NOMAD Chemical Formulas and Calculation IDs

<i>all-formula.csv</i> contains two columns: <i>calc_id</i> (Calculation ID) and <i>formula</i> (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 <i>unique-formula.csv</i> along with the <i>calc_id</i>-s for each unique formula. No structural information is included directly in this data. REALLY, what you're probably interested most in is <i>unique-reduced-formula.csv</i>. because it is the most curated and is directly usable with e.g. <i>pymatgen</i>. What this contains is three columns: <i>calc_id</i>, <i>reduced_formula</i>, and <i>factor</i> which correspond to the Calculation ID, the reduced formula (e.g. Si2O4 --&gt; SiO2), and the factor (e.g. for Si2O4 --&gt; SiO2 the factor is 2). The formulas were first parsed via <i>pymatgen.core.Composition</i> class. Going from <i>all-formula.csv</i> to <i>unique-formula.csv</i> to <i>unique-reduced-formula.csv</i> gives 11680557 --&gt; 764431 --&gt; 695612 rows.<br>Finally, <i>bad-formula.csv</i> just contains the formulas that were skipped during processing (i.e. couldn't be processed with <i>pymatgen.core.Composition</i> for various reasons, 15 in total).<br><br>The data was downloaded on 2022-03-07. See the links below (esp. <i>nomad-examples</i> GitHub repository) for details on the data download and filtering process.