{ "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 0.771246 0.907778 ] [ 0.25 0.228754 0.092222 ] [ 0.75 0.271246 0.592222 ] [ 0.25 0.728754 0.407778 ] [ 0.75 0.861869 0.59495 ] [ 0.25 0.138131 0.40505 ] [ 0.75 0.361869 0.90505 ] [ 0.25 0.638131 0.09495 ] [ 0.75 0.004584 0.14571 ] [ 0.25 0.995416 0.85429 ] [ 0.75 0.504584 0.35429 ] [ 0.25 0.495416 0.64571 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Br" "Br" "Br" "Br" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.05725973 "source-unit" "angstrom" } "b" { "source-value" 8.13487641 "source-unit" "angstrom" } "c" { "source-value" 10.34380453 "source-unit" "angstrom" } }