Some datasets prepared, reported, and shared
- compSC: dataset of 587 atomic structures for which 584 values of λ and 567 values of ωlog, two parameters related to phonon-mediated superconductivity, curated and used in Phys. Rev. Materials 7, 054805 (2023).
- MgSi: dataset of 358 low-energy atomic structures predicted for 13 Mg-Si binary compounds. Files are given in CIF format and named as struct-i-p.cif where i is the index of the structures at 0 GPa (1 for lowest energy, and higher i for higher energy), and p is the pressure in GPa. Originally published in Phys. Rev. Materials 2, 023803 (2018) & contributed to Materials Project (see here for more information).
- SnS: dataset of 369 low-energy atomic structures predicted for SnS3, Sn2S5, SnS2, Sn2S3, SnS, Sn3S2, Sn2S, Sn5S2, and Sn3S. Originally published in J. Phys. Chem. C 122, 17067 (2018).
- hoip_dft: dataset of 1,346 low-energy atomic structures predicted for 192 hybrid organic-inorganic perovskites ABX3. Details & data reported in Sci. Data 4, 170057 (2017). Alaso available here.
- polymer_dft: dataset of 1,073 polymer (crystal) atomic structures and various properties computed using DFT. Details & data reported in Sci. Data 3, 160012 (2016). Also available here.