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https://github.com/pfloos/quack
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12 lines
376 B
Plaintext
12 lines
376 B
Plaintext
# nAt nEla nElb nCore nRyd
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8 12 12 0 0
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# Znuc x y z
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C 0.00000000 0.00000000 0.80488833
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N 0.00000000 2.19423463 -0.33580561
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N 0.00000000 -2.19423463 -0.33580561
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H 0.00000000 0.00000000 2.84436959
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H 0.00000000 2.36978315 -2.23371976
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H 0.00000000 -2.36978315 -2.23371976
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H 0.00000000 3.79412648 0.69399206
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H 0.00000000 -3.79412648 0.69399206
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