{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" "instance-id" 1 "space-group" { "source-value" "R3" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.860792 ] [ 0.666667 0.333333 0.975409 ] [ 0.333333 0.666667 0.993398 ] [ 0.666667 0.333333 0.194125 ] [ 0.333333 0.666667 0.308742 ] [ 0 0 0.326731 ] [ 0.333333 0.666667 0.527458 ] [ 0 0 0.642075 ] [ 0.666667 0.333333 0.660065 ] [ 0.011173 0.67641 0.92469 ] [ 0.665237 0.988827 0.92469 ] [ 0.32359 0.334763 0.92469 ] [ 0.67784 0.009743 0.258023 ] [ 0.331904 0.32216 0.258023 ] [ 0.990257 0.668096 0.258023 ] [ 0.344506 0.343077 0.591357 ] [ 0.99857 0.655494 0.591357 ] [ 0.656923 0.00143 0.591357 ] [ 0.610263 0.588651 0.082511 ] [ 0.411349 0.021613 0.082511 ] [ 0.978387 0.389737 0.082511 ] [ 0.27693 0.921984 0.415844 ] [ 0.078016 0.354946 0.415844 ] [ 0.645054 0.72307 0.415844 ] [ 0.943597 0.255317 0.749177 ] [ 0.744683 0.688279 0.749177 ] [ 0.311721 0.056403 0.749177 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "O" "O" "O" "O" "O" "O" "O" "O" "O" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.22197035 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }