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orig_idx int64 0 106k | positions sequencelengths 1 444 | atomic_numbers sequencelengths 1 444 | natoms int64 1 444 | tags sequencelengths 1 444 | fixed sequencelengths 1 444 | cell sequencelengths 1 1 | pbc sequencelengths 1 1 | y float64 -4.59 2.5 |
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