{ "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" [ [ 0.113234 0 0.509539 ] [ 0.12607 0 0.019386 ] [ 0.017933 0 0.679149 ] [ 0.78062 0.5 0.134784 ] [ 0.199395 0 0.346581 ] [ 0.800605 0 0.653419 ] [ 0 0 0 ] [ 0.886766 0 0.490461 ] [ 0.87393 0 0.980614 ] [ 0.982067 0 0.320851 ] [ 0.21938 0.5 0.865216 ] [ 0.613234 0.5 0.509539 ] [ 0.62607 0.5 0.019386 ] [ 0.517933 0.5 0.679149 ] [ 0.28062 0 0.134784 ] [ 0.699395 0.5 0.346581 ] [ 0.300605 0.5 0.653419 ] [ 0.5 0.5 0 ] [ 0.386766 0.5 0.490461 ] [ 0.37393 0.5 0.980614 ] [ 0.482067 0.5 0.320851 ] [ 0.71938 0 0.865216 ] [ 0.90054 0.5 0.254024 ] [ 0.781611 0 0.328656 ] [ 0.046024 0.5 0.240292 ] [ 0.218389 0 0.671344 ] [ 0.953976 0.5 0.759708 ] [ 0.09946 0.5 0.745976 ] [ 0.40054 0 0.254024 ] [ 0.281611 0.5 0.328656 ] [ 0.546024 0 0.240292 ] [ 0.718389 0.5 0.671344 ] [ 0.453976 0 0.759708 ] [ 0.59946 0 0.745976 ] [ 0.953511 0.5 0.120216 ] [ 0.807292 0.5 0.455881 ] [ 0.192708 0.5 0.544119 ] [ 0.913487 0 0.764285 ] [ 0.146999 0 0.782765 ] [ 0.046489 0.5 0.879784 ] [ 0.20662 0.5 0.143248 ] [ 0.958024 0.5 0.493674 ] [ 0.041976 0.5 0.506326 ] [ 0.853001 0 0.217235 ] [ 0.086513 0 0.235715 ] [ 0.79338 0.5 0.856752 ] [ 0.453511 0 0.120216 ] [ 0.307292 0 0.455881 ] [ 0.692708 0 0.544119 ] [ 0.413487 0.5 0.764285 ] [ 0.646999 0.5 0.782765 ] [ 0.546489 0 0.879784 ] [ 0.70662 0 0.143248 ] [ 0.458024 0 0.493674 ] [ 0.541976 0 0.506326 ] [ 0.353001 0.5 0.217235 ] [ 0.586513 0.5 0.235715 ] [ 0.29338 0 0.856752 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 34.7025128614 "source-unit" "angstrom" } "b" { "source-value" 4.97348308466 "source-unit" "angstrom" } "c" { "source-value" 13.4221589104 "source-unit" "angstrom" } "beta" { "source-value" 109.767774091 "source-unit" "degree" } }