{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0 0.249369 0.75 ] [ 0 0.05245 0.75 ] [ 0.5 0.250631 0.25 ] [ 0 0.94755 0.25 ] [ 0.5 0.749369 0.75 ] [ 0.5 0.55245 0.75 ] [ 0 0.750631 0.25 ] [ 0.5 0.44755 0.25 ] [ 0 0.146554 0.25 ] [ 0 0.853446 0.75 ] [ 0.5 0.646554 0.25 ] [ 0.5 0.353446 0.75 ] [ 0.5 0.152944 0.75 ] [ 0.5 0.954079 0.75 ] [ 0.5 0.847056 0.25 ] [ 0.5 0.045921 0.25 ] [ 0 0.652944 0.75 ] [ 0 0.454079 0.75 ] [ 0 0.347056 0.25 ] [ 0 0.545921 0.25 ] [ 0.752946 0.852505 0.978929 ] [ 0.752946 0.147495 0.478929 ] [ 0.75 0.25 0 ] [ 0.76749 0.942097 0.51443 ] [ 0.76749 0.057903 0.01443 ] [ 0.247054 0.147495 0.021071 ] [ 0.23251 0.942097 0.98557 ] [ 0.247054 0.852505 0.521071 ] [ 0.25 0.25 0.5 ] [ 0.23251 0.057903 0.48557 ] [ 0.252946 0.352505 0.978929 ] [ 0.252946 0.647495 0.478929 ] [ 0.25 0.75 0 ] [ 0.26749 0.442097 0.51443 ] [ 0.26749 0.557903 0.01443 ] [ 0.747054 0.647495 0.021071 ] [ 0.73251 0.442097 0.98557 ] [ 0.747054 0.352505 0.521071 ] [ 0.75 0.75 0.5 ] [ 0.73251 0.557903 0.48557 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Ti" "Ti" "Ti" "Ti" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "O" "O" "O" "O" "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" 5.13522706 "source-unit" "angstrom" } "b" { "source-value" 15.10774596 "source-unit" "angstrom" } "c" { "source-value" 5.13225873 "source-unit" "angstrom" } "beta" { "source-value" 108.09271012 "source-unit" "degree" } }