{ "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" [ [ 0.884577 0 0.51914 ] [ 0.115423 0 0.48086 ] [ 0.384577 0.5 0.51914 ] [ 0.615423 0.5 0.48086 ] [ 0.870264 0 0.071716 ] [ 0.129736 0 0.928284 ] [ 0.911589 0.5 0.795071 ] [ 0.088411 0.5 0.204929 ] [ 0.370264 0.5 0.071716 ] [ 0.629736 0.5 0.928284 ] [ 0.411589 0 0.795071 ] [ 0.588411 0 0.204929 ] [ 0.159284 0.5 0.703058 ] [ 0.840716 0.5 0.296942 ] [ 0.659284 0 0.703058 ] [ 0.340716 0 0.296942 ] [ 0.951586 0.731249 0.292495 ] [ 0.048414 0.731249 0.707505 ] [ 0 0.747714 0 ] [ 0.763613 0.767793 0.832186 ] [ 0.048414 0.268751 0.707505 ] [ 0.236387 0.232207 0.167814 ] [ 0.236387 0.767793 0.167814 ] [ 0.822944 0.5 0.496098 ] [ 0.177056 0.5 0.503902 ] [ 0 0.252286 0 ] [ 0.763613 0.232207 0.832186 ] [ 0.951586 0.268751 0.292495 ] [ 0.451586 0.231249 0.292495 ] [ 0.548414 0.231249 0.707505 ] [ 0.5 0.247714 0 ] [ 0.263613 0.267793 0.832186 ] [ 0.548414 0.768751 0.707505 ] [ 0.736387 0.732207 0.167814 ] [ 0.736387 0.267793 0.167814 ] [ 0.322944 0 0.496098 ] [ 0.677056 0 0.503902 ] [ 0.5 0.752286 0 ] [ 0.263613 0.732207 0.832186 ] [ 0.451586 0.768751 0.292495 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "La" "La" "La" "La" "La" "La" "La" "La" "Nb" "Nb" "Nb" "Nb" "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" 12.8412889608 "source-unit" "angstrom" } "b" { "source-value" 5.82889441 "source-unit" "angstrom" } "c" { "source-value" 8.9714004018 "source-unit" "angstrom" } "beta" { "source-value" 105.957482 "source-unit" "degree" } }