{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmce" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.872775 0.293454 ] [ 0.5 0.127225 0.706546 ] [ 0 0.127225 0.793454 ] [ 0 0.872775 0.206546 ] [ 0 0.372775 0.293454 ] [ 0 0.627225 0.706546 ] [ 0.5 0.627225 0.793454 ] [ 0.5 0.372775 0.206546 ] [ 0.677386 0.163336 0.163283 ] [ 0.677386 0.836664 0.836717 ] [ 0.177386 0.836664 0.663283 ] [ 0.177386 0.163336 0.336717 ] [ 0.322614 0.836664 0.836717 ] [ 0.322614 0.163336 0.163283 ] [ 0.822614 0.163336 0.336717 ] [ 0.822614 0.836664 0.663283 ] [ 0.177386 0.663336 0.163283 ] [ 0.177386 0.336664 0.836717 ] [ 0.677386 0.336664 0.663283 ] [ 0.677386 0.663336 0.336717 ] [ 0.822614 0.336664 0.836717 ] [ 0.822614 0.663336 0.163283 ] [ 0.322614 0.663336 0.336717 ] [ 0.322614 0.336664 0.663283 ] [ 0.5 0.139486 0.139396 ] [ 0.5 0.860514 0.860604 ] [ 0 0.860514 0.639396 ] [ 0 0.139486 0.360604 ] [ 0.5 0.034228 0.02487 ] [ 0.5 0.965772 0.97513 ] [ 0 0.965772 0.52487 ] [ 0 0.034228 0.47513 ] [ 0 0.639486 0.139396 ] [ 0 0.360514 0.860604 ] [ 0.5 0.360514 0.639396 ] [ 0.5 0.639486 0.360604 ] [ 0 0.534228 0.02487 ] [ 0 0.465772 0.97513 ] [ 0.5 0.465772 0.52487 ] [ 0.5 0.534228 0.47513 ] [ 0.5 0.090151 0.078308 ] [ 0.5 0.909849 0.921692 ] [ 0 0.909849 0.578308 ] [ 0 0.090151 0.421692 ] [ 0 0.590151 0.078308 ] [ 0 0.409849 0.921692 ] [ 0.5 0.409849 0.578308 ] [ 0.5 0.590151 0.421692 ] [ 0.5 0.75308 0.159245 ] [ 0.5 0.24692 0.840755 ] [ 0 0.24692 0.659245 ] [ 0 0.75308 0.340755 ] [ 0.5 0.959083 0.407074 ] [ 0.5 0.040917 0.592926 ] [ 0 0.040917 0.907074 ] [ 0 0.959083 0.092926 ] [ 0 0.25308 0.159245 ] [ 0 0.74692 0.840755 ] [ 0.5 0.74692 0.659245 ] [ 0.5 0.25308 0.340755 ] [ 0 0.459083 0.407074 ] [ 0 0.540917 0.592926 ] [ 0.5 0.540917 0.907074 ] [ 0.5 0.459083 0.092926 ] [ 0.75 0.941786 0.25 ] [ 0.75 0.058214 0.75 ] [ 0.25 0.058214 0.75 ] [ 0.25 0.941786 0.25 ] [ 0.25 0.441786 0.25 ] [ 0.25 0.558214 0.75 ] [ 0.75 0.558214 0.75 ] [ 0.75 0.441786 0.25 ] ] } "species" { "source-value" [ "As" "As" "As" "As" "As" "As" "As" "As" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "N" "N" "N" "N" "N" "N" "N" "N" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "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" 5.53377076 "source-unit" "angstrom" } "b" { "source-value" 13.93114356 "source-unit" "angstrom" } "c" { "source-value" 17.35801194 "source-unit" "angstrom" } }