{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0 0.5 0 ] [ 0 0 0.5 ] [ 0.5 0 0 ] [ 0.5 0.5 0.5 ] [ 0.920117 0 0.811999 ] [ 0.899949 0.5 0.312216 ] [ 0.079883 0 0.188001 ] [ 0.70603 0 0.388824 ] [ 0.100051 0.5 0.687784 ] [ 0.79397 0.5 0.611176 ] [ 0.688255 0.5 0.903711 ] [ 0.811745 0 0.096289 ] [ 0.420117 0.5 0.811999 ] [ 0.399949 0 0.312216 ] [ 0.579883 0.5 0.188001 ] [ 0.20603 0.5 0.388824 ] [ 0.600051 0 0.687784 ] [ 0.29397 0 0.611176 ] [ 0.188255 0 0.903711 ] [ 0.311745 0.5 0.096289 ] [ 0.938614 0.5 0.040043 ] [ 0.016919 0 0.203393 ] [ 0.934676 0 0.43313 ] [ 0.105719 0.5 0.333243 ] [ 0.065324 0 0.56687 ] [ 0.729003 0.5 0.620883 ] [ 0.983081 0 0.796607 ] [ 0.123178 0 0.90432 ] [ 0.821226 0 0.736064 ] [ 0.061386 0.5 0.959957 ] [ 0.665587 0 0.671745 ] [ 0.715121 0 0.029631 ] [ 0.834413 0.5 0.328255 ] [ 0.784879 0.5 0.970369 ] [ 0.678774 0.5 0.263936 ] [ 0.876822 0 0.09568 ] [ 0.770997 0 0.379117 ] [ 0.894281 0.5 0.666757 ] [ 0.438614 0 0.040043 ] [ 0.516919 0.5 0.203393 ] [ 0.434676 0.5 0.43313 ] [ 0.605719 0 0.333243 ] [ 0.565324 0.5 0.56687 ] [ 0.229003 0 0.620883 ] [ 0.483081 0.5 0.796607 ] [ 0.623178 0.5 0.90432 ] [ 0.321226 0.5 0.736064 ] [ 0.561386 0 0.959957 ] [ 0.165587 0.5 0.671745 ] [ 0.215121 0.5 0.029631 ] [ 0.334413 0 0.328255 ] [ 0.284879 0 0.970369 ] [ 0.178774 0 0.263936 ] [ 0.376822 0.5 0.09568 ] [ 0.270997 0.5 0.379117 ] [ 0.394281 0 0.666757 ] ] } "species" { "source-value" [ "Mg" "Mg" "Mg" "Mg" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 32.52243621 "source-unit" "angstrom" } "b" { "source-value" 3.46523056 "source-unit" "angstrom" } "c" { "source-value" 6.07601456 "source-unit" "angstrom" } "beta" { "source-value" 91.59954787 "source-unit" "degree" } }