{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0 0.060246 0.25 ] [ 0 0.939754 0.75 ] [ 0.5 0.560246 0.25 ] [ 0.5 0.439754 0.75 ] [ 0.726965 0.218699 0.309066 ] [ 0.273035 0.218699 0.190934 ] [ 0.727921 0.910596 0.323709 ] [ 0.272079 0.910596 0.176291 ] [ 0.272079 0.089404 0.676291 ] [ 0.727921 0.089404 0.823709 ] [ 0.726965 0.781301 0.809066 ] [ 0.273035 0.781301 0.690934 ] [ 0.226965 0.718699 0.309066 ] [ 0.773035 0.718699 0.190934 ] [ 0.227921 0.410596 0.323709 ] [ 0.772079 0.410596 0.176291 ] [ 0.772079 0.589404 0.676291 ] [ 0.227921 0.589404 0.823709 ] [ 0.226965 0.281301 0.809066 ] [ 0.773035 0.281301 0.690934 ] ] } "species" { "source-value" [ "Cr" "Cr" "Cr" "Cr" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.197157 "source-unit" "angstrom" } "b" { "source-value" 10.75897536 "source-unit" "angstrom" } "c" { "source-value" 5.72203848 "source-unit" "angstrom" } "beta" { "source-value" 110.42741691 "source-unit" "degree" } }