{ "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 0 0 ] [ 0 0.5 0.5 ] [ 0.492455 0.137283 0.078574 ] [ 0.507545 0.637283 0.421426 ] [ 0.507545 0.862717 0.921426 ] [ 0.492455 0.362717 0.578574 ] [ 0.90961 0.232133 0.81184 ] [ 0.09039 0.732133 0.68816 ] [ 0.09039 0.767867 0.18816 ] [ 0.90961 0.267867 0.31184 ] [ 0.217111 0.088368 0.49124 ] [ 0.782889 0.588368 0.00876 ] [ 0.782889 0.911632 0.50876 ] [ 0.217111 0.411632 0.99124 ] [ 0.142424 0.10259 0.164082 ] [ 0.857576 0.60259 0.335918 ] [ 0.857576 0.89741 0.835918 ] [ 0.142424 0.39741 0.664082 ] [ 0.87718 0.177585 0.090186 ] [ 0.12282 0.677585 0.409814 ] [ 0.12282 0.822415 0.909814 ] [ 0.87718 0.322415 0.590186 ] [ 0.399304 0.020213 0.778107 ] [ 0.600696 0.520213 0.721893 ] [ 0.600696 0.979787 0.221893 ] [ 0.399304 0.479787 0.278107 ] [ 0.362155 0.211525 0.705703 ] [ 0.637845 0.711525 0.794297 ] [ 0.637845 0.788475 0.294297 ] [ 0.362155 0.288475 0.205703 ] [ 0.814139 0.112293 0.581981 ] [ 0.185861 0.612293 0.918019 ] [ 0.185861 0.887707 0.418019 ] [ 0.814139 0.387707 0.081981 ] ] } "species" { "source-value" [ "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "P" "P" "P" "P" "P" "P" "P" "P" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.19073587058 "source-unit" "angstrom" } "b" { "source-value" 20.28818353 "source-unit" "angstrom" } "c" { "source-value" 7.7395949419 "source-unit" "angstrom" } "beta" { "source-value" 103.853618972 "source-unit" "degree" } }