{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pc2_1n" } "basis-atom-coordinates" { "source-value" [ [ 0.907694 0.771975 0.17528 ] [ 0.092306 0.271975 0.82472 ] [ 0.592306 0.771975 0.67528 ] [ 0.407694 0.271975 0.32472 ] [ 0.156765 0.659056 0.769719 ] [ 0.843235 0.159056 0.230281 ] [ 0.343235 0.659056 0.269719 ] [ 0.656765 0.159056 0.730281 ] [ 0.949733 0.504606 0.602671 ] [ 0.050267 0.004606 0.397329 ] [ 0.550267 0.504606 0.102671 ] [ 0.449733 0.004606 0.897329 ] [ 0.236699 0.641526 0.479299 ] [ 0.763301 0.141526 0.520701 ] [ 0.263301 0.641526 0.979299 ] [ 0.736699 0.141526 0.020701 ] [ 0.082045 0.900311 0.611032 ] [ 0.917955 0.400311 0.388968 ] [ 0.417955 0.900311 0.111032 ] [ 0.582045 0.400311 0.888968 ] [ 0.229286 0.512051 0.085059 ] [ 0.770714 0.012051 0.914941 ] [ 0.270714 0.512051 0.585059 ] [ 0.729286 0.012051 0.414941 ] [ 0.22454 0.724068 0.15891 ] [ 0.77546 0.224068 0.84109 ] [ 0.27546 0.724068 0.65891 ] [ 0.72454 0.224068 0.34109 ] [ 0.7933 0.783922 0.559066 ] [ 0.2067 0.283922 0.440934 ] [ 0.7067 0.783922 0.059066 ] [ 0.2933 0.283922 0.940934 ] [ 0.260957 0.008325 0.295914 ] [ 0.739043 0.508325 0.704086 ] [ 0.239043 0.008325 0.795914 ] [ 0.760957 0.508325 0.204086 ] [ 0.004636 0.612824 0.877269 ] [ 0.995364 0.112824 0.122731 ] [ 0.495364 0.612824 0.377269 ] [ 0.504636 0.112824 0.622731 ] [ 0.492015 0.144542 0.119169 ] [ 0.507985 0.644542 0.880831 ] [ 0.007985 0.144542 0.619169 ] [ 0.992015 0.644542 0.380831 ] [ 0.7149 0.411019 0.511551 ] [ 0.2851 0.911019 0.488449 ] [ 0.7851 0.411019 0.011551 ] [ 0.2149 0.911019 0.988449 ] [ 0.308204 0.382274 0.747447 ] [ 0.691796 0.882274 0.252553 ] [ 0.191796 0.382274 0.247447 ] [ 0.808204 0.882274 0.752553 ] ] } "species" { "source-value" [ "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "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" 8.43244006 "source-unit" "angstrom" } "b" { "source-value" 11.2835312 "source-unit" "angstrom" } "c" { "source-value" 21.89602836 "source-unit" "angstrom" } }