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https://github.com/pfloos/quack
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11 lines
335 B
Plaintext
11 lines
335 B
Plaintext
# nAt nEla nElb nCore nRyd
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3 5 5 0 0
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# Znuc x y z
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O 0.0 0.0 0.226200217
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H 0.0 1.43921542 -0.904422923
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H 0.0 -1.43921542 -0.904422923
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O 0. 0. -0.13209669
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H 0. 1.43152878 0.97970006
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H 0. -1.43152878 0.97970006
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