{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_12_12_1" } "basis-atom-coordinates" { "source-value" [ [ 0.373737 0.017603 0.29757 ] [ 0.126263 0.982397 0.79757 ] [ 0.873737 0.482397 0.70243 ] [ 0.626263 0.517603 0.20243 ] [ 0.864799 0.015438 0.182471 ] [ 0.364799 0.484562 0.817529 ] [ 0.135201 0.515438 0.317529 ] [ 0.635201 0.984562 0.682471 ] [ 0.373228 0.683759 0.581244 ] [ 0.873228 0.816241 0.418756 ] [ 0.126772 0.316241 0.081244 ] [ 0.626772 0.183759 0.918756 ] [ 0.330274 0.738241 0.041506 ] [ 0.169726 0.261759 0.541506 ] [ 0.669726 0.238241 0.458494 ] [ 0.830274 0.761759 0.958494 ] [ 0.162983 0.360301 0.912586 ] [ 0.975308 0.422958 0.155388 ] [ 0.706788 0.850269 0.312989 ] [ 0.921759 0.626012 0.414702 ] [ 0.293212 0.350269 0.187011 ] [ 0.578241 0.373988 0.914702 ] [ 0.337017 0.639699 0.412586 ] [ 0.524692 0.577042 0.655388 ] [ 0.793212 0.149731 0.812989 ] [ 0.024692 0.922958 0.344612 ] [ 0.421759 0.873988 0.585298 ] [ 0.837017 0.860301 0.587414 ] [ 0.475308 0.077042 0.844612 ] [ 0.662983 0.139699 0.087414 ] [ 0.078241 0.126012 0.085298 ] [ 0.206788 0.649731 0.687011 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Cu" "Cu" "Cu" "Cu" "P" "P" "P" "P" "Cl" "Cl" "Cl" "Cl" "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" 7.38458671 "source-unit" "angstrom" } "b" { "source-value" 7.99510307 "source-unit" "angstrom" } "c" { "source-value" 8.81026045 "source-unit" "angstrom" } }