{ "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 0.085494 0.75 ] [ 0 0.914506 0.25 ] [ 0.5 0.585494 0.75 ] [ 0.5 0.414506 0.25 ] [ 0.5 0.878455 0.964644 ] [ 0.5 0.121545 0.464644 ] [ 0.5 0.121545 0.035356 ] [ 0.5 0.878455 0.535356 ] [ 0 0.378455 0.964644 ] [ 0 0.621545 0.464644 ] [ 0 0.621545 0.035356 ] [ 0 0.378455 0.535356 ] [ 0 0.200944 0.367241 ] [ 0 0.799056 0.867241 ] [ 0 0.200944 0.132759 ] [ 0 0.799056 0.632759 ] [ 0.5 0.700944 0.367241 ] [ 0.5 0.299056 0.867241 ] [ 0.5 0.700944 0.132759 ] [ 0.5 0.299056 0.632759 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.35064394 "source-unit" "angstrom" } "b" { "source-value" 10.8100821 "source-unit" "angstrom" } "c" { "source-value" 10.28126694 "source-unit" "angstrom" } }