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quack/examples/molecule.H2PS
2020-10-13 21:10:49 +02:00

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# nAt nEla nElb nCore nRyd
4 17 16 0 0
# Znuc x y z
P 0.00000000 1.81994516 -0.10769248
S 0.00000000 -1.93707861 0.02086846
H 2.03762554 2.75934101 1.32385757
H -2.03762554 2.75934101 1.32385757