{ "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" [ [ 0.5 0.06021 0.25 ] [ 0 0.43979 0.75 ] [ 0 0.56021 0.25 ] [ 0.5 0.93979 0.75 ] [ 0.455901 0.596347 0.966276 ] [ 0.044099 0.096347 0.533724 ] [ 0.455901 0.403653 0.466276 ] [ 0.044099 0.903653 0.033724 ] [ 0.955901 0.096347 0.966276 ] [ 0.544099 0.596347 0.533724 ] [ 0.955901 0.903653 0.466276 ] [ 0.544099 0.403653 0.033724 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "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" 15.7695542388 "source-unit" "angstrom" } "b" { "source-value" 4.77725362834 "source-unit" "angstrom" } "c" { "source-value" 9.17150982531 "source-unit" "angstrom" } "beta" { "source-value" 155.505287936 "source-unit" "degree" } }