4
1
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quack/examples/molecule.LiH
2020-01-28 09:00:11 +01:00

6 lines
155 B
Plaintext

# nAt nEla nElb nCore nRyd
2 2 2 0 0
# Znuc x y z
Li 0. 0. 0.
H 0. 0. 3