The OQMD is a database of DFT calculated thermodynamic and structural properties of one million materials, created in Chris Wolverton's group at Northwestern University.

The OQMD v1.2 dataset for CGNN is downloadable from this link, which contains 561,888 materials. Its format is described in here. The original data is available at the OQMD website.

Data obtained from computational DFT calculations on Orthorhombic MnSeO3 is provided. Available data include crystal structure, bandgap energy, stability, density of states, and calculation input/output files. This structure was obtained from ICSD (Collection code = 495)

Data obtained from computational DFT calculations on Tetragonal EuCd2P2 is provided. Available data include crystal structure, bandgap energy, stability, density of states, and calculation input/output files.

The presence of lone pair (LP) electrons is strongly associated with the disruption of lattice heat transport, which is a critical component of strategies to achieve efficient thermoelectric energy conversion. By exploiting an empirical relationship between lattice thermal conductivity, κL, and the bond angles of pnictogen group LP cation coordination environments, we develop an inverse design strategy based on a materials database screening to identify chalcogenide materials with ultralow κL for thermoelectrics. Screening the ∼635 000 real and hypothetical inorganic crystals of the Open Quantum Materials Database based on the constituent elements, nominal electron counting, LP cation coordination environment, and synthesizability, we identify 189 compounds expected to exhibit ultralow κL. As a validation, we explicitly compute the lattice dynamical properties of two of the compounds (Cu2AgBiPbS4 and MnTl2As2S5) using first-principles calculations and successfully find both achieve ultralow κL values at room temperature of ∼0.3–0.4 W/(m·K) corresponding to the amorphous limit. Our data-driven approach provides promising candidates for thermoelectric materials and opens new avenues for the design of phononic properties of materials.

ABO3 perovskites are oxide materials that are used for a variety of applications such as solid oxide fuel cells, piezo-, ferro-electricity and water splitting. Due to their remarkable stability with respect to cation substitution, new compounds for such applications potentially await discovery. In this work, we present an exhaustive dataset of formation energies of 5,329 cubic and distorted perovskites that were calculated using first-principles density functional theory. In addition to formation energies, several additional properties such as oxidation states, band gap, oxygen vacancy formation energy, and thermodynamic stability with respect to all phases in the Open Quantum Materials Database are also made publicly available. This large dataset for this ubiquitous crystal structure type contains 395 perovskites that are predicted to be thermodynamically stable, of which many have not yet been experimentally reported, and therefore represent theoretical predictions. The dataset thus opens avenues for future use, including materials discovery in many research-active areas.

Data obtained from computational DFT calculations on Monoclinic O is provided. Available data include crystal structure, bandgap energy, stability, density of states, and calculation input/output files. This structure was obtained from ICSD (Collection code = 156481)

Data obtained from computational DFT calculations on Hexagonal GdI2 is provided. Available data include crystal structure, bandgap energy, stability, density of states, and calculation input/output files.

This composition appears in the H-N-Rb region of phase space. It's relative stability is shown in the H-N-Rb phase diagram (left). The relative stability of all other phases at this composition (and the combination of other stable phases, if no compound at this composition is stable) is shown in the relative stability plot (right)

Data obtained from computational DFT calculations on Cubic C is provided. Available data include crystal structure, bandgap energy, stability, density of states, and calculation input/output files. This structure was obtained from ICSD (Collection code = 185973)

Data obtained from computational DFT calculations on Cubic C is provided. Available data include crystal structure, bandgap energy, stability, density of states, and calculation input/output files. This structure was obtained from ICSD (Collection code = 168170)

Data obtained from computational DFT calculations on Cubic CaN is provided. Available data include crystal structure, bandgap energy, stability, density of states, and calculation input/output files. This structure was obtained from ICSD (Collection code = 681703)

Data obtained from computational DFT calculations on Hexagonal P is provided. Available data include crystal structure, bandgap energy, stability, density of states, and calculation input/output files. This structure was obtained from ICSD (Collection code = 98120)

This composition appears in the Cu-Zn region of phase space. It's relative stability is shown in the Cu-Zn phase diagram (left). The relative stability of all other phases at this composition (and the combination of other stable phases, if no compound at this composition is stable) is shown in the relative stability plot (right)

This composition appears in the Co-Ge region of phase space. It's relative stability is shown in the Co-Ge phase diagram (left). The relative stability of all other phases at this composition (and the combination of other stable phases, if no compound at this composition is stable) is shown in the relative stability plot (right)

Data obtained from computational DFT calculations on Cubic Fe4N is provided. Available data include crystal structure, bandgap energy, stability, density of states, and calculation input/output files. This structure was obtained from ICSD (Collection code = 53502)

Data obtained from computational DFT calculations on Cubic LiZnSn is provided. Available data include crystal structure, bandgap energy, stability, density of states, and calculation input/output files.

Data obtained from computational DFT calculations on Cubic LuIn is provided. Available data include crystal structure, bandgap energy, stability, density of states, and calculation input/output files.

Data obtained from computational DFT calculations on Orthorhombic Ba is provided. Available data include crystal structure, bandgap energy, stability, density of states, and calculation input/output files. This structure was obtained from ICSD (Collection code = 89237)

Data obtained from computational DFT calculations on Hexagonal C is provided. Available data include crystal structure, bandgap energy, stability, density of states, and calculation input/output files. This structure was obtained from ICSD (Collection code = 29123)

This composition appears in the Ca-Li-Pb region of phase space. It's relative stability is shown in the Ca-Li-Pb phase diagram (left). The relative stability of all other phases at this composition (and the combination of other stable phases, if no compound at this composition is stable) is shown in the relative stability plot (right)