{ "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" [ [ 0.5 0 0 ] [ 0.5 0 0.5 ] [ 0.887631 0 0.216277 ] [ 0.112369 0 0.783723 ] [ 0 0.5 0 ] [ 0 0.5 0.5 ] [ 0.387631 0.5 0.216277 ] [ 0.612369 0.5 0.783723 ] [ 0.74356 0 0.840787 ] [ 0.25644 0 0.159213 ] [ 0.24356 0.5 0.840787 ] [ 0.75644 0.5 0.159213 ] [ 0.33883 0 0.767621 ] [ 0 0.185858 0 ] [ 0 0.814142 0 ] [ 0.66117 0 0.232379 ] [ 0.908768 0 0.671566 ] [ 0.902923 0.309909 0.307794 ] [ 0.902923 0.690091 0.307794 ] [ 0.177756 0 0.501818 ] [ 0.822244 0 0.498182 ] [ 0.597077 0.190091 0.692206 ] [ 0.597077 0.809909 0.692206 ] [ 0.091232 0 0.328434 ] [ 0.83883 0.5 0.767621 ] [ 0.5 0.685858 0 ] [ 0.5 0.314142 0 ] [ 0.16117 0.5 0.232379 ] [ 0.408768 0.5 0.671566 ] [ 0.402923 0.809909 0.307794 ] [ 0.402923 0.190091 0.307794 ] [ 0.677756 0.5 0.501818 ] [ 0.322244 0.5 0.498182 ] [ 0.097077 0.690091 0.692206 ] [ 0.097077 0.309909 0.692206 ] [ 0.591232 0.5 0.328434 ] ] } "species" { "source-value" [ "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Ni" "Ni" "Ni" "Ni" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 9.17756721 "source-unit" "angstrom" } "b" { "source-value" 6.59254539 "source-unit" "angstrom" } "c" { "source-value" 6.77605383 "source-unit" "angstrom" } "beta" { "source-value" 92.02285838 "source-unit" "degree" } }