{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbmm" } "basis-atom-coordinates" { "source-value" [ [ 0 0.75 0.014212 ] [ 0 0.25 0.985788 ] [ 0 0.000634 0.235758 ] [ 0 0.499366 0.235758 ] [ 0 0 0.5 ] [ 0 0.5 0.5 ] [ 0 0.999366 0.764242 ] [ 0 0.500634 0.764242 ] [ 0.5 0.75 0.069049 ] [ 0 0.037167 0.100806 ] [ 0 0.462833 0.100806 ] [ 0 0.75 0.203269 ] [ 0.5 0.00378 0.239234 ] [ 0.5 0.49622 0.239234 ] [ 0 0.25 0.267756 ] [ 0 0.930848 0.368213 ] [ 0 0.569152 0.368213 ] [ 0 0.25 0.464202 ] [ 0.5 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0 0.75 0.535798 ] [ 0 0.069152 0.631787 ] [ 0 0.430848 0.631787 ] [ 0 0.75 0.732244 ] [ 0.5 0.99622 0.760766 ] [ 0.5 0.50378 0.760766 ] [ 0 0.25 0.796731 ] [ 0 0.962833 0.899194 ] [ 0 0.537167 0.899194 ] [ 0.5 0.25 0.930951 ] ] } "species" { "source-value" [ "Ba" "Ba" "Y" "Y" "Y" "Y" "Y" "Y" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "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" 5.33905081 "source-unit" "angstrom" } "b" { "source-value" 10.30999816 "source-unit" "angstrom" } "c" { "source-value" 19.27918966 "source-unit" "angstrom" } }