{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cm" } "basis-atom-coordinates" { "source-value" [ [ 0.001103 0 0.999691 ] [ 0.906552 0.5 0.204878 ] [ 0.806801 0 0.400053 ] [ 0.201888 0 0.098024 ] [ 0.20259 0 0.601259 ] [ 0.109023 0.5 0.302324 ] [ 0.095601 0.5 0.797385 ] [ 0.897978 0.5 0.699763 ] [ 0.003156 0 0.497808 ] [ 0.796839 0 0.899662 ] [ 0.501103 0.5 0.999691 ] [ 0.406552 0 0.204878 ] [ 0.306801 0.5 0.400053 ] [ 0.701888 0.5 0.098024 ] [ 0.70259 0.5 0.601259 ] [ 0.609023 0 0.302324 ] [ 0.595601 0 0.797385 ] [ 0.397978 0 0.699763 ] [ 0.503156 0.5 0.497808 ] [ 0.296839 0.5 0.899662 ] [ 0.048653 0 0.773467 ] [ 0.156043 0 0.327546 ] [ 0.953398 0 0.230347 ] [ 0.24925 0 0.874382 ] [ 0.854882 0.5 0.420294 ] [ 0.548653 0.5 0.773467 ] [ 0.656043 0.5 0.327546 ] [ 0.453398 0.5 0.230347 ] [ 0.74925 0.5 0.874382 ] [ 0.354882 0 0.420294 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 28.08538091 "source-unit" "angstrom" } "b" { "source-value" 3.96827678 "source-unit" "angstrom" } "c" { "source-value" 7.88607864 "source-unit" "angstrom" } "beta" { "source-value" 97.84604973 "source-unit" "degree" } }