{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "F-43m" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.75 0.75 ] [ 0.25 0.25 0.25 ] [ 0.75 0.75 0.25 ] [ 0.75 0.25 0.75 ] [ 0 0 0 ] [ 0 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0.5 0.5 0 ] [ 0.5 0 0 ] [ 0.5 0.5 0.5 ] [ 0 0 0.5 ] [ 0 0.5 0 ] [ 0 0 0.304214 ] [ 0.5 0.195786 0 ] [ 0.695786 0 0 ] [ 0.304214 0 0 ] [ 0.5 0.804214 0 ] [ 0 0 0.695786 ] [ 0 0.5 0.804214 ] [ 0.5 0.695786 0.5 ] [ 0.695786 0.5 0.5 ] [ 0.304214 0.5 0.5 ] [ 0.5 0.304214 0.5 ] [ 0 0.5 0.195786 ] [ 0.5 0 0.804214 ] [ 0 0.195786 0.5 ] [ 0.195786 0 0.5 ] [ 0.804214 0 0.5 ] [ 0 0.804214 0.5 ] [ 0.5 0 0.195786 ] [ 0.5 0.5 0.304214 ] [ 0 0.695786 0 ] [ 0.195786 0.5 0 ] [ 0.804214 0.5 0 ] [ 0 0.304214 0 ] [ 0.5 0.5 0.695786 ] [ 0 0 0.188798 ] [ 0 0.811202 0 ] [ 0.811202 0 0 ] [ 0.188798 0 0 ] [ 0 0.188798 0 ] [ 0 0 0.811202 ] [ 0 0.5 0.688798 ] [ 0 0.311202 0.5 ] [ 0.811202 0.5 0.5 ] [ 0.188798 0.5 0.5 ] [ 0 0.688798 0.5 ] [ 0 0.5 0.311202 ] [ 0.5 0 0.688798 ] [ 0.5 0.811202 0.5 ] [ 0.311202 0 0.5 ] [ 0.688798 0 0.5 ] [ 0.5 0.188798 0.5 ] [ 0.5 0 0.311202 ] [ 0.5 0.5 0.188798 ] [ 0.5 0.311202 0 ] [ 0.311202 0.5 0 ] [ 0.688798 0.5 0 ] [ 0.5 0.688798 0 ] [ 0.5 0.5 0.811202 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Mn" "Mn" "Mn" "Mn" "Cr" "Cr" "Cr" "Cr" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 10.2079079819 "source-unit" "angstrom" } }