{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0 0.319928 0.5 ] [ 0 0.680072 0.5 ] [ 0.5 0.819928 0.5 ] [ 0.5 0.180072 0.5 ] [ 0.809424 0.132007 0.425369 ] [ 0.809424 0.867993 0.425369 ] [ 0.618586 0 0.800334 ] [ 0 0.752694 0 ] [ 0 0.247306 0 ] [ 0.381414 0 0.199666 ] [ 0.190576 0.132007 0.574631 ] [ 0.190576 0.867993 0.574631 ] [ 0.309424 0.632007 0.425369 ] [ 0.309424 0.367993 0.425369 ] [ 0.118586 0.5 0.800334 ] [ 0.5 0.252694 0 ] [ 0.5 0.747306 0 ] [ 0.881414 0.5 0.199666 ] [ 0.690576 0.632007 0.574631 ] [ 0.690576 0.367993 0.574631 ] ] } "species" { "source-value" [ "Ba" "Ba" "La" "La" "La" "La" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.834492 "source-unit" "angstrom" } "b" { "source-value" 12.92524594 "source-unit" "angstrom" } "c" { "source-value" 5.51976663 "source-unit" "angstrom" } "beta" { "source-value" 102.97767241 "source-unit" "degree" } }