NOMAD Chemical Formulas and Calculation IDs

all-formula.csv contains two columns: calc_id (Calculation ID) and formula (Chemical Formula). These were restricted to VASP DFT calculations, and do not include noble gases nor radioactive elements. Some calculation IDs have missing chemical formulas. The list has also been filtered down to unique (non-reduced) chemical formulas in unique-formula.csv along with the calc_id-s for each unique formula. No structural information is included directly in this data. REALLY, what you're probably interested most in is unique-reduced-formula.csv. because it is the most curated and is directly usable with e.g. pymatgen. What this contains is three columns: calc_id, reduced_formula, and factor which correspond to the Calculation ID, the reduced formula (e.g. Si2O4 --> SiO2), and the factor (e.g. for Si2O4 --> SiO2 the factor is 2). The formulas were first parsed via pymatgen.core.Composition class. Going from all-formula.csv to unique-formula.csv to unique-reduced-formula.csv gives 11680557 --> 764431 --> 695612 rows.