{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I-43d" } "basis-atom-coordinates" { "source-value" [ [ 0.79989 0.79989 0.79989 ] [ 0.54989 0.45011 0.95011 ] [ 0.45011 0.95011 0.54989 ] [ 0.95011 0.54989 0.45011 ] [ 0.20011 0.70011 0.79989 ] [ 0.70011 0.79989 0.20011 ] [ 0.79989 0.20011 0.70011 ] [ 0.04989 0.04989 0.04989 ] [ 0.29989 0.29989 0.29989 ] [ 0.04989 0.95011 0.45011 ] [ 0.95011 0.45011 0.04989 ] [ 0.45011 0.04989 0.95011 ] [ 0.70011 0.20011 0.29989 ] [ 0.20011 0.29989 0.70011 ] [ 0.29989 0.70011 0.20011 ] [ 0.54989 0.54989 0.54989 ] [ 0.038313 0 0.75 ] [ 0.211687 0 0.75 ] [ 0.75 0.788313 0.5 ] [ 0.5 0.75 0.788313 ] [ 0.75 0.211687 0 ] [ 0 0.75 0.211687 ] [ 0.961687 0.5 0.75 ] [ 0.5 0.75 0.961687 ] [ 0.788313 0.5 0.75 ] [ 0.75 0.961687 0.5 ] [ 0.75 0.038313 0 ] [ 0 0.75 0.038313 ] [ 0.538313 0.5 0.25 ] [ 0.711687 0.5 0.25 ] [ 0.25 0.288313 0 ] [ 0 0.25 0.288313 ] [ 0.25 0.711687 0.5 ] [ 0.5 0.25 0.711687 ] [ 0.461687 0 0.25 ] [ 0 0.25 0.461687 ] [ 0.288313 0 0.25 ] [ 0.25 0.461687 0 ] [ 0.25 0.538313 0.5 ] [ 0.5 0.25 0.538313 ] ] } "species" { "source-value" [ "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.70311216665 "source-unit" "angstrom" } }