{ "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 0.5 0 ] [ 0.5 0 0 ] [ 0.180929 0 0.801684 ] [ 0.319071 0.5 0.198316 ] [ 0.680929 0.5 0.801684 ] [ 0.819071 0 0.198316 ] [ 0 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0.981313 0 0.264052 ] [ 0.3272 0 0.961975 ] [ 0.018687 0 0.735948 ] [ 0.332682 0 0.398982 ] [ 0.1728 0.5 0.038025 ] [ 0.167318 0.5 0.601018 ] [ 0.481313 0.5 0.264052 ] [ 0.8272 0.5 0.961975 ] [ 0.518687 0.5 0.735948 ] [ 0.832682 0.5 0.398982 ] [ 0.6728 0 0.038025 ] [ 0.667318 0 0.601018 ] ] } "species" { "source-value" [ "Li" "Li" "Ti" "Ti" "Ti" "Ti" "V" "V" "O" "O" "O" "O" "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" 12.83875479 "source-unit" "angstrom" } "b" { "source-value" 2.99854404 "source-unit" "angstrom" } "c" { "source-value" 6.02016854 "source-unit" "angstrom" } "beta" { "source-value" 102.76176776 "source-unit" "degree" } }