{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmc2_1" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.785298 0.228541 ] [ 0.5 0.214702 0.728541 ] [ 0 0.796107 0.942037 ] [ 0 0.203893 0.442037 ] [ 0.5 0.585222 0.801138 ] [ 0.5 0.414778 0.301138 ] [ 0.5 0.792872 0.592501 ] [ 0.5 0.207128 0.092501 ] [ 0.5 0.709144 0.039717 ] [ 0.5 0.290856 0.539717 ] [ 0 0.532779 0.161661 ] [ 0 0.467221 0.661661 ] [ 0 0.611112 0.438473 ] [ 0 0.388888 0.938473 ] [ 0 0.926735 0.773314 ] [ 0 0.073265 0.273314 ] [ 0 0.971307 0.060359 ] [ 0 0.028693 0.560359 ] [ 0.5 0.94678 0.363468 ] [ 0.5 0.05322 0.863468 ] [ 0.249608 0.540993 0.542431 ] [ 0.750392 0.540993 0.542431 ] [ 0.750392 0.459007 0.042431 ] [ 0.249608 0.459007 0.042431 ] [ 0.249782 0.715373 0.712664 ] [ 0.750218 0.715373 0.712664 ] [ 0.750218 0.284627 0.212664 ] [ 0.249782 0.284627 0.212664 ] [ 0.5 0.668663 0.193024 ] [ 0.5 0.331337 0.693024 ] [ 0 0.712825 0.891027 ] [ 0 0.287175 0.391027 ] ] } "species" { "source-value" [ "H" "H" "H" "H" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Cl" "Cl" "Cl" "Cl" "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" 5.94097571 "source-unit" "angstrom" } "b" { "source-value" 6.99672261 "source-unit" "angstrom" } "c" { "source-value" 15.58106032 "source-unit" "angstrom" } }