{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cccm" } "basis-atom-coordinates" { "source-value" [ [ 0.754094 0.179442 0.5 ] [ 0.754094 0.820558 0 ] [ 0.245906 0.179442 0 ] [ 0.245906 0.820558 0.5 ] [ 0.254094 0.679442 0.5 ] [ 0.254094 0.320558 0 ] [ 0.745906 0.679442 0 ] [ 0.745906 0.320558 0.5 ] [ 0.25 0.75 0 ] [ 0.75 0.75 0.5 ] [ 0.75 0.25 0 ] [ 0.25 0.25 0.5 ] [ 0.726564 0.06386 0 ] [ 0.273436 0.06386 0.5 ] [ 0.726564 0.93614 0.5 ] [ 0.273436 0.93614 0 ] [ 0.226564 0.56386 0 ] [ 0.773436 0.56386 0.5 ] [ 0.226564 0.43614 0.5 ] [ 0.773436 0.43614 0 ] [ 0.5 0.751836 0.25 ] [ 0.5 0.751836 0.75 ] [ 0.664775 0.065504 0.5 ] [ 0.768742 0.144466 0 ] [ 0.231258 0.144466 0.5 ] [ 0.335225 0.065504 0 ] [ 0.231258 0.855534 0 ] [ 0.5 0.248164 0.25 ] [ 0.5 0.248164 0.75 ] [ 0.664775 0.934496 0 ] [ 0.768742 0.855534 0.5 ] [ 0.335225 0.934496 0.5 ] [ 0 0.251836 0.25 ] [ 0 0.251836 0.75 ] [ 0.164775 0.565504 0.5 ] [ 0.268742 0.644466 0 ] [ 0.731258 0.644466 0.5 ] [ 0.835225 0.565504 0 ] [ 0.731258 0.355534 0 ] [ 0 0.748164 0.25 ] [ 0 0.748164 0.75 ] [ 0.164775 0.434496 0 ] [ 0.268742 0.355534 0.5 ] [ 0.835225 0.434496 0.5 ] ] } "species" { "source-value" [ "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Cu" "Cu" "Cu" "Cu" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 5.52519655056 "source-unit" "angstrom" } "b" { "source-value" 25.4446249111 "source-unit" "angstrom" } "c" { "source-value" 5.13305182 "source-unit" "angstrom" } }