{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4_2/n" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.75 0.709367 ] [ 0.75 0.25 0.790633 ] [ 0.75 0.25 0.290633 ] [ 0.25 0.75 0.209367 ] [ 0.07097 0.17646 0.463119 ] [ 0.742671 0.555176 0.078699 ] [ 0.839578 0.251859 0.026253 ] [ 0.75 0.75 0.027087 ] [ 0.555176 0.757329 0.421301 ] [ 0.757329 0.944824 0.078699 ] [ 0.242671 0.055176 0.921301 ] [ 0.92903 0.82354 0.536881 ] [ 0.257329 0.444824 0.921301 ] [ 0.75 0.75 0.472913 ] [ 0.25 0.25 0.972913 ] [ 0.339578 0.751859 0.973747 ] [ 0.17646 0.42903 0.036881 ] [ 0.57097 0.67646 0.536881 ] [ 0.42903 0.32354 0.463119 ] [ 0.248141 0.839578 0.473747 ] [ 0.82354 0.57097 0.963119 ] [ 0.444824 0.242671 0.578699 ] [ 0.160422 0.748141 0.973747 ] [ 0.055176 0.257329 0.578699 ] [ 0.251859 0.660422 0.473747 ] [ 0.32354 0.07097 0.036881 ] [ 0.660422 0.248141 0.026253 ] [ 0.67646 0.92903 0.963119 ] [ 0.25 0.25 0.527087 ] [ 0.944824 0.742671 0.421301 ] [ 0.751859 0.160422 0.526253 ] [ 0.748141 0.339578 0.526253 ] [ 0.023734 0.454216 0.197054 ] [ 0.976014 0.533325 0.299569 ] [ 0.954216 0.976266 0.697054 ] [ 0.545784 0.523734 0.697054 ] [ 0.476266 0.045784 0.197054 ] [ 0.966675 0.976014 0.200431 ] [ 0.976266 0.545784 0.802946 ] [ 0.466675 0.476014 0.799569 ] [ 0.476014 0.033325 0.700431 ] [ 0.033325 0.023986 0.799569 ] [ 0.523986 0.966675 0.299569 ] [ 0.454216 0.476266 0.302946 ] [ 0.045784 0.023734 0.302946 ] [ 0.023986 0.466675 0.700431 ] [ 0.523734 0.954216 0.802946 ] [ 0.533325 0.523986 0.200431 ] [ 0.374747 0.970072 0.646462 ] [ 0.029928 0.874747 0.146462 ] [ 0.341599 0.54134 0.82138 ] [ 0.623394 0.697307 0.468369 ] [ 0.75 0.25 0.481251 ] [ 0.658401 0.45866 0.17862 ] [ 0.95866 0.341599 0.67862 ] [ 0.04134 0.658401 0.32138 ] [ 0.75 0.25 0.981251 ] [ 0.663069 0.450801 0.671089 ] [ 0.125253 0.529928 0.646462 ] [ 0.336931 0.549199 0.328911 ] [ 0.470072 0.625253 0.146462 ] [ 0.366953 0.985492 0.146925 ] [ 0.25 0.75 0.018749 ] [ 0.45866 0.841599 0.32138 ] [ 0.514508 0.366953 0.353075 ] [ 0.25 0.75 0.518749 ] [ 0.633047 0.014508 0.853075 ] [ 0.802693 0.623394 0.031631 ] [ 0.133047 0.514508 0.146925 ] [ 0.625253 0.029928 0.353538 ] [ 0.014508 0.866953 0.646925 ] [ 0.549199 0.163069 0.171089 ] [ 0.049199 0.663069 0.828911 ] [ 0.376606 0.302693 0.531631 ] [ 0.841599 0.04134 0.17862 ] [ 0.836931 0.049199 0.671089 ] [ 0.697307 0.876606 0.031631 ] [ 0.866953 0.485492 0.853075 ] [ 0.970072 0.125253 0.853538 ] [ 0.985492 0.133047 0.353075 ] [ 0.529928 0.374747 0.853538 ] [ 0.302693 0.123394 0.968369 ] [ 0.158401 0.95866 0.82138 ] [ 0.950801 0.336931 0.171089 ] [ 0.874747 0.470072 0.353538 ] [ 0.485492 0.633047 0.646925 ] [ 0.197307 0.376606 0.968369 ] [ 0.54134 0.158401 0.67862 ] [ 0.450801 0.836931 0.828911 ] [ 0.163069 0.950801 0.328911 ] [ 0.123394 0.197307 0.531631 ] [ 0.876606 0.802693 0.468369 ] ] } "species" { "source-value" [ "Y" "Y" "Y" "Y" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 8.81162956 "source-unit" "angstrom" } "c" { "source-value" 12.8118565 "source-unit" "angstrom" } }