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quack/input/molecule
2020-06-06 08:48:04 +02:00

8 lines
208 B
Plaintext

# nAt nEla nElb nCore nRyd
2 7 7 0 0
# Znuc x y z
N 0. 0. 0.
N 0. 0. 2.0749193
N 0. 0. -1.04008632
N 0. 0. +1.04008632