{ "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" [ [ 0.749849 0.575096 0.756365 ] [ 0.250151 0.075096 0.743635 ] [ 0.250151 0.424904 0.243635 ] [ 0.749849 0.924904 0.256365 ] [ 0.250988 0.754065 0.985741 ] [ 0.749012 0.254065 0.514259 ] [ 0.749012 0.245935 0.014259 ] [ 0.250988 0.745935 0.485741 ] [ 0.751446 0.568378 0.252316 ] [ 0.248554 0.068378 0.247684 ] [ 0.248554 0.431622 0.747684 ] [ 0.751446 0.931622 0.752316 ] [ 0.146756 0.541283 0.89286 ] [ 0.853244 0.041283 0.60714 ] [ 0.853244 0.458717 0.10714 ] [ 0.146756 0.958717 0.39286 ] [ 0.354304 0.960103 0.105033 ] [ 0.645696 0.460103 0.394967 ] [ 0.645696 0.039897 0.894967 ] [ 0.354304 0.539897 0.605033 ] [ 0.942786 0.694058 0.419847 ] [ 0.057214 0.194058 0.080153 ] [ 0.057214 0.305942 0.580153 ] [ 0.942786 0.805942 0.919847 ] [ 0.248982 0.683055 0.25025 ] [ 0.751018 0.183055 0.24975 ] [ 0.751018 0.316945 0.74975 ] [ 0.248982 0.816945 0.75025 ] [ 0.560311 0.693937 0.083998 ] [ 0.439689 0.193937 0.416002 ] [ 0.439689 0.306063 0.916002 ] [ 0.560311 0.806063 0.583998 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ti" "Ti" "Ti" "Ti" "Ge" "Ge" "Ge" "Ge" "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" 6.77137990909 "source-unit" "angstrom" } "b" { "source-value" 8.96593773 "source-unit" "angstrom" } "c" { "source-value" 7.27788887404 "source-unit" "angstrom" } "beta" { "source-value" 114.303465947 "source-unit" "degree" } }