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https://github.com/pfloos/quack
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10 lines
303 B
Plaintext
10 lines
303 B
Plaintext
# nAt nEla nElb nCore nRyd
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6 16 15 0 0
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# Znuc x y z
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C 0.00000000 0.00000000 -2.58417104
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N 0.00000000 0.00000000 0.08692471
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O 0.00000000 -2.06715629 1.15098225
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O 0.00000000 2.06715629 1.15098225
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H 0.00000000 1.81656349 -3.48616378
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H 0.00000000 -1.81656349 -3.48616378
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