{ "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 0.411789 0.75 ] [ 0 0.588211 0.25 ] [ 0.5 0.911789 0.75 ] [ 0.5 0.088211 0.25 ] [ 0.882994 0.860214 0.897721 ] [ 0.882994 0.139786 0.397721 ] [ 0.117006 0.139786 0.102279 ] [ 0.117006 0.860214 0.602279 ] [ 0.382994 0.360214 0.897721 ] [ 0.382994 0.639786 0.397721 ] [ 0.617006 0.639786 0.102279 ] [ 0.617006 0.360214 0.602279 ] [ 0.801641 0.059653 0.825475 ] [ 0.198359 0.059653 0.674525 ] [ 0.198359 0.940347 0.174525 ] [ 0.801641 0.940347 0.325475 ] [ 0.301641 0.559653 0.825475 ] [ 0.698359 0.559653 0.674525 ] [ 0.698359 0.440347 0.174525 ] [ 0.301641 0.440347 0.325475 ] [ 0.941065 0.710101 0.949449 ] [ 0.941065 0.289899 0.449449 ] [ 0.058935 0.710101 0.550551 ] [ 0.058935 0.289899 0.050551 ] [ 0.441065 0.210101 0.949449 ] [ 0.441065 0.789899 0.449449 ] [ 0.558935 0.210101 0.550551 ] [ 0.558935 0.789899 0.050551 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "C" "C" "C" "C" "C" "C" "C" "C" "S" "S" "S" "S" "S" "S" "S" "S" "N" "N" "N" "N" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 10.1810209556 "source-unit" "angstrom" } "b" { "source-value" 6.38397398542 "source-unit" "angstrom" } "c" { "source-value" 7.80107291452 "source-unit" "angstrom" } "beta" { "source-value" 90.7179839012 "source-unit" "degree" } }