{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Ccmm" } "basis-atom-coordinates" { "source-value" [ [ 0 0.348578 0.75 ] [ 0 0.651422 0.25 ] [ 0.5 0.848578 0.75 ] [ 0.5 0.151422 0.25 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.764398 0.093918 0.75 ] [ 0.235602 0.906082 0.25 ] [ 0.235602 0.093918 0.75 ] [ 0.764398 0.906082 0.25 ] [ 0.264398 0.593918 0.75 ] [ 0.735602 0.406082 0.25 ] [ 0.735602 0.593918 0.75 ] [ 0.264398 0.406082 0.25 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Pd" "Pd" "Pd" "Pd" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.86279503839 "source-unit" "angstrom" } "b" { "source-value" 10.7784202002 "source-unit" "angstrom" } "c" { "source-value" 5.73698366 "source-unit" "angstrom" } }