{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Ccmm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0 0.5 ] [ 0.5 0 0 ] [ 0.767271 0.231988 0.25 ] [ 0.232729 0.768012 0.75 ] [ 0.767271 0.768012 0.75 ] [ 0.232729 0.231988 0.25 ] [ 0 0.5 0.5 ] [ 0 0.5 0 ] [ 0.267271 0.731988 0.25 ] [ 0.732729 0.268012 0.75 ] [ 0.267271 0.268012 0.75 ] [ 0.732729 0.731988 0.25 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0 0.94288 0.75 ] [ 0 0.05712 0.25 ] [ 0 0.364893 0.25 ] [ 0 0.635107 0.75 ] [ 0 0.370573 0.75 ] [ 0 0.629427 0.25 ] [ 0.191299 0.12232 0.970545 ] [ 0.808701 0.87768 0.470545 ] [ 0.191299 0.12232 0.529455 ] [ 0.808701 0.87768 0.029455 ] [ 0.191299 0.87768 0.470545 ] [ 0.808701 0.12232 0.970545 ] [ 0.808701 0.12232 0.529455 ] [ 0.191299 0.87768 0.029455 ] [ 0.5 0.44288 0.75 ] [ 0.5 0.55712 0.25 ] [ 0.5 0.864893 0.25 ] [ 0.5 0.135107 0.75 ] [ 0.5 0.870573 0.75 ] [ 0.5 0.129427 0.25 ] [ 0.691299 0.62232 0.970545 ] [ 0.308701 0.37768 0.470545 ] [ 0.691299 0.62232 0.529455 ] [ 0.308701 0.37768 0.029455 ] [ 0.691299 0.37768 0.470545 ] [ 0.308701 0.62232 0.970545 ] [ 0.308701 0.62232 0.529455 ] [ 0.691299 0.37768 0.029455 ] ] } "species" { "source-value" [ "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Ta" "Ta" "Ta" "Ta" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 7.69788973142 "source-unit" "angstrom" } "b" { "source-value" 10.923221972 "source-unit" "angstrom" } "c" { "source-value" 7.74357138 "source-unit" "angstrom" } }