{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbnm" } "basis-atom-coordinates" { "source-value" [ [ 0.053789 0.104633 0.451155 ] [ 0.553789 0.395367 0.548845 ] [ 0.446211 0.604633 0.048845 ] [ 0.946211 0.895367 0.951155 ] [ 0.946211 0.895367 0.548845 ] [ 0.446211 0.604633 0.451155 ] [ 0.553789 0.395367 0.951155 ] [ 0.053789 0.104633 0.048845 ] [ 0.55809 0.010131 0.402195 ] [ 0.05809 0.489869 0.597805 ] [ 0.94191 0.510131 0.097805 ] [ 0.44191 0.989869 0.902195 ] [ 0.44191 0.989869 0.597805 ] [ 0.94191 0.510131 0.402195 ] [ 0.05809 0.489869 0.902195 ] [ 0.55809 0.010131 0.097805 ] [ 0.318574 0.696766 0.75 ] [ 0.818574 0.803234 0.25 ] [ 0.181426 0.196766 0.75 ] [ 0.681426 0.303234 0.25 ] [ 0.722778 0.761933 0.75 ] [ 0.222778 0.738067 0.25 ] [ 0.777222 0.261933 0.75 ] [ 0.277222 0.238067 0.25 ] [ 0.214681 0.545369 0.75 ] [ 0.714681 0.954631 0.25 ] [ 0.285319 0.045369 0.75 ] [ 0.785319 0.454631 0.25 ] [ 0.551028 0.641882 0.75 ] [ 0.051028 0.858118 0.25 ] [ 0.948972 0.141882 0.75 ] [ 0.448972 0.358118 0.25 ] [ 0.634759 0.914786 0.75 ] [ 0.134759 0.585214 0.25 ] [ 0.865241 0.414786 0.75 ] [ 0.365241 0.085214 0.25 ] [ 0.156684 0.270955 0.364265 ] [ 0.656684 0.229045 0.635735 ] [ 0.343316 0.770955 0.135735 ] [ 0.843316 0.729045 0.864265 ] [ 0.843316 0.729045 0.635735 ] [ 0.343316 0.770955 0.364265 ] [ 0.656684 0.229045 0.864265 ] [ 0.156684 0.270955 0.135735 ] [ 0.213641 0.271867 0.869487 ] [ 0.713641 0.228133 0.130513 ] [ 0.286359 0.771867 0.630513 ] [ 0.786359 0.728133 0.369487 ] [ 0.213641 0.271867 0.630513 ] [ 0.713641 0.228133 0.369487 ] [ 0.286359 0.771867 0.869487 ] [ 0.786359 0.728133 0.130513 ] ] } "species" { "source-value" [ "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "As" "As" "As" "As" "As" "As" "As" "As" "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" 7.53944721 "source-unit" "angstrom" } "b" { "source-value" 10.27488904 "source-unit" "angstrom" } "c" { "source-value" 12.48559563 "source-unit" "angstrom" } }