{ "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 0.739257 0.5 ] [ 0 0.260743 0.5 ] [ 0.260496 0 0.514891 ] [ 0.739504 0 0.485109 ] [ 0.5 0.239257 0.5 ] [ 0.5 0.760743 0.5 ] [ 0.760496 0.5 0.514891 ] [ 0.239504 0.5 0.485109 ] [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.800569 0.241777 0.766552 ] [ 0.199431 0.241777 0.233448 ] [ 0.199431 0.758223 0.233448 ] [ 0.800569 0.758223 0.766552 ] [ 0.949679 0.5 0.233998 ] [ 0.050321 0.5 0.766002 ] [ 0.963527 0 0.250189 ] [ 0.036473 0 0.749811 ] [ 0.300569 0.741777 0.766552 ] [ 0.699431 0.741777 0.233448 ] [ 0.699431 0.258223 0.233448 ] [ 0.300569 0.258223 0.766552 ] [ 0.449679 0 0.233998 ] [ 0.550321 0 0.766002 ] [ 0.463527 0.5 0.250189 ] [ 0.536473 0.5 0.749811 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Fe" "Fe" "S" "S" "S" "S" "S" "S" "S" "S" "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" 11.6755316763 "source-unit" "angstrom" } "b" { "source-value" 6.78191695626 "source-unit" "angstrom" } "c" { "source-value" 8.02618628753 "source-unit" "angstrom" } "beta" { "source-value" 136.062323233 "source-unit" "degree" } }