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QuAcK/input/molecule
2020-03-30 17:50:07 +02:00

6 lines
127 B
Plaintext

# nAt nEla nElb nCore nRyd
2 1 1 0 0
# Znuc x y z
H 0.0 0.0 0.0
H 0.0 0.0 1.4