{ "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" [ [ 0.553946 0.379139 0.883442 ] [ 0.446054 0.620861 0.116558 ] [ 0.567154 0.882011 0.860469 ] [ 0.053946 0.120861 0.383442 ] [ 0.932846 0.382011 0.639531 ] [ 0.067154 0.617989 0.360469 ] [ 0.432846 0.117989 0.139531 ] [ 0.946054 0.879139 0.616558 ] [ 0.865845 0.366409 0.155702 ] [ 0.365845 0.133591 0.655702 ] [ 0.134155 0.633591 0.844298 ] [ 0.634155 0.866409 0.344298 ] [ 0.113024 0.125193 0.912854 ] [ 0.886976 0.874807 0.087146 ] [ 0.386976 0.625193 0.587146 ] [ 0.613024 0.374807 0.412854 ] [ 0.988841 0.510435 0.187622 ] [ 0.511159 0.010435 0.312378 ] [ 0.980925 0.230406 0.20517 ] [ 0.591683 0.359008 0.072495 ] [ 0.488841 0.989565 0.687622 ] [ 0.480925 0.269594 0.70517 ] [ 0.011159 0.489565 0.812378 ] [ 0.519075 0.730406 0.29483 ] [ 0.408317 0.640992 0.927505 ] [ 0.908317 0.859008 0.427505 ] [ 0.091683 0.140992 0.572495 ] [ 0.019075 0.769594 0.79483 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "B" "B" "B" "B" "Cl" "Cl" "Cl" "Cl" "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" 3.98374855888 "source-unit" "angstrom" } "b" { "source-value" 8.75360895 "source-unit" "angstrom" } "c" { "source-value" 12.4368271372 "source-unit" "angstrom" } "beta" { "source-value" 98.051231448 "source-unit" "degree" } }