{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmcn" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.074598 0.208986 ] [ 0.75 0.925402 0.791014 ] [ 0.75 0.574598 0.291014 ] [ 0.25 0.425402 0.708986 ] [ 0.25 0.162804 0.495237 ] [ 0.75 0.837196 0.504763 ] [ 0.75 0.662804 0.004763 ] [ 0.25 0.337196 0.995237 ] [ 0.25 0.726372 0.665425 ] [ 0.75 0.273628 0.334575 ] [ 0.75 0.226372 0.834575 ] [ 0.25 0.773628 0.165425 ] [ 0.25 0.364858 0.217641 ] [ 0.75 0.635142 0.782359 ] [ 0.75 0.864858 0.282359 ] [ 0.25 0.135142 0.717641 ] [ 0.25 0.596069 0.484022 ] [ 0.75 0.403931 0.515978 ] [ 0.75 0.096069 0.015978 ] [ 0.25 0.903931 0.984022 ] [ 0.25 0.946253 0.628559 ] [ 0.75 0.053747 0.371441 ] [ 0.75 0.446253 0.871441 ] [ 0.25 0.553747 0.128559 ] [ 0.25 0.397534 0.39808 ] [ 0.75 0.602466 0.60192 ] [ 0.75 0.897534 0.10192 ] [ 0.25 0.102466 0.89808 ] [ 0.25 0.762934 0.354861 ] [ 0.75 0.237066 0.645139 ] [ 0.75 0.262934 0.145139 ] [ 0.25 0.737066 0.854861 ] ] } "species" { "source-value" [ "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "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" 3.62916839 "source-unit" "angstrom" } "b" { "source-value" 10.06028813 "source-unit" "angstrom" } "c" { "source-value" 12.36415726 "source-unit" "angstrom" } }