{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.907782 0.855871 0.391761 ] [ 0.592218 0.355871 0.108239 ] [ 0.092218 0.144129 0.608239 ] [ 0.407782 0.644129 0.891761 ] [ 0 0.5 0.5 ] [ 0.5 0 0 ] [ 0.967171 0.805425 0.798371 ] [ 0.532829 0.305425 0.701629 ] [ 0.032829 0.194575 0.201629 ] [ 0.467171 0.694575 0.298371 ] [ 0.454269 0.575455 0.143354 ] [ 0.045731 0.075455 0.356646 ] [ 0.545731 0.424545 0.856646 ] [ 0.954269 0.924545 0.643354 ] [ 0.559545 0.862635 0.237209 ] [ 0.940455 0.362635 0.262791 ] [ 0.440455 0.137365 0.762791 ] [ 0.059545 0.637365 0.737209 ] [ 0.196801 0.698207 0.373926 ] [ 0.303199 0.198207 0.126074 ] [ 0.184768 0.855243 0.938036 ] [ 0.315232 0.355243 0.561964 ] [ 0.815232 0.144757 0.061964 ] [ 0.684768 0.644757 0.438036 ] [ 0.696801 0.801793 0.873926 ] [ 0.803199 0.301793 0.626074 ] ] } "species" { "source-value" [ "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "P" "P" "P" "P" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.12237251727 "source-unit" "angstrom" } "b" { "source-value" 8.34038616 "source-unit" "angstrom" } "c" { "source-value" 7.73264424385 "source-unit" "angstrom" } "beta" { "source-value" 94.2357144767 "source-unit" "degree" } }