Preparing VASP input file
Only the POSCAR is prepared as in
the example below for the alpha-quartz bulk structure:
O 6 Si 6
1.000000000 4.913400
0.000000 0.000000
-2.456700 4.255129
0.000000 0.000000
0.000000 5.405200 O
Si 6
6 Cartesian 1.37599767
1.14080014 4.24578460
#O 0.78073926
3.63388035 4.76288207
#O -1.08070233 3.11432908
2.96114873 #O 0.29996307
1.76204901 1.15941540
#O 2.75666307
2.49308021 0.64231793
#O 3.23743926
0.62124887 2.44405127
#O 2.30865926
0.00000000 3.60346667
#Si 1.30237037
2.25577165 0.00000000
#Si -1.15432963 1.99935757
1.80173333 #Si 1.30237037
2.25577165 5.40520000
#Si -0.14804074 4.25512922
3.60346667 #Si 3.75907037
1.99935757 1.80173333
#Si
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