3.48400000 0.00000000
O 18.71800000 4.46400000 1.24000000
Si 15.92900000 3.98300000 19.10700000
O 16.90900000 3.68300000 20.34700000
Si 18.91700000 0.99500000 1.73700000
O 17.93700000 1.29500000 2.97700000
O 16.22900000 3.00300000 17.86700000
O 18.61700000 1.97500000 0.49700000
O 15.44800000 1.19400000 2.23400000
O 19.39800000 3.78400000 19.60400000
Si 16.42800000 1.49400000 3.47400000
O 16.12800000 0.51400000 4.71400000
Si 18.41800000 3.48400000 6.94800000
O 18.71800000 4.46400000 8.18800000
Si 15.92900000 3.98300000 5.21100000
O 16.90900000 3.68300000 6.45100000
Si 18.91700000 0.99500000 8.68500000
O 17.93700000 1.29500000 9.92500000
O 16.22900000 3.00300000 3.97100000
O 18.61700000 1.97500000 7.44500000
O 15.44800000 1.19400000 9.18200000
O 19.39800000 3.78400000 5.70800000
Si 16.42800000 6.47200000 10.42200000
O 16.12800000 5.49200000 11.66200000
Si 18.41800000 8.46200000 13.89600000
O 18.71800000 9.44200000 15.13600000
Si 15.92900000 8.96100000 12.15900000
O 16.90900000 8.66100000 13.39900000
Si 18.91700000 5.97300000 15.63300000
O 17.93700000 6.27300000 16.87300000
O 16.22900000 7.98100000 10.91900000
O 18.61700000 6.95300000 14.39300000
O 15.44800000 6.17200000 16.13000000
O 19.39800000 8.76200000 12.65600000
Si 16.42800000 6.47200000 17.37000000
O 16.12800000 5.49200000 18.61000000
Si 18.41800000 8.46200000 0.00000000
O 18.71800000 9.44200000 1.24000000
Si 15.92900000 8.96100000 19.10700000
O 16.90900000 8.66100000 20.34700000
Si 18.91700000 5.97300000 1.73700000
O 17.93700000 6.27300000 2.97700000
O 16.22900000 7.98100000 17.86700000
O 18.61700000 6.95300000 0.49700000
O 15.44800000 6.17200000 2.23400000
O 19.39800000 8.76200000 19.60400000
Si 16.42800000 6.47200000 3.47400000
O 16.12800000 5.49200000 4.71400000
Si 18.41800000 8.46200000 6.94800000
O 18.71800000 9.44200000 8.18800000
Si 15.92900000 8.96100000 5.21100000
O 16.90900000 8.66100000 6.45100000
Si 18.91700000 5.97300000 8.68500000
O 17.93700000 6.27300000 9.92500000
O 16.22900000 7.98100000 3.97100000
O 18.61700000 6.95300000 7.44500000
O 15.44800000 6.17200000 9.18200000
O 19.39800000 8.76200000 5.70800000
Si 1.49400000 11.45000000 10.42200000
O 1.19400000 10.47000000 11.66200000
Si 3.48400000 13.44000000 13.89600000
O 3.78400000 14.42000000 15.13600000
Si 0.99500000 13.93900000 12.15900000
O 1.97500000 13.63900000 13.39900000
Si 3.98300000 10.95100000 15.63300000
O 3.00300000 11.25100000 16.87300000
O 1.29500000 12.95900000 10.91900000
O 3.68300000 11.93100000 14.39300000
O 0.51400000 11.15000000 16.13000000
O 4.46400000 13.74000000 12.65600000
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O 1.19400000 10.47000000 18.61000000
Si 3.48400000 13.44000000 0.00000000
O 3.78400000 14.42000000 1.24000000
Si 0.99500000 13.93900000 19.10700000
O 1.97500000 13.63900000 20.34700000
Si 3.98300000 10.95100000 1.73700000
O 3.00300000 11.25100000 2.97700000
O 1.29500000 12.95900000 17.86700000
O 3.68300000 11.93100000 0.49700000
O 0.51400000 11.15000000 2.23400000
O 4.46400000 13.74000000 19.60400000
Si 1.49400000 11.45000000 3.47400000
O 1.19400000 10.47000000 4.71400000
Si 3.48400000 13.44000000 6.94800000
O 3.78400000 14.42000000 8.18800000
Si 0.99500000 13.93900000 5.21100000
O 1.97500000 13.63900000 6.45100000
Si 3.98300000 10.95100000 8.68500000
O 3.00300000 11.25100000 9.92500000
O 1.29500000 12.95900000 3.97100000
O 3.68300000 11.93100000 7.44500000
O 0.51400000 11.15000000 9.18200000
O 4.46400000 13.74000000 5.70800000
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O 1.19400000 15.44800000 11.66200000
Si 3.48400000 18.41800000 13.89600000
O 3.78400000 19.39800000 15.13600000
Si 0.99500000 18.91700000 12.15900000
O 1.97500000 18.61700000 13.39900000
Si 3.98300000 15.92900000 15.63300000
O 3.00300000 16.22900000 16.87300000
O 1.29500000 17.93700000 10.91900000
O 3.68300000 16.90900000 14.39300000
O 0.51400000 16.12800000 16.13000000
O 4.46400000 18.71800000 12.65600000
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O 1.19400000 15.44800000 18.61000000
Si 3.48400000 18.41800000 0.00000000
O 3.78400000 19.39800000 1.24000000
Si 0.99500000 18.91700000 19.10700000
O 1.97500000 18.61700000 20.34700000
Si 3.98300000 15.92900000 1.73700000
O 3.00300000 16.22900000 2.97700000
O 1.29500000 17.93700000 17.86700000
O 3.68300000 16.90900000 0.49700000
O 0.51400000 16.12800000 2.23400000
O 4.46400000 18.71800000 19.60400000
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O 1.19400000 15.44800000 4.71400000
Si 3.48400000 18.41800000 6.94800000
O 3.78400000 19.39800000 8.18800000
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O 1.97500000 18.61700000 6.45100000
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O 3.00300000 16.22900000 9.92500000
O 1.29500000 17.93700000 3.97100000
O 3.68300000 16.90900000 7.44500000
O 0.51400000 16.12800000 9.18200000
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O 1.19400000 0.51400000 11.66200000
Si 3.48400000 3.48400000 13.89600000
O 3.78400000 4.46400000 15.13600000
Si 0.99500000 3.98300000 12.15900000
O 1.97500000 3.68300000 13.39900000
Si 3.98300000 0.99500000 15.63300000
O 3.00300000 1.29500000 16.87300000
O 1.29500000 3.00300000 10.91900000
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O 4.46400000 3.78400000 12.65600000
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O 1.19400000 0.51400000 18.61000000
Si 3.48400000 3.48400000 0.00000000
O 3.78400000 4.46400000 1.24000000
Si 0.99500000 3.98300000 19.10700000
O 1.97500000 3.68300000 20.34700000
Si 3.98300000 0.99500000 1.73700000
O 3.00300000 1.29500000 2.97700000
O 1.29500000 3.00300000 17.86700000
O 3.68300000 1.97500000 0.49700000
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O 4.46400000 3.78400000 19.60400000
Si 1.49400000 1.49400000 3.47400000
O 1.19400000 0.51400000 4.71400000
Si 3.48400000 3.48400000 6.94800000
O 3.78400000 4.46400000 8.18800000
Si 0.99500000 3.98300000 5.21100000
O 1.97500000 3.68300000 6.45100000
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O 3.00300000 1.29500000 9.92500000
O 1.29500000 3.00300000 3.97100000
O 3.68300000 1.97500000 7.44500000
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O 4.46400000 3.78400000 5.70800000
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O 1.19400000 5.49200000 11.66200000
Si 3.48400000 8.46200000 13.89600000
O 3.78400000 9.44200000 15.13600000
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O 1.97500000 8.66100000 13.39900000
Si 3.98300000 5.97300000 15.63300000
O 3.00300000 6.27300000 16.87300000
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O 4.46400000 8.76200000 12.65600000
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O 1.19400000 5.49200000 18.61000000
Si 3.48400000 8.46200000 0.00000000
O 3.78400000 9.44200000 1.24000000
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O 1.97500000 8.66100000 20.34700000
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O 1.19400000 5.49200000 4.71400000
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O 6.17200000 10.47000000 11.66200000
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O 8.76200000 14.42000000 15.13600000
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O 6.95300000 13.63900000 13.39900000
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O 6.27300000 12.95900000 10.91900000
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O 6.17200000 10.47000000 18.61000000
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O 6.95300000 13.63900000 20.34700000
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O 5.49200000 11.15000000 2.23400000
O 9.44200000 13.74000000 19.60400000
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O 6.17200000 10.47000000 4.71400000
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O 8.76200000 14.42000000 8.18800000
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O 6.95300000 13.63900000 6.45100000
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O 6.27300000 12.95900000 3.97100000
O 8.66100000 11.93100000 7.44500000
O 5.49200000 11.15000000 9.18200000
O 9.44200000 13.74000000 5.70800000
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O 6.17200000 15.44800000 11.66200000
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O 8.76200000 19.39800000 15.13600000
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O 6.95300000 18.61700000 13.39900000
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O 9.44200000 18.71800000 12.65600000
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O 8.76200000 19.39800000 1.24000000
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O 6.95300000 18.61700000 20.34700000
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O 7.98100000 16.22900000 2.97700000
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O 8.66100000 16.90900000 0.49700000
O 5.49200000 16.12800000 2.23400000
O 9.44200000 18.71800000 19.60400000
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O 6.17200000 15.44800000 4.71400000
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O 8.76200000 19.39800000 8.18800000
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O 6.95300000 18.61700000 6.45100000
Si 8.96100000 15.92900000 8.68500000
O 7.98100000 16.22900000 9.92500000
O 6.27300000 17.93700000 3.97100000
O 8.66100000 16.90900000 7.44500000
O 5.49200000 16.12800000 9.18200000
O 9.44200000 18.71800000 5.70800000
Si 6.47200000 1.49400000 10.42200000
O 6.17200000 0.51400000 11.66200000
Si 8.46200000 3.48400000 13.89600000
O 8.76200000 4.46400000 15.13600000
Si 5.97300000 3.98300000 12.15900000
O 6.95300000 3.68300000 13.39900000
Si 8.96100000 0.99500000 15.63300000
O 7.98100000 1.29500000 16.87300000
O 6.27300000 3.00300000 10.91900000
O 8.66100000 1.97500000 14.39300000
O 5.49200000 1.19400000 16.13000000
O 9.44200000 3.78400000 12.65600000
Si 6.47200000 1.49400000 17.37000000
O 6.17200000 0.51400000 18.61000000
Si 8.46200000 3.48400000 0.00000000
O 8.76200000 4.46400000 1.24000000
Si 5.97300000 3.98300000 19.10700000
O 6.95300000 3.68300000 20.34700000
Si 8.96100000 0.99500000 1.73700000
O 7.98100000 1.29500000 2.97700000
O 6.27300000 3.00300000 17.86700000
O 8.66100000 1.97500000 0.49700000
O 5.49200000 1.19400000 2.23400000
O 9.44200000 3.78400000 19.60400000
Si 6.47200000 1.49400000 3.47400000
O 6.17200000 0.51400000 4.71400000
Si 8.46200000 3.48400000 6.94800000
O 8.76200000 4.46400000 8.18800000
Si 5.97300000 3.98300000 5.21100000
O 6.95300000 3.68300000 6.45100000
Si 8.96100000 0.99500000 8.68500000
O 7.98100000 1.29500000 9.92500000
O 6.27300000 3.00300000 3.97100000
O 8.66100000 1.97500000 7.44500000
O 5.49200000 1.19400000 9.18200000
O 9.44200000 3.78400000 5.70800000
Si 6.47200000 6.47200000 10.42200000
O 6.17200000 5.49200000 11.66200000
Si 8.46200000 8.46200000 13.89600000
O 8.76200000 9.44200000 15.13600000
Si 5.97300000 8.96100000 12.15900000
O 6.95300000 8.66100000 13.39900000
Si 8.96100000 5.97300000 15.63300000
O 7.98100000 6.27300000 16.87300000
O 6.27300000 7.98100000 10.91900000
O 8.66100000 6.95300000 14.39300000
O 5.49200000 6.17200000 16.13000000
O 9.44200000 8.76200000 12.65600000
Si 6.47200000 6.47200000 17.37000000
O 6.17200000 5.49200000 18.61000000
Si 8.46200000 8.46200000 0.00000000
O 8.76200000 9.44200000 1.24000000
Si 5.97300000 8.96100000 19.10700000
O 6.95300000 8.66100000 20.34700000
Si 8.96100000 5.97300000 1.73700000
O 7.98100000 6.27300000 2.97700000
O 6.27300000 7.98100000 17.86700000
O 8.66100000 6.95300000 0.49700000
O 5.49200000 6.17200000 2.23400000
O 9.44200000 8.76200000 19.60400000
Si 6.47200000 6.47200000 3.47400000
O 6.17200000 5.49200000 4.71400000
Si 8.46200000 8.46200000 6.94800000
O 8.76200000 9.44200000 8.18800000
Si 5.97300000 8.96100000 5.21100000
O 6.95300000 8.66100000 6.45100000
Si 8.96100000 5.97300000 8.68500000
O 7.98100000 6.27300000 9.92500000
O 6.27300000 7.98100000 3.97100000
O 8.66100000 6.95300000 7.44500000
O 5.49200000 6.17200000 9.18200000
O 9.44200000 8.76200000 5.70800000
&END COORD
&KIND Si
ELEMENT Si
BASIS_SET TZV2P-MOLOPT-GTH-q4
POTENTIAL GTH-PBE
&END KIND
&KIND O
ELEMENT O
BASIS_SET TZV2P-MOLOPT-GTH-q6
POTENTIAL GTH-PBE
&END KIND
&END SUBSYS
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME POTENTIAL
# WFN_RESTART_FILE_NAME SiO2-RESTART.wfn
CHARGE 0 #Net charge
MULTIPLICITY 1 #Spin multiplicity
&QS
EPS_DEFAULT 1.0E-11 #Set all EPS_xxx to values such that the energy will be correct up to this value
&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 350
REL_CUTOFF 50
NGRIDS 5 #The number of multigrids to use. 5 is optimal for MOLOPT-GTH basis sets
&END MGRID
&SCF
MAX_SCF 25 #Maximum number of steps of inner SCF
EPS_SCF 5.0E-06 #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_KINETIC #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 5.0E-06 #Convergence threshold of outer SCF
&END OUTER_SCF
&END SCF
&END DFT
&END FORCE_EVAL
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