{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmnn" } "basis-atom-coordinates" { "source-value" [ [ 0 0.486651 0.695987 ] [ 0 0.901283 0.895276 ] [ 0 0.862574 0.64676 ] [ 0 0.20159 0.857834 ] [ 0.5 0.699211 0.509528 ] [ 0 0.754701 0.416365 ] [ 0.5 0.232725 0.687223 ] [ 0 0.333433 0.762125 ] [ 0 0.267275 0.187223 ] [ 0.5 0.767275 0.312777 ] [ 0.5 0.598717 0.395276 ] [ 0.5 0.401283 0.604724 ] [ 0 0.513349 0.304013 ] [ 0.5 0.019487 0.677421 ] [ 0 0.800789 0.009528 ] [ 0.5 0.449253 0.080122 ] [ 0 0.863624 0.530874 ] [ 0.5 0.930633 0.076255 ] [ 0.5 0.013349 0.195987 ] [ 0 0.430633 0.423745 ] [ 0.5 0.70159 0.642166 ] [ 0 0.519487 0.822579 ] [ 0.5 0.980513 0.322579 ] [ 0 0.5 0 ] [ 0.5 0.363624 0.969126 ] [ 0.5 0.300789 0.490472 ] [ 0 0.732725 0.812777 ] [ 0.5 0.745299 0.916365 ] [ 0.5 0.362574 0.85324 ] [ 0.5 0.069367 0.923745 ] [ 0 0.480513 0.177421 ] [ 0.5 0.637426 0.14676 ] [ 0 0.118826 0.755757 ] [ 0.5 0.636376 0.030874 ] [ 0 0.136376 0.469126 ] [ 0 0.245299 0.583635 ] [ 0 0.199211 0.990472 ] [ 0 0.569367 0.576255 ] [ 0 0.949253 0.419878 ] [ 0.5 0.254701 0.083635 ] [ 0.5 0.550747 0.919878 ] [ 0 0.050747 0.580122 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.381174 0.255757 ] [ 0 0.881174 0.244243 ] [ 0.5 0.833433 0.737875 ] [ 0.5 0.166567 0.262125 ] [ 0 0.137426 0.35324 ] [ 0.5 0.986651 0.804013 ] [ 0 0.098717 0.104724 ] [ 0.5 0.618826 0.744243 ] [ 0 0.666567 0.237875 ] [ 0.5 0 0.5 ] [ 0.5 0.29841 0.357834 ] [ 0 0.79841 0.142166 ] [ 0 0.604104 0.466771 ] [ 0 0.048516 0.857124 ] [ 0 0.268823 0.422172 ] [ 0.5 0.451484 0.357124 ] [ 0.5 0.231177 0.922172 ] [ 0 0.726387 0.714151 ] [ 0 0.86753 0.342026 ] [ 0 0.341905 0.665152 ] [ 0 0.731177 0.577828 ] [ 0 0.273613 0.285849 ] [ 0.5 0.155626 0.537819 ] [ 0 0.43703 0.907968 ] [ 0 0.395896 0.533229 ] [ 0.5 0.895896 0.966771 ] [ 0.5 0.36753 0.157974 ] [ 0.5 0.844374 0.462181 ] [ 0 0.56297 0.092032 ] [ 0.5 0.158095 0.165152 ] [ 0 0.13247 0.657974 ] [ 0.5 0.93703 0.592032 ] [ 0.5 0.841905 0.834848 ] [ 0 0.04746 0.266688 ] [ 0 0.344374 0.037819 ] [ 0 0.658095 0.334848 ] [ 0.5 0.63247 0.842026 ] [ 0.5 0.768823 0.077828 ] [ 0.5 0.54746 0.233312 ] [ 0 0.951484 0.142876 ] [ 0.5 0.226387 0.785849 ] [ 0.5 0.45254 0.766688 ] [ 0.5 0.548516 0.642876 ] [ 0 0.95254 0.733312 ] [ 0 0.655626 0.962181 ] [ 0.5 0.104104 0.033229 ] [ 0.5 0.773613 0.214151 ] [ 0.5 0.06297 0.407968 ] ] } "species" { "source-value" [ "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 3.70225464 "source-unit" "angstrom" } "b" { "source-value" 16.83233973 "source-unit" "angstrom" } "c" { "source-value" 27.78289362 "source-unit" "angstrom" } }