When I search for the .cif file for Li2VO2F, there are several structure with different space groups, formation energy and Band gap and … . Whats causes such a difference while there are not confirming scientific reports? who has calculated them? which one is reliable? I found at least 7 different structure for the same compound.
thanks in advance for sharing your idea.
We use quantum calculations to simulate perfect materials. These are all our own calculations. We don’t publish a paper for every entry in our database. Rather we continue to compute, compile, and publish our database.
All our calculations are performed using a consistent set of parameters so they can be directly compared with similar reliability. You’ll notice they have an additional property called
energy_above_hull, which can be considered a measure of how unstable each arrangement is. The structure property mapping applies either way, but many of these structures may be theoretical concepts and not experimentally realize-able.