A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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Coordinates from ORCA-job cmmd |
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O 1.08567503629188 0.00046999979347 0.09757000110407 |
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C 2.24899995571885 0.00047000041305 0.09756999779185 |
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O 3.41232500798927 0.00046999979347 0.09757000110407
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