diff --git "a/combustion/matgl/H256O128.extxyz" "b/combustion/matgl/H256O128.extxyz" deleted file mode 100644--- "a/combustion/matgl/H256O128.extxyz" +++ /dev/null @@ -1,51724 +0,0 @@ -384 -Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:momenta:R:3:forces:R:3 Built=T with=T Packmol=T restart=0 step=999 target_steps=2000000 energy=-1478.310546875 stress="0.016935300081968307 0.0032107208389788866 0.004993141628801823 0.0032107767183333635 0.05347529426217079 -0.012068168260157108 0.0049931383691728115 -0.0120681868866086 0.0326860137283802" free_energy=-1478.310546875 pbc="T T T" -H 6.73211284 27.98699354 11.16468277 -0.14816574 -0.12175367 -0.19001055 0.00961759 0.08559016 0.03398193 -H 6.39217014 27.35980672 10.94439003 0.03055777 -0.13279818 -0.36526676 -0.03445780 0.05448837 0.16602471 -H 3.71783764 20.97405189 1.68288456 0.03691437 -0.05682148 0.22418432 0.00954707 -0.42590147 0.04990008 -H 3.72205249 20.19769870 1.62093552 -0.09892217 -0.10856612 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