{ "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" [ [ 0.828805 0 0.328543 ] [ 0.821418 0 0.826808 ] [ 0.171195 0 0.671457 ] [ 0.178582 0 0.173192 ] [ 0.328805 0.5 0.328543 ] [ 0.321418 0.5 0.826808 ] [ 0.671195 0.5 0.671457 ] [ 0.678582 0.5 0.173192 ] [ 0.5 0 0.5 ] [ 0.5 0 0 ] [ 0 0.5 0.5 ] [ 0 0.5 0 ] [ 0.328455 0.796314 0.828469 ] [ 0 0.806435 0.5 ] [ 0.398261 0 0.194898 ] [ 0.738837 0 0.533555 ] [ 0.065659 0 0.870778 ] [ 0.261163 0 0.466445 ] [ 0.601739 0 0.805102 ] [ 0.934341 0 0.129222 ] [ 0.171545 0.703686 0.171531 ] [ 0 0.193565 0.5 ] [ 0.328455 0.203686 0.828469 ] [ 0.171545 0.296314 0.171531 ] [ 0.828455 0.296314 0.828469 ] [ 0.5 0.306435 0.5 ] [ 0.898261 0.5 0.194898 ] [ 0.238837 0.5 0.533555 ] [ 0.565659 0.5 0.870778 ] [ 0.761163 0.5 0.466445 ] [ 0.101739 0.5 0.805102 ] [ 0.434341 0.5 0.129222 ] [ 0.671545 0.203686 0.171531 ] [ 0.5 0.693565 0.5 ] [ 0.828455 0.703686 0.828469 ] [ 0.671545 0.796314 0.171531 ] ] } "species" { "source-value" [ "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ti" "Ti" "Ti" "Ti" "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" 9.14465392 "source-unit" "angstrom" } "b" { "source-value" 6.84769665 "source-unit" "angstrom" } "c" { "source-value" 7.47159987 "source-unit" "angstrom" } "beta" { "source-value" 114.34594098 "source-unit" "degree" } }