{ "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" [ [ 0.772655 0 0.287317 ] [ 0.227345 0 0.712683 ] [ 0.272655 0.5 0.287317 ] [ 0.727345 0.5 0.712683 ] [ 0.036355 0.239598 0.174116 ] [ 0.963645 0.239598 0.825884 ] [ 0.036355 0.760402 0.174116 ] [ 0.963645 0.760402 0.825884 ] [ 0.35419 0 0.352014 ] [ 0.64581 0 0.647986 ] [ 0.256735 0 0.006873 ] [ 0.743265 0 0.993127 ] [ 0 0.815896 0.5 ] [ 0 0.184104 0.5 ] [ 0.536355 0.739598 0.174116 ] [ 0.463645 0.739598 0.825884 ] [ 0.536355 0.260402 0.174116 ] [ 0.463645 0.260402 0.825884 ] [ 0.85419 0.5 0.352014 ] [ 0.14581 0.5 0.647986 ] [ 0.756735 0.5 0.006873 ] [ 0.243265 0.5 0.993127 ] [ 0.5 0.315896 0.5 ] [ 0.5 0.684104 0.5 ] ] } "species" { "source-value" [ "As" "As" "As" "As" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.61540552511 "source-unit" "angstrom" } "b" { "source-value" 7.83815054454 "source-unit" "angstrom" } "c" { "source-value" 8.59702884492 "source-unit" "angstrom" } "beta" { "source-value" 98.6683920773 "source-unit" "degree" } }