{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.599736 0.989464 0.267771 ] [ 0.400264 0.489464 0.232229 ] [ 0.400264 0.010536 0.732229 ] [ 0.599736 0.510536 0.767771 ] [ 0.983807 0.23214 0.471335 ] [ 0.016193 0.73214 0.028665 ] [ 0.016193 0.76786 0.528665 ] [ 0.983807 0.26786 0.971335 ] [ 0.145863 0.37566 0.518381 ] [ 0.854137 0.87566 0.981619 ] [ 0.854137 0.62434 0.481619 ] [ 0.145863 0.12434 0.018381 ] [ 0.504778 0.632331 0.889379 ] [ 0.495222 0.132331 0.610621 ] [ 0.495222 0.367669 0.110621 ] [ 0.504778 0.867669 0.389379 ] [ 0.899751 0.614614 0.7551 ] [ 0.100249 0.114614 0.7449 ] [ 0.100249 0.385386 0.2449 ] [ 0.899751 0.885386 0.2551 ] [ 0.811866 0.432125 0.925674 ] [ 0.188134 0.932125 0.574326 ] [ 0.188134 0.567875 0.074326 ] [ 0.811866 0.067875 0.425674 ] [ 0.411228 0.591259 0.629581 ] [ 0.588772 0.091259 0.870419 ] [ 0.588772 0.408741 0.370419 ] [ 0.411228 0.908741 0.129581 ] [ 0.332129 0.395624 0.807544 ] [ 0.667871 0.895624 0.692456 ] [ 0.667871 0.604376 0.192456 ] [ 0.332129 0.104376 0.307544 ] [ 0.744815 0.128229 0.17977 ] [ 0.255185 0.628229 0.32023 ] [ 0.255185 0.871771 0.82023 ] [ 0.744815 0.371771 0.67977 ] ] } "species" { "source-value" [ "Bi" "Bi" "Bi" "Bi" "Kr" "Kr" "Kr" "Kr" "F" "F" "F" "F" "F" "F" "F" "F" "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" 5.57881547946 "source-unit" "angstrom" } "b" { "source-value" 10.84372488 "source-unit" "angstrom" } "c" { "source-value" 11.5183392794 "source-unit" "angstrom" } "beta" { "source-value" 95.2936135008 "source-unit" "degree" } }