{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnca" } "basis-atom-coordinates" { "source-value" [ [ 0.085191 0.206168 0.866996 ] [ 0.914809 0.793832 0.133004 ] [ 0.25 0.5 0.01073 ] [ 0.75 0.5 0.98927 ] [ 0.25 0 0.51073 ] [ 0.75 0 0.48927 ] [ 0.585191 0.293832 0.633004 ] [ 0.585191 0.206168 0.133004 ] [ 0.085191 0.293832 0.366996 ] [ 0.414809 0.706168 0.366996 ] [ 0.914809 0.706168 0.633004 ] [ 0.414809 0.793832 0.866996 ] [ 0.75 0.5 0.792916 ] [ 0.25 0.5 0.5304 ] [ 0.75 0 0.757882 ] [ 0.75 0.5 0.257882 ] [ 0.25 0.5 0.207084 ] [ 0.25 0 0.242118 ] [ 0.75 0.5 0.4696 ] [ 0.75 0 0.292916 ] [ 0.75 0 0.9696 ] [ 0.25 0.5 0.742118 ] [ 0.25 0 0.0304 ] [ 0.25 0 0.707084 ] [ 0.016617 0.240553 0.130166 ] [ 0.516617 0.240553 0.869834 ] [ 0.516617 0.259447 0.369834 ] [ 0.016617 0.259447 0.630166 ] [ 0.483383 0.759447 0.130166 ] [ 0.483383 0.740553 0.630166 ] [ 0.983383 0.759447 0.869834 ] [ 0.983383 0.740553 0.369834 ] [ 0.540094 0.578849 0.134904 ] [ 0.052381 0.64481 0.302556 ] [ 0.947619 0.14481 0.197444 ] [ 0.540094 0.921151 0.634904 ] [ 0.552381 0.85519 0.197444 ] [ 0.052381 0.85519 0.802556 ] [ 0.447619 0.14481 0.802556 ] [ 0.785197 0.769139 0.868886 ] [ 0.959906 0.421151 0.134904 ] [ 0.714803 0.230861 0.868886 ] [ 0.459906 0.421151 0.865096 ] [ 0.951107 0.164612 0.056532 ] [ 0.951107 0.335388 0.556532 ] [ 0.048893 0.664612 0.443468 ] [ 0.285197 0.730861 0.631114 ] [ 0.548893 0.664612 0.556532 ] [ 0.451107 0.335388 0.443468 ] [ 0.447619 0.35519 0.302556 ] [ 0.451107 0.164612 0.943468 ] [ 0.947619 0.35519 0.697444 ] [ 0.714803 0.269139 0.368886 ] [ 0.459906 0.078849 0.365096 ] [ 0.959906 0.078849 0.634904 ] [ 0.785197 0.730861 0.368886 ] [ 0.040094 0.921151 0.365096 ] [ 0.214803 0.269139 0.631114 ] [ 0.548893 0.835388 0.056532 ] [ 0.552381 0.64481 0.697444 ] [ 0.285197 0.769139 0.131114 ] [ 0.214803 0.230861 0.131114 ] [ 0.048893 0.835388 0.943468 ] [ 0.040094 0.578849 0.865096 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "N" "N" "N" "N" "N" "N" "N" "N" "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" 7.10411817 "source-unit" "angstrom" } "b" { "source-value" 7.38412059 "source-unit" "angstrom" } "c" { "source-value" 16.32032805 "source-unit" "angstrom" } }