{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P6_3mc" } "basis-atom-coordinates" { "source-value" [ [ 0.488449 0.244225 0.256851 ] [ 0.089359 0.910641 0.255862 ] [ 0.002303 0.667371 0.009327 ] [ 0.845947 0.422973 0.765601 ] [ 0.244225 0.755775 0.756851 ] [ 0.422973 0.577027 0.265601 ] [ 0.577027 0.154053 0.765601 ] [ 0.667371 0.665068 0.509327 ] [ 0.755775 0.511551 0.256851 ] [ 0.089359 0.178718 0.255862 ] [ 0.244225 0.488449 0.756851 ] [ 0.577027 0.422973 0.765601 ] [ 0.334932 0.332629 0.509327 ] [ 0.002303 0.334932 0.009327 ] [ 0.665068 0.997697 0.009327 ] [ 0.997697 0.665068 0.509327 ] [ 0.422973 0.845947 0.265601 ] [ 0.332629 0.334932 0.009327 ] [ 0.154053 0.577027 0.265601 ] [ 0.821282 0.910641 0.255862 ] [ 0.997697 0.332629 0.509327 ] [ 0.332629 0.997697 0.009327 ] [ 0.910641 0.089359 0.755862 ] [ 0.755775 0.244225 0.256851 ] [ 0.667371 0.002303 0.509327 ] [ 0.910641 0.821282 0.755862 ] [ 0.665068 0.667371 0.009327 ] [ 0.511551 0.755775 0.756851 ] [ 0.178718 0.089359 0.755862 ] [ 0.334932 0.002303 0.509327 ] [ 0.923164 0.461582 0.261983 ] [ 0.128883 0.871117 0.745995 ] [ 0.871117 0.742233 0.245995 ] [ 0.871117 0.128883 0.245995 ] [ 0.204305 0.408609 0.269053 ] [ 0.742233 0.871117 0.745995 ] [ 0.128883 0.257767 0.745995 ] [ 0.204305 0.795695 0.269053 ] [ 0.538418 0.461582 0.261983 ] [ 0.795695 0.204305 0.769053 ] [ 0.076836 0.538418 0.761983 ] [ 0.257767 0.128883 0.245995 ] [ 0.591391 0.795695 0.269053 ] [ 0.795695 0.591391 0.769053 ] [ 0.408609 0.204305 0.769053 ] [ 0.461582 0.538418 0.761983 ] [ 0.538418 0.076836 0.261983 ] [ 0.461582 0.923164 0.761983 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 16.4444021818 "source-unit" "angstrom" } "c" { "source-value" 6.91977838 "source-unit" "angstrom" } }