{ "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" [ [ 0.864333 0 0.75 ] [ 0 0.706657 0.5 ] [ 0 0.293343 0.5 ] [ 0 0.293343 0 ] [ 0.135667 0 0.25 ] [ 0 0.706657 0 ] [ 0.364333 0.5 0.75 ] [ 0.5 0.206657 0.5 ] [ 0.5 0.793343 0.5 ] [ 0.5 0.793343 0 ] [ 0.635667 0.5 0.25 ] [ 0.5 0.206657 0 ] [ 0.214814 0.200931 0.75 ] [ 0.785186 0.200931 0.25 ] [ 0.195528 0 0.55423 ] [ 0.195528 0 0.94577 ] [ 0.537853 0 0.25 ] [ 0.804472 0 0.44577 ] [ 0.462147 0 0.75 ] [ 0.785186 0.799069 0.25 ] [ 0.214814 0.799069 0.75 ] [ 0.804472 0 0.05423 ] [ 0.714814 0.700931 0.75 ] [ 0.285186 0.700931 0.25 ] [ 0.695528 0.5 0.55423 ] [ 0.695528 0.5 0.94577 ] [ 0.037853 0.5 0.25 ] [ 0.304472 0.5 0.44577 ] [ 0.962147 0.5 0.75 ] [ 0.285186 0.299069 0.25 ] [ 0.714814 0.299069 0.75 ] [ 0.304472 0.5 0.05423 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 9.2477318616 "source-unit" "angstrom" } "b" { "source-value" 11.3742109013 "source-unit" "angstrom" } "c" { "source-value" 11.60385553 "source-unit" "angstrom" } }