{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0.186789 0 0.95104 ] [ 0.813211 0 0.04896 ] [ 0.815605 0.5 0.549683 ] [ 0.184395 0.5 0.450317 ] [ 0.686789 0.5 0.95104 ] [ 0.313211 0.5 0.04896 ] [ 0.315605 0 0.549683 ] [ 0.684395 0 0.450317 ] [ 0.218107 0 0.61776 ] [ 0.781893 0 0.38224 ] [ 0.718107 0.5 0.61776 ] [ 0.281893 0.5 0.38224 ] [ 0.092805 0 0.226949 ] [ 0.907195 0 0.773051 ] [ 0.909379 0.5 0.274185 ] [ 0.090621 0.5 0.725815 ] [ 0.592805 0.5 0.226949 ] [ 0.407195 0.5 0.773051 ] [ 0.409379 0 0.274185 ] [ 0.590621 0 0.725815 ] ] } "species" { "source-value" [ "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "H" "H" "H" "H" "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" 20.4481347181 "source-unit" "angstrom" } "b" { "source-value" 3.53349476 "source-unit" "angstrom" } "c" { "source-value" 5.97616663658 "source-unit" "angstrom" } "beta" { "source-value" 100.019061842 "source-unit" "degree" } }