The mp20bat train shard held 2 triplets whose cell has 1 atom: Zn (saddle ms_id 102328306) and Ca (saddle ms_id 102369781). In a one-atom cell, the force on the atom is zero by symmetry, and R, S, and P differ only by a rigid translation. These triplets hold no reaction and no saddle.
This commit removes their 6 rows from mp20bat/train/mp20bat_train_0000.aselmdb and their 2 rows from metadata/triplets.parquet. In this shard, the row ids after the removed rows shift down by 3 or 6, and reactant_row_id in metadata/triplets.parquet follows. metadata/removed_duplicates.parquet lists the 2 saddles with reason one_atom. README.md and DATASHEET.md give the new counts: 33,877,255 triplets and 101,631,765 structures. scripts/dedup/README.md names the new reason.
Copy the docs, metadata, and scripts from branch v2-dedup at 77d73afd1b8274ba2af7d24fcb79a8de7c2612b5, and delete the files that v2-dedup does not have. After this commit, the tree of main equals the tree of v2-dedup at 77d73afd1b8274ba2af7d24fcb79a8de7c2612b5.
