{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Fmmm" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.143651 ] [ 0 0 0.856349 ] [ 0 0.5 0.643651 ] [ 0 0.5 0.356349 ] [ 0.5 0 0.643651 ] [ 0.5 0 0.356349 ] [ 0.5 0.5 0.143651 ] [ 0.5 0.5 0.856349 ] [ 0.5 0.161661 0.870396 ] [ 0.5 0.838339 0.129604 ] [ 0.5 0.161661 0.129604 ] [ 0.5 0.838339 0.870396 ] [ 0.5 0.661661 0.370396 ] [ 0.5 0.338339 0.629604 ] [ 0.5 0.661661 0.629604 ] [ 0.5 0.338339 0.370396 ] [ 0 0.161661 0.370396 ] [ 0 0.838339 0.629604 ] [ 0 0.161661 0.629604 ] [ 0 0.838339 0.370396 ] [ 0 0.661661 0.870396 ] [ 0 0.338339 0.129604 ] [ 0 0.661661 0.129604 ] [ 0 0.338339 0.870396 ] [ 0.25 0.75 0.25 ] [ 0.75 0.75 0 ] [ 0.5 0 0 ] [ 0.25 0.75 0 ] [ 0.75 0.75 0.25 ] [ 0.25 0.25 0.75 ] [ 0.75 0.25 0.5 ] [ 0.5 0.5 0.5 ] [ 0.25 0.25 0.5 ] [ 0.75 0.25 0.75 ] [ 0.75 0.75 0.75 ] [ 0.25 0.75 0.5 ] [ 0 0 0.5 ] [ 0.75 0.75 0.5 ] [ 0.25 0.75 0.75 ] [ 0.75 0.25 0.25 ] [ 0.25 0.25 0 ] [ 0 0.5 0 ] [ 0.75 0.25 0 ] [ 0.25 0.25 0.25 ] ] } "species" { "source-value" [ "La" "La" "La" "La" "La" "La" "La" "La" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "Rh" "Rh" "Rh" "Rh" "Rh" "Rh" "Rh" "Rh" "Rh" "Rh" "Rh" "Rh" "Rh" "Rh" "Rh" "Rh" "Rh" "Rh" "Rh" "Rh" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.55161939817 "source-unit" "angstrom" } "b" { "source-value" 10.10527432 "source-unit" "angstrom" } "c" { "source-value" 11.3768141666 "source-unit" "angstrom" } }