{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmnb" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.552695 0.61131 ] [ 0.25 0.447305 0.38869 ] [ 0.75 0.052695 0.88869 ] [ 0.25 0.947305 0.11131 ] [ 0.75 0.582942 0.093886 ] [ 0.25 0.417058 0.906114 ] [ 0.75 0.082942 0.406114 ] [ 0.25 0.917058 0.593886 ] [ 0.75 0.240126 0.676637 ] [ 0.25 0.759874 0.323363 ] [ 0.75 0.740126 0.823363 ] [ 0.25 0.259874 0.176637 ] [ 0.75 0.798026 0.156522 ] [ 0.25 0.201974 0.843478 ] [ 0.75 0.298026 0.343478 ] [ 0.25 0.701974 0.656522 ] [ 0.75 0.876708 0.468721 ] [ 0.25 0.123292 0.531279 ] [ 0.75 0.376708 0.031279 ] [ 0.25 0.623292 0.968721 ] [ 0.75 0.466289 0.784899 ] [ 0.25 0.533711 0.215101 ] [ 0.75 0.966289 0.715101 ] [ 0.25 0.033711 0.284899 ] [ 0.75 0.591585 0.427838 ] [ 0.25 0.408415 0.572162 ] [ 0.75 0.091585 0.072162 ] [ 0.25 0.908415 0.927838 ] ] } "species" { "source-value" [ "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Pb" "Pb" "Pb" "Pb" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 3.9430035 "source-unit" "angstrom" } "b" { "source-value" 12.35381368 "source-unit" "angstrom" } "c" { "source-value" 14.40348855 "source-unit" "angstrom" } }