{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-1" } "basis-atom-coordinates" { "source-value" [ [ 0 0.5 0 ] [ 0.810031 0.802618 0.323623 ] [ 0.335934 0.632026 0.512112 ] [ 0.432504 0.289522 0.084206 ] [ 0.567496 0.710478 0.915794 ] [ 0.664066 0.367974 0.487888 ] [ 0.189969 0.197382 0.676377 ] [ 0.340435 0.890599 0.252454 ] [ 0.659565 0.109401 0.747546 ] [ 0.948172 0.233066 0.238509 ] [ 0.051828 0.766934 0.761491 ] [ 0.447726 0.471858 0.63707 ] [ 0.148796 0.999891 0.833891 ] [ 0.345034 0.814918 0.079462 ] [ 0.225188 0.685146 0.759757 ] [ 0.519043 0.878259 0.352821 ] [ 0.889994 0.670292 0.853202 ] [ 0.480957 0.121741 0.647179 ] [ 0.052406 0.296187 0.410691 ] [ 0.63794 0.890248 0.692772 ] [ 0.851204 0.000109 0.166109 ] [ 0.774812 0.314854 0.240243 ] [ 0.947594 0.703813 0.589309 ] [ 0.552274 0.528142 0.36293 ] [ 0.878363 0.253087 0.7292 ] [ 0.316667 0.409169 0.904469 ] [ 0.654966 0.185082 0.920538 ] [ 0.683333 0.590831 0.095531 ] [ 0.110006 0.329708 0.146798 ] [ 0.36206 0.109752 0.307228 ] [ 0.121637 0.746913 0.2708 ] ] } "species" { "source-value" [ "Ca" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "P" "P" "P" "P" "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" 6.98475379899 "source-unit" "angstrom" } "b" { "source-value" 7.68874634242 "source-unit" "angstrom" } "c" { "source-value" 9.29745412352 "source-unit" "angstrom" } "alpha" { "source-value" 106.953525456 "source-unit" "degree" } "beta" { "source-value" 93.6833074405 "source-unit" "degree" } "gamma" { "source-value" 112.473533422 "source-unit" "degree" } }