{ "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" [ [ 0.955528 0.5 0.249342 ] [ 0.044472 0.5 0.750658 ] [ 0.455528 0 0.249342 ] [ 0.544472 0 0.750658 ] [ 0.231566 0 0.776407 ] [ 0.768434 0 0.223593 ] [ 0.171533 0 0.437455 ] [ 0.828467 0 0.562545 ] [ 0.114675 0 0.095978 ] [ 0.885325 0 0.904022 ] [ 0.731566 0.5 0.776407 ] [ 0.268434 0.5 0.223593 ] [ 0.671533 0.5 0.437455 ] [ 0.328467 0.5 0.562545 ] [ 0.614675 0.5 0.095978 ] [ 0.385325 0.5 0.904022 ] [ 0.166427 0 0.914496 ] [ 0.833573 0 0.085504 ] [ 0.857886 0.5 0.887927 ] [ 0.142114 0.5 0.112073 ] [ 0.134843 0 0.614842 ] [ 0.865157 0 0.385158 ] [ 0.796636 0.5 0.571412 ] [ 0.203364 0.5 0.428588 ] [ 0 0 0 ] [ 0.760632 0 0.760074 ] [ 0.239368 0 0.239926 ] [ 0.921401 0 0.709785 ] [ 0.078599 0 0.290215 ] [ 0.666427 0.5 0.914496 ] [ 0.333573 0.5 0.085504 ] [ 0.357886 0 0.887927 ] [ 0.642114 0 0.112073 ] [ 0.634843 0.5 0.614842 ] [ 0.365157 0.5 0.385158 ] [ 0.296636 0 0.571412 ] [ 0.703364 0 0.428588 ] [ 0.5 0.5 0 ] [ 0.260632 0.5 0.760074 ] [ 0.739368 0.5 0.239926 ] [ 0.421401 0.5 0.709785 ] [ 0.578599 0.5 0.290215 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "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" "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" 15.82427658 "source-unit" "angstrom" } "b" { "source-value" 3.8202064 "source-unit" "angstrom" } "c" { "source-value" 9.2364663 "source-unit" "angstrom" } "beta" { "source-value" 100.08298085 "source-unit" "degree" } }