{ "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 0.5 ] [ 0.5 0.5 0.5 ] [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.631788 0 0.797699 ] [ 0.368212 0 0.202301 ] [ 0.131788 0.5 0.797699 ] [ 0.868212 0.5 0.202301 ] [ 0.971313 0.732518 0.180576 ] [ 0.028687 0.732518 0.819424 ] [ 0.028687 0.267482 0.819424 ] [ 0.971313 0.267482 0.180576 ] [ 0.235546 0 0.065928 ] [ 0.764454 0 0.934072 ] [ 0.313075 0 0.369831 ] [ 0.686925 0 0.630169 ] [ 0.471313 0.232518 0.180576 ] [ 0.528687 0.232518 0.819424 ] [ 0.528687 0.767482 0.819424 ] [ 0.471313 0.767482 0.180576 ] [ 0.735546 0.5 0.065928 ] [ 0.264454 0.5 0.934072 ] [ 0.813075 0.5 0.369831 ] [ 0.186925 0.5 0.630169 ] ] } "species" { "source-value" [ "K" "K" "Fe" "Fe" "S" "S" "S" "S" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.31415875088 "source-unit" "angstrom" } "b" { "source-value" 5.22220493962 "source-unit" "angstrom" } "c" { "source-value" 8.02342804965 "source-unit" "angstrom" } "beta" { "source-value" 94.7663803936 "source-unit" "degree" } }