ZrSiO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Zr is bonded to six equivalent O atoms to form distorted edge-sharing ZrO6 octahedra. There are two shor
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For
The archive "dataset.tar.gz" contains trained models (neural networks), training-, validation- and test-data and selected structures in POSCAR format, obtained in the neural-network-backed evolutionar
This dataset contains supporting data for the publication entitled "The role of molybdenum in suppressing cold dwell fatigue in titanium alloys" by the above authors to be published in Proceedings of
Cu7Si2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are four inequivalent Cu+1.14+ sites. In the first Cu+1.14+ site, Cu+1.14+ is bonded in a 4-coordinate
