{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnam" } "basis-atom-coordinates" { "source-value" [ [ 0.717676 0.155013 0.25 ] [ 0.782324 0.655013 0.25 ] [ 0.282324 0.844987 0.75 ] [ 0.217676 0.344987 0.75 ] [ 0.618291 0.123064 0.65163 ] [ 0.881709 0.623064 0.84837 ] [ 0.381709 0.876936 0.15163 ] [ 0.118291 0.376936 0.34837 ] [ 0.381709 0.876936 0.34837 ] [ 0.118291 0.376936 0.15163 ] [ 0.618291 0.123064 0.84837 ] [ 0.881709 0.623064 0.65163 ] [ 0.890938 0.104344 0.616918 ] [ 0.609062 0.604344 0.883082 ] [ 0.109062 0.895656 0.116918 ] [ 0.390938 0.395656 0.383082 ] [ 0.109062 0.895656 0.383082 ] [ 0.390938 0.395656 0.116918 ] [ 0.890938 0.104344 0.883082 ] [ 0.609062 0.604344 0.616918 ] [ 0.351031 0.142114 0.543568 ] [ 0.148969 0.642114 0.956432 ] [ 0.648969 0.857886 0.043568 ] [ 0.851031 0.357886 0.456432 ] [ 0.648969 0.857886 0.456432 ] [ 0.851031 0.357886 0.043568 ] [ 0.351031 0.142114 0.956432 ] [ 0.148969 0.642114 0.543568 ] [ 0.397923 0.138035 0.418481 ] [ 0.102077 0.638035 0.081519 ] [ 0.602077 0.861965 0.918481 ] [ 0.897923 0.361965 0.581519 ] [ 0.602077 0.861965 0.581519 ] [ 0.897923 0.361965 0.918481 ] [ 0.397923 0.138035 0.081519 ] [ 0.102077 0.638035 0.418481 ] [ 0.669454 0.119956 0.505555 ] [ 0.830546 0.619956 0.994445 ] [ 0.330546 0.880044 0.005555 ] [ 0.169454 0.380044 0.494445 ] [ 0.330546 0.880044 0.494445 ] [ 0.169454 0.380044 0.005555 ] [ 0.669454 0.119956 0.994445 ] [ 0.830546 0.619956 0.505555 ] [ 0.866184 0.104412 0.417641 ] [ 0.633816 0.604412 0.082359 ] [ 0.133816 0.895588 0.917641 ] [ 0.366184 0.395588 0.582359 ] [ 0.133816 0.895588 0.582359 ] [ 0.366184 0.395588 0.917641 ] [ 0.866184 0.104412 0.082359 ] [ 0.633816 0.604412 0.417641 ] [ 0.744825 0.361275 0.25 ] [ 0.755175 0.861275 0.25 ] [ 0.255175 0.638725 0.75 ] [ 0.244825 0.138725 0.75 ] [ 0.286282 0.122471 0.25 ] [ 0.213718 0.622471 0.25 ] [ 0.713718 0.877529 0.75 ] [ 0.786282 0.377529 0.75 ] [ 0.732307 0.116319 0.598117 ] [ 0.767693 0.616319 0.901883 ] [ 0.267693 0.883681 0.098117 ] [ 0.232307 0.383681 0.401883 ] [ 0.267693 0.883681 0.401883 ] [ 0.232307 0.383681 0.098117 ] [ 0.732307 0.116319 0.901883 ] [ 0.767693 0.616319 0.598117 ] [ 0.457864 0.135588 0.487429 ] [ 0.042136 0.635588 0.012571 ] [ 0.542136 0.864412 0.987429 ] [ 0.957864 0.364412 0.512571 ] [ 0.542136 0.864412 0.512571 ] [ 0.957864 0.364412 0.987429 ] [ 0.457864 0.135588 0.012571 ] [ 0.042136 0.635588 0.487429 ] ] } "species" { "source-value" [ "Cd" "Cd" "Cd" "Cd" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "C" "C" "C" "C" "C" "C" "C" "C" "S" "S" "S" "S" "S" "S" "S" "S" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.12160037 "source-unit" "angstrom" } "b" { "source-value" 13.17260051 "source-unit" "angstrom" } "c" { "source-value" 13.81066576 "source-unit" "angstrom" } }