{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbcm" } "basis-atom-coordinates" { "source-value" [ [ 0.488908 0.190336 0.75 ] [ 0.511092 0.809664 0.25 ] [ 0.511092 0.690336 0.75 ] [ 0.488908 0.309664 0.25 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0 0.5 0 ] [ 0 0.5 0.5 ] [ 0.699143 0.422944 0.565371 ] [ 0.300857 0.577056 0.065371 ] [ 0.300857 0.922944 0.565371 ] [ 0.699143 0.077056 0.065371 ] [ 0.300857 0.577056 0.434629 ] [ 0.699143 0.422944 0.934629 ] [ 0.699143 0.077056 0.434629 ] [ 0.300857 0.922944 0.934629 ] [ 0.137421 0.25 0 ] [ 0.862579 0.75 0.5 ] [ 0.862579 0.75 0 ] [ 0.137421 0.25 0.5 ] [ 0.885966 0.025105 0.75 ] [ 0.114034 0.974895 0.25 ] [ 0.114034 0.525105 0.75 ] [ 0.885966 0.474895 0.25 ] ] } "species" { "source-value" [ "Rb" "Rb" "Rb" "Rb" "Tl" "Tl" "Tl" "Tl" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.38006901 "source-unit" "angstrom" } "b" { "source-value" 8.46302656 "source-unit" "angstrom" } "c" { "source-value" 8.56571705 "source-unit" "angstrom" } }