Dear MP community,
For many screening applications, one wants to filter for materials that are experimentally confirmed structures at ambient conditions. For that purpose, I have been using the
theoretical tag using
MPRester as well as filtering out materials that mention
high pressure, etc. in
exp.tags. However, even after doing that, I noticed that a few materials still show up that are solids based on common gases (like hydrogen or ammonia). Here is a list of materials that I found (most likely not all of them) that are tagged as
theoretical: False, have a low energy above hull, and have no tags that indicate they require non-ambient conditions: mp-1066989, mp-24504, mp-561203, mp-570752, mp-611836, mp-632291, mp-632296, mp-672234. Is there another way of filtering out these kind of materials? I believe the ICSD sometimes wrongly reports the temperature/pressure conditions (and/or assumes ambient conditions when that information is missing) and that might be the root cause.
Thank you for your help!
PS: Going through these materials, I also found a material with a wrongly named tag: mp-1070625 (labeled Dilithium sulfate - HT, but is actually just sulfate).