{ "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 0 0.5 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.261961 0.772292 0.25 ] [ 0.738039 0.227708 0.75 ] [ 0.738039 0.772292 0.25 ] [ 0.261961 0.227708 0.75 ] [ 0.761961 0.272292 0.25 ] [ 0.238039 0.727708 0.75 ] [ 0.238039 0.272292 0.25 ] [ 0.761961 0.727708 0.75 ] [ 0 0.200274 0.511237 ] [ 0.201872 0 0 ] [ 0 0.009546 0.25 ] [ 0.798128 0 0 ] [ 0.798128 0 0.5 ] [ 0.201872 0 0.5 ] [ 0 0.799726 0.488763 ] [ 0 0.200274 0.988763 ] [ 0 0.799726 0.011237 ] [ 0 0.990454 0.75 ] [ 0.5 0.700274 0.511237 ] [ 0.701872 0.5 0 ] [ 0.5 0.509546 0.25 ] [ 0.298128 0.5 0 ] [ 0.298128 0.5 0.5 ] [ 0.701872 0.5 0.5 ] [ 0.5 0.299726 0.488763 ] [ 0.5 0.700274 0.988763 ] [ 0.5 0.299726 0.011237 ] [ 0.5 0.490454 0.75 ] ] } "species" { "source-value" [ "Al" "Al" "Al" "Al" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "F" "F" "F" "F" "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" 9.00161251138 "source-unit" "angstrom" } "b" { "source-value" 9.06320825827 "source-unit" "angstrom" } "c" { "source-value" 7.57031426 "source-unit" "angstrom" } }