Duplicated from ManasSharma07/mlip-playground
bfb2828
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5 Methane molecule C 0.0 0.0 0.0 H 0.63 0.63 0.63 H -0.63 -0.63 0.63 H -0.63 0.63 -0.63 H 0.63 -0.63 -0.63
