{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.478838 0.070177 0.751818 ] [ 0.021162 0.570177 0.748182 ] [ 0.521162 0.929823 0.248182 ] [ 0.978838 0.429823 0.251818 ] [ 0 0 0.5 ] [ 0.5 0.5 0 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.922632 0.972278 0.84186 ] [ 0.577368 0.472278 0.65814 ] [ 0.077368 0.027722 0.15814 ] [ 0.422632 0.527722 0.34186 ] [ 0.201533 0.880994 0.966135 ] [ 0.298467 0.380994 0.533865 ] [ 0.798467 0.119006 0.033865 ] [ 0.701533 0.619006 0.466135 ] [ 0.885743 0.806935 0.044308 ] [ 0.614257 0.306935 0.455692 ] [ 0.114257 0.193065 0.955692 ] [ 0.385743 0.693065 0.544308 ] [ 0.873654 0.95217 0.74489 ] [ 0.626346 0.45217 0.75511 ] [ 0.126346 0.04783 0.25511 ] [ 0.373654 0.54783 0.24489 ] [ 0.326306 0.809471 0.943526 ] [ 0.173694 0.309471 0.556474 ] [ 0.673694 0.190529 0.056474 ] [ 0.826306 0.690529 0.443526 ] [ 0.814347 0.689048 0.072299 ] [ 0.685653 0.189048 0.427701 ] [ 0.185653 0.310952 0.927701 ] [ 0.314347 0.810952 0.572299 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "Rb" "Rb" "Fe" "Fe" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.85765370635 "source-unit" "angstrom" } "b" { "source-value" 8.35668032 "source-unit" "angstrom" } "c" { "source-value" 11.3894956844 "source-unit" "angstrom" } "beta" { "source-value" 90.455324674 "source-unit" "degree" } }