{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" "instance-id" 1 "space-group" { "source-value" "R-3" } "basis-atom-coordinates" { "source-value" [ [ 0.666667 0.333333 0.833333 ] [ 0.333333 0.666667 0.166667 ] [ 0 1 0.5 ] [ 0 0 0 ] [ 0.666667 0.333333 0.333333 ] [ 0.333333 0.666667 0.666667 ] [ 0.332411 0.220745 0.916815 ] [ 0.220745 0.888335 0.083185 ] [ 0.888335 0.667589 0.916815 ] [ 0.667589 0.779255 0.083185 ] [ 0.111665 0.332411 0.083185 ] [ 0.779255 0.111665 0.916815 ] [ 0.999077 0.554079 0.250148 ] [ 0.887412 0.221668 0.416519 ] [ 0.555001 0.000923 0.250148 ] [ 0.334256 0.112588 0.416519 ] [ 0.778332 0.665744 0.416519 ] [ 0.445921 0.444999 0.250148 ] [ 0.665744 0.887412 0.583481 ] [ 0.554079 0.555001 0.749852 ] [ 0.221668 0.334256 0.583481 ] [ 0.000923 0.445921 0.749852 ] [ 0.444999 0.999077 0.749852 ] [ 0.112588 0.778332 0.583481 ] ] } "species" { "source-value" [ "Zr" "Zr" "Zr" "Cu" "Cu" "Cu" "F" "F" "F" "F" "F" "F" "F" "F" "F" "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" 5.64539786 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }