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orig_idx int64 0 506 | positions sequencelengths 1 35 | atomic_numbers sequencelengths 1 35 | natoms int64 1 35 | tags sequencelengths 1 35 | fixed sequencelengths 1 35 | cell sequencelengths 1 1 | pbc sequencelengths 1 1 | y float64 1.66 1.6k |
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