{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbcn" } "basis-atom-coordinates" { "source-value" [ [ 0.734878 0.646386 0.162007 ] [ 0.234878 0.353614 0.162007 ] [ 0.234878 0.853614 0.337993 ] [ 0.734878 0.146386 0.337993 ] [ 0.265122 0.853614 0.662007 ] [ 0.765122 0.146386 0.662007 ] [ 0.765122 0.646386 0.837993 ] [ 0.265122 0.353614 0.837993 ] [ 0.25 0.86119 0 ] [ 0.75 0.13881 0 ] [ 0.75 0.63881 0.5 ] [ 0.25 0.36119 0.5 ] [ 0.062278 0.095307 0.080699 ] [ 0.562278 0.904693 0.080699 ] [ 0.072892 0.619999 0.079959 ] [ 0.572892 0.380001 0.079959 ] [ 0.398018 0.617621 0.24281 ] [ 0.898018 0.382379 0.24281 ] [ 0.898018 0.882379 0.25719 ] [ 0.398018 0.117621 0.25719 ] [ 0.572892 0.880001 0.420041 ] [ 0.072892 0.119999 0.420041 ] [ 0.062278 0.595307 0.419301 ] [ 0.562278 0.404693 0.419301 ] [ 0.437722 0.595307 0.580699 ] [ 0.937722 0.404693 0.580699 ] [ 0.927108 0.880001 0.579959 ] [ 0.427108 0.119999 0.579959 ] [ 0.601982 0.882379 0.74281 ] [ 0.101982 0.117621 0.74281 ] [ 0.101982 0.617621 0.75719 ] [ 0.601982 0.382379 0.75719 ] [ 0.427108 0.619999 0.920041 ] [ 0.927108 0.380001 0.920041 ] [ 0.937722 0.904693 0.919301 ] [ 0.437722 0.095307 0.919301 ] ] } "species" { "source-value" [ "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Ca" "Ca" "Ca" "Ca" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.15302303 "source-unit" "angstrom" } "b" { "source-value" 9.19257278 "source-unit" "angstrom" } "c" { "source-value" 22.28518146 "source-unit" "angstrom" } }