{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmcm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.161887 0.25 ] [ 0.5 0.838113 0.75 ] [ 0 0.661887 0.25 ] [ 0 0.338113 0.75 ] [ 0 0.948708 0.145389 ] [ 0 0.948708 0.354611 ] [ 0.5 0.801219 0.43147 ] [ 0.5 0.198781 0.56853 ] [ 0.5 0.198781 0.93147 ] [ 0.5 0.801219 0.06853 ] [ 0.5 0 0.5 ] [ 0.5 0 0 ] [ 0 0.051292 0.645389 ] [ 0 0.051292 0.854611 ] [ 0.5 0.448708 0.145389 ] [ 0.5 0.448708 0.354611 ] [ 0 0.301219 0.43147 ] [ 0 0.698781 0.56853 ] [ 0 0.698781 0.93147 ] [ 0 0.301219 0.06853 ] [ 0 0.5 0.5 ] [ 0 0.5 0 ] [ 0.5 0.551292 0.645389 ] [ 0.5 0.551292 0.854611 ] [ 0.5 0.883225 0.25 ] [ 0.5 0.116775 0.75 ] [ 0 0.882173 0.5389 ] [ 0 0.117827 0.4611 ] [ 0 0.117827 0.0389 ] [ 0 0.882173 0.9611 ] [ 0 0.383225 0.25 ] [ 0 0.616775 0.75 ] [ 0.5 0.382173 0.5389 ] [ 0.5 0.617827 0.4611 ] [ 0.5 0.617827 0.0389 ] [ 0.5 0.382173 0.9611 ] ] } "species" { "source-value" [ "La" "La" "La" "La" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "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" 3.63261777 "source-unit" "angstrom" } "b" { "source-value" 11.6956644 "source-unit" "angstrom" } "c" { "source-value" 11.5033353 "source-unit" "angstrom" } }