{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" "instance-id" 1 "space-group" { "source-value" "R-3m" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.5 ] [ 0.666667 0.333333 0.833333 ] [ 0.333333 0.666667 0.166667 ] [ 0.323367 0.161683 0.358181 ] [ 0.990034 0.495017 0.691515 ] [ 0.6567 0.82835 0.024848 ] [ 0.838317 0.676633 0.358181 ] [ 0.504983 0.009966 0.691515 ] [ 0.17165 0.3433 0.024848 ] [ 0.838317 0.161683 0.358181 ] [ 0.504983 0.495017 0.691515 ] [ 0.17165 0.82835 0.024848 ] [ 0.161683 0.838317 0.641819 ] [ 0.82835 0.17165 0.975152 ] [ 0.495017 0.504983 0.308485 ] [ 0.676633 0.838317 0.641819 ] [ 0.3433 0.17165 0.975152 ] [ 0.009966 0.504983 0.308485 ] [ 0.161683 0.323367 0.641819 ] [ 0.82835 0.6567 0.975152 ] [ 0.495017 0.990034 0.308485 ] [ 0.789532 0.894766 0.886892 ] [ 0.456199 0.228099 0.220226 ] [ 0.122865 0.561433 0.553559 ] [ 0.105234 0.210468 0.886892 ] [ 0.771901 0.543801 0.220226 ] [ 0.438567 0.877135 0.553559 ] [ 0.105234 0.894766 0.886892 ] [ 0.771901 0.228099 0.220226 ] [ 0.438567 0.561433 0.553559 ] [ 0.894766 0.105234 0.113108 ] [ 0.561433 0.438567 0.446441 ] [ 0.228099 0.771901 0.779774 ] [ 0.210468 0.105234 0.113108 ] [ 0.877135 0.438567 0.446441 ] [ 0.543801 0.771901 0.779774 ] [ 0.894766 0.789532 0.113108 ] [ 0.561433 0.122865 0.446441 ] [ 0.228099 0.456199 0.779774 ] [ 0 0 0.380921 ] [ 0.666667 0.333333 0.714254 ] [ 0.333333 0.666667 0.047588 ] [ 0 0 0.619079 ] [ 0.666667 0.333333 0.952412 ] [ 0.333333 0.666667 0.285746 ] ] } "species" { "source-value" [ "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "C" "C" "C" "C" "C" "C" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.65926244953 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }