{ "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 0.177249 0.75 ] [ 0 0.822751 0.25 ] [ 0.5 0.677249 0.75 ] [ 0.5 0.322751 0.25 ] [ 0.279832 0.141609 0.561189 ] [ 0.720168 0.141609 0.938811 ] [ 0.279832 0.858391 0.061189 ] [ 0.720168 0.858391 0.438811 ] [ 0.779832 0.641609 0.561189 ] [ 0.220168 0.641609 0.938811 ] [ 0.779832 0.358391 0.061189 ] [ 0.220168 0.358391 0.438811 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "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" 6.62797337888 "source-unit" "angstrom" } "b" { "source-value" 4.16119542175 "source-unit" "angstrom" } "c" { "source-value" 7.45456743686 "source-unit" "angstrom" } "beta" { "source-value" 107.306840094 "source-unit" "degree" } }