mirror of
https://github.com/pfloos/quack
synced 2024-11-09 15:43:56 +01:00
14 lines
557 B
Plaintext
14 lines
557 B
Plaintext
# nAt nEla nElb nCore nRyd
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10 15 15 0 0
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# Znuc x y z
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C 1.14656244 0.00000000 0.75468820
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C -1.14656244 0.00000000 -0.75468820
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C 3.48132647 0.00000000 -0.22482805
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C -3.48132647 0.00000000 0.22482805
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H 0.90770978 0.00000000 2.78883925
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H -0.90770978 0.00000000 -2.78883925
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H 3.77525814 0.00000000 -2.24895470
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H -3.77525814 0.00000000 2.24895470
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H 5.13664967 0.00000000 0.96861890
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H -5.13664967 0.00000000 -0.96861890
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