{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbnn" } "basis-atom-coordinates" { "source-value" [ [ 0.781258 0.25 0.5 ] [ 0.218742 0.75 0.5 ] [ 0.718742 0.25 0 ] [ 0.281258 0.75 0 ] [ 0.75 0.817982 0.25 ] [ 0.25 0.182018 0.75 ] [ 0.75 0.682018 0.75 ] [ 0.25 0.317982 0.25 ] [ 0.25 0.161007 0.25 ] [ 0.75 0.838993 0.75 ] [ 0.25 0.338993 0.75 ] [ 0.75 0.661007 0.25 ] [ 0.910696 0.578501 0.320417 ] [ 0.410696 0.421499 0.820417 ] [ 0.410696 0.078501 0.179583 ] [ 0.589304 0.921499 0.820417 ] [ 0.089304 0.078501 0.320417 ] [ 0.089304 0.421499 0.679583 ] [ 0.589304 0.578501 0.179583 ] [ 0.910696 0.921499 0.679583 ] ] } "species" { "source-value" [ "Tl" "Tl" "Tl" "Tl" "H" "H" "H" "H" "C" "C" "C" "C" "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" 6.07108559 "source-unit" "angstrom" } "b" { "source-value" 7.09639161 "source-unit" "angstrom" } "c" { "source-value" 8.04721505 "source-unit" "angstrom" } }