{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Ccmm" } "basis-atom-coordinates" { "source-value" [ [ 0 0.872458 0.25 ] [ 0 0.127542 0.75 ] [ 0.5 0.372458 0.25 ] [ 0.5 0.627542 0.75 ] [ 0.5 0.182715 0.049698 ] [ 0.5 0.817285 0.950302 ] [ 0.5 0.817285 0.549698 ] [ 0.5 0.182715 0.450302 ] [ 0 0.065756 0.25 ] [ 0 0.934244 0.75 ] [ 0.5 0 0 ] [ 0.5 0 0.5 ] [ 0 0.682715 0.049698 ] [ 0 0.317285 0.950302 ] [ 0 0.317285 0.549698 ] [ 0 0.682715 0.450302 ] [ 0.5 0.565756 0.25 ] [ 0.5 0.434244 0.75 ] [ 0 0.5 0 ] [ 0 0.5 0.5 ] [ 0 0.227462 0.25 ] [ 0 0.772538 0.75 ] [ 0.5 0.727462 0.25 ] [ 0.5 0.272538 0.75 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "Pd" "Pd" "Pd" "Pd" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.51981834921 "source-unit" "angstrom" } "b" { "source-value" 16.9160004215 "source-unit" "angstrom" } "c" { "source-value" 7.64444681 "source-unit" "angstrom" } }