{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmce" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0 0.5 ] [ 0 0 0 ] [ 0.168493 0.146057 0.335794 ] [ 0.668493 0.853943 0.164206 ] [ 0.331507 0.853943 0.835794 ] [ 0.831507 0.146057 0.664206 ] [ 0.831507 0.853943 0.664206 ] [ 0.331507 0.146057 0.835794 ] [ 0.668493 0.146057 0.164206 ] [ 0.168493 0.853943 0.335794 ] [ 0 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.668493 0.646057 0.335794 ] [ 0.168493 0.353943 0.164206 ] [ 0.831507 0.353943 0.835794 ] [ 0.331507 0.646057 0.664206 ] [ 0.331507 0.353943 0.664206 ] [ 0.831507 0.646057 0.835794 ] [ 0.168493 0.646057 0.164206 ] [ 0.668493 0.353943 0.335794 ] [ 0.886821 0 0.387095 ] [ 0.386821 0 0.112905 ] [ 0.613179 0 0.887095 ] [ 0.113179 0 0.612905 ] [ 0 0.198138 0 ] [ 0.5 0.801862 0.5 ] [ 0 0.801862 0 ] [ 0.5 0.198138 0.5 ] [ 0.386821 0.5 0.387095 ] [ 0.886821 0.5 0.112905 ] [ 0.113179 0.5 0.887095 ] [ 0.613179 0.5 0.612905 ] [ 0.5 0.698138 0 ] [ 0 0.301862 0.5 ] [ 0.5 0.301862 0 ] [ 0 0.698138 0.5 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 9.15386282881 "source-unit" "angstrom" } "b" { "source-value" 18.0274230145 "source-unit" "angstrom" } "c" { "source-value" 9.1974221 "source-unit" "angstrom" } }