High-throughput Computation and Evaluation of Raman Spectra

This repository contains the data record for the research project "High-throughput Computation and Evaluation of Raman Spectra" by Qiaohao Liang, Shyam Dwaraknath, and Kristin A. Persson done at Lawrence Berkeley National Laboratory. <br>The computational data is stored in a lightweight data-interchange format, and the JSON document can be downloaded directly. The nested key/value pairs can be navigated using Table 1 and 2 from the original paper. The document includes the original structure data from the Materials Project, normal modes information, tensors, and calculated intensities. <br>The experimental data extracted from the RRUFF database is provided in a separate JSON document with nested structure as shown in Table 3. This data is included for increased transparency and reproduction of the benchmarking results. The file includes mineral type, peak locations, intensity values, RRUFF_id, and matched Materials Project IDs. To ensure identical structures, each mineral is matched to a compound from the Materials Project by fitting CIF files using pymatgen tools or manually referencing to mineralogy data. All CIF files used are also included.