{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "instance-id" 1 "space-group" { "source-value" "P-3m1" } "basis-atom-coordinates" { "source-value" [ [ 0.333333 0.666667 0.955393 ] [ 0.333333 0.666667 0.331754 ] [ 0.5 0.5 0.5 ] [ 0.665685 0.832842 0.165512 ] [ 0.832842 0.665685 0.834488 ] [ 0.832842 0.167158 0.834488 ] [ 0 0 0.627593 ] [ 0 0.5 0.5 ] [ 0 0 0.372407 ] [ 0 0 0 ] [ 0.167158 0.334315 0.165512 ] [ 0.167158 0.832842 0.165512 ] [ 0.334315 0.167158 0.834488 ] [ 0.5 0 0.5 ] [ 0.666667 0.333333 0.668246 ] [ 0.666667 0.333333 0.044607 ] [ 0.333333 0.666667 0.087093 ] [ 0.645695 0.822847 0.41708 ] [ 0.688486 0.844243 0.913084 ] [ 0.822847 0.645695 0.58292 ] [ 0.822847 0.177153 0.58292 ] [ 0.844243 0.155757 0.086916 ] [ 0.844243 0.688486 0.086916 ] [ 0 0 0.759521 ] [ 0 0 0.240479 ] [ 0.155757 0.844243 0.913084 ] [ 0.155757 0.311514 0.913084 ] [ 0.177153 0.822847 0.41708 ] [ 0.177153 0.354305 0.41708 ] [ 0.311514 0.155757 0.086916 ] [ 0.354305 0.177153 0.58292 ] [ 0.666667 0.333333 0.912907 ] [ 0.053237 0.526619 0.241535 ] [ 0.333333 0.666667 0.560496 ] [ 0.473381 0.526619 0.241535 ] [ 0.473381 0.946763 0.241535 ] [ 0.526619 0.053237 0.758465 ] [ 0.526619 0.473381 0.758465 ] [ 0.666667 0.333333 0.439504 ] [ 0.946763 0.473381 0.758465 ] ] } "species" { "source-value" [ "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "O" "O" "O" "O" "O" "O" "O" "O" ] } "a" { "source-value" 6.42986669 "source-unit" "angstrom" } "c" { "source-value" 15.73057215 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 10.47092486225 "source-unit" "eV" } }