{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "instance-id" 1 "space-group" { "source-value" "P3m1" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.977107 ] [ 0.333333 0.666667 0.999149 ] [ 0.333333 0.666667 0.810473 ] [ 0.666667 0.333333 0.832113 ] [ 0.666667 0.333333 0.645031 ] [ 0 0 0.479478 ] [ 0.333333 0.666667 0.688977 ] [ 0.333333 0.666667 0.312911 ] [ 0.666667 0.333333 0.520875 ] [ 0.666667 0.333333 0.145921 ] [ 0 0 0.354392 ] [ 0.333333 0.666667 0.186955 ] [ 0.495132 0.990264 0.917018 ] [ 0.495132 0.504868 0.917018 ] [ 0.830785 0.66157 0.749567 ] [ 0.009736 0.504868 0.917018 ] [ 0.830785 0.169215 0.749567 ] [ 0 0 0.857105 ] [ 0 0 0.666495 ] [ 0.16672 0.33344 0.583496 ] [ 0.33843 0.169215 0.749567 ] [ 0.16672 0.83328 0.583496 ] [ 0.333333 0.666667 0.500148 ] [ 0.499851 0.999702 0.41684 ] [ 0.66656 0.83328 0.583496 ] [ 0.499851 0.500149 0.41684 ] [ 0.334068 0.167034 0.250282 ] [ 0.666667 0.333333 0.333764 ] [ 0.832966 0.665932 0.250282 ] [ 0.000298 0.500149 0.41684 ] [ 0.832966 0.167034 0.250282 ] [ 0.672019 0.836009 0.083756 ] [ 0 0 0.167643 ] [ 0.163991 0.327981 0.083756 ] [ 0.163991 0.836009 0.083756 ] [ 0.666667 0.333333 0.021553 ] [ 0.180485 0.819515 0.953305 ] [ 0.333333 0.666667 0.880036 ] [ 0.180485 0.360969 0.953305 ] [ 0.639031 0.819515 0.953305 ] [ 0.513063 0.486937 0.785381 ] [ 0.346992 0.173496 0.87913 ] [ 0.666667 0.333333 0.955945 ] [ 0.826504 0.653008 0.87913 ] [ 0.666667 0.333333 0.713465 ] [ 0.513063 0.026125 0.785381 ] [ 0.826504 0.173496 0.87913 ] [ 0.973875 0.486937 0.785381 ] [ 0.851658 0.148342 0.622731 ] [ 0.70843 0.854215 0.711244 ] [ 0.145785 0.29157 0.711244 ] [ 0 0 0.791876 ] [ 0 0 0.548537 ] [ 0.851658 0.703316 0.622731 ] [ 0.145785 0.854215 0.711244 ] [ 0.296684 0.148342 0.622731 ] [ 0.184635 0.815365 0.455959 ] [ 0.036456 0.518228 0.544003 ] [ 0.481772 0.963544 0.544003 ] [ 0.184635 0.36927 0.455959 ] [ 0.333333 0.666667 0.618901 ] [ 0.333333 0.666667 0.381801 ] [ 0.481772 0.518228 0.544003 ] [ 0.63073 0.815365 0.455959 ] [ 0.518008 0.481992 0.289151 ] [ 0.369751 0.184875 0.377028 ] [ 0.666667 0.333333 0.21494 ] [ 0.815125 0.630249 0.377028 ] [ 0.666667 0.333333 0.451406 ] [ 0.518008 0.036017 0.289151 ] [ 0.815125 0.184875 0.377028 ] [ 0.963983 0.481992 0.289151 ] [ 0.852426 0.147574 0.123302 ] [ 0.702215 0.851107 0.210379 ] [ 0.148893 0.297785 0.210379 ] [ 0 0 0.28462 ] [ 0 0 0.048052 ] [ 0.852426 0.704852 0.123302 ] [ 0.148893 0.851107 0.210379 ] [ 0.295148 0.147574 0.123302 ] [ 0.005687 0.502843 0.045589 ] [ 0.497157 0.994313 0.045589 ] [ 0.333333 0.666667 0.115849 ] [ 0.497157 0.502843 0.045589 ] ] } "species" { "source-value" [ "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "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" "O" "O" "O" "O" ] } "a" { "source-value" 5.77074368121 "source-unit" "angstrom" } "c" { "source-value" 28.334061608 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 7.0950363125 "source-unit" "eV" } }