{ "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 0.249343 0.25 ] [ 0 0.750657 0.75 ] [ 0.5 0.749343 0.25 ] [ 0.5 0.250657 0.75 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.5 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.875182 0.949668 ] [ 0.5 0.124818 0.449668 ] [ 0.5 0.875182 0.550332 ] [ 0.5 0.124818 0.050332 ] [ 0 0.920475 0.25 ] [ 0 0.079525 0.75 ] [ 0 0.375182 0.949668 ] [ 0 0.624818 0.449668 ] [ 0 0.375182 0.550332 ] [ 0 0.624818 0.050332 ] [ 0.5 0.420475 0.25 ] [ 0.5 0.579525 0.75 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ir" "Ir" "Ir" "Ir" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 3.21544948 "source-unit" "angstrom" } "b" { "source-value" 9.87225746 "source-unit" "angstrom" } "c" { "source-value" 7.37076654 "source-unit" "angstrom" } }