This doesn't sound like something that needed an LLM? It just brute forced a lot of combinations of elements until finding one with the right material properties in a simulation, or what am I missing? And the one that actually worked wasn't even a new invention? I suppose it's quite likely that whoever discovered the second one in 1999 also discovered the first one and didn't publish it, since it didn't work.

fuck dang with a rusty cactus, in retaliation for giving me a rate limit