{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnm2_1" } "basis-atom-coordinates" { "source-value" [ [ 0.158551 0.306286 0.344122 ] [ 0.732126 0.5 0.034911 ] [ 0.267874 0 0.534911 ] [ 0.593656 0.5 0.465441 ] [ 0.406344 0 0.965441 ] [ 0.841449 0.193714 0.844122 ] [ 0.517885 0.687724 0.25149 ] [ 0.158551 0.693714 0.344122 ] [ 0.841449 0.806286 0.844122 ] [ 0.894446 0.21462 0.156165 ] [ 0.105554 0.28538 0.656165 ] [ 0.105554 0.71462 0.656165 ] [ 0.482115 0.812276 0.75149 ] [ 0.517885 0.312276 0.25149 ] [ 0.482115 0.187724 0.75149 ] [ 0.894446 0.78538 0.156165 ] [ 0.748228 0 0.492035 ] [ 0.251772 0.5 0.992035 ] [ 0.24852 0.761147 0.112503 ] [ 0.266005 0.5 0.514098 ] [ 0.733995 0 0.014098 ] [ 0.79942 0.5 0.268164 ] [ 0.20058 0 0.768164 ] [ 0.503756 0.5 0.861028 ] [ 0.496244 0 0.361028 ] [ 0.995312 0.5 0.860764 ] [ 0.004688 0 0.360764 ] [ 0.24852 0.238853 0.112503 ] [ 0.75148 0.261147 0.612503 ] [ 0.75148 0.738853 0.612503 ] ] } "species" { "source-value" [ "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Si" "Si" "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" 7.20177469 "source-unit" "angstrom" } "b" { "source-value" 7.30674497 "source-unit" "angstrom" } "c" { "source-value" 10.21774407 "source-unit" "angstrom" } }