{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pa3" } "basis-atom-coordinates" { "source-value" [ [ 0.029016 0.005694 0.249029 ] [ 0.249029 0.029016 0.005694 ] [ 0.005694 0.249029 0.029016 ] [ 0.494306 0.750972 0.529016 ] [ 0.749028 0.470984 0.994306 ] [ 0.994306 0.749028 0.470984 ] [ 0.250972 0.970984 0.505694 ] [ 0.750972 0.529016 0.494306 ] [ 0.505694 0.250972 0.970984 ] [ 0.529016 0.494306 0.750972 ] [ 0.970984 0.505694 0.250972 ] [ 0.470984 0.994306 0.749028 ] [ 0.970984 0.994306 0.750972 ] [ 0.750972 0.970984 0.994306 ] [ 0.994306 0.750972 0.970984 ] [ 0.505694 0.249029 0.470984 ] [ 0.250972 0.529016 0.005694 ] [ 0.005694 0.250972 0.529016 ] [ 0.749028 0.029016 0.494306 ] [ 0.249029 0.470984 0.505694 ] [ 0.494306 0.749028 0.029016 ] [ 0.470984 0.505694 0.249029 ] [ 0.029016 0.494306 0.749028 ] [ 0.529016 0.005694 0.250972 ] [ 0.778452 0.221548 0.721548 ] [ 0.721548 0.778452 0.221548 ] [ 0.221548 0.721548 0.778452 ] [ 0.278452 0.278452 0.278452 ] [ 0.221548 0.778452 0.278452 ] [ 0.278452 0.221548 0.778452 ] [ 0.778452 0.278452 0.221548 ] [ 0.721548 0.721548 0.721548 ] [ 0.892479 0.107521 0.607521 ] [ 0.607521 0.892479 0.107521 ] [ 0.107521 0.607521 0.892479 ] [ 0.392479 0.392479 0.392479 ] [ 0.107521 0.892479 0.392479 ] [ 0.392479 0.107521 0.892479 ] [ 0.892479 0.392479 0.107521 ] [ 0.607521 0.607521 0.607521 ] [ 0.558853 0.058853 0.441147 ] [ 0.441147 0.558853 0.058853 ] [ 0.058853 0.441147 0.558853 ] [ 0.941147 0.941147 0.941147 ] [ 0.441147 0.941147 0.558853 ] [ 0.558853 0.441147 0.941147 ] [ 0.941147 0.558853 0.441147 ] [ 0.058853 0.058853 0.058853 ] [ 0.237404 0.184324 0.567937 ] [ 0.567937 0.237404 0.184324 ] [ 0.184324 0.567937 0.237404 ] [ 0.315676 0.432063 0.737404 ] [ 0.067937 0.262596 0.815676 ] [ 0.815676 0.067937 0.262596 ] [ 0.932063 0.762596 0.684324 ] [ 0.432063 0.737404 0.315676 ] [ 0.684324 0.932063 0.762596 ] [ 0.737404 0.315676 0.432063 ] [ 0.762596 0.684324 0.932063 ] [ 0.262596 0.815676 0.067937 ] [ 0.762596 0.815676 0.432063 ] [ 0.432063 0.762596 0.815676 ] [ 0.815676 0.432063 0.762596 ] [ 0.684324 0.567937 0.262596 ] [ 0.932063 0.737404 0.184324 ] [ 0.184324 0.932063 0.737404 ] [ 0.067937 0.237404 0.315676 ] [ 0.567937 0.262596 0.684324 ] [ 0.315676 0.067937 0.237404 ] [ 0.262596 0.684324 0.567937 ] [ 0.237404 0.315676 0.067937 ] [ 0.737404 0.184324 0.932063 ] ] } "species" { "source-value" [ "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 13.91073065 "source-unit" "angstrom" } }