{ "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" [ [ 0.528413 0.056827 0.246769 ] [ 0.943173 0.471587 0.246769 ] [ 0.528413 0.471587 0.246769 ] [ 0.471587 0.943173 0.753231 ] [ 0.471587 0.528413 0.753231 ] [ 0.056827 0.528413 0.753231 ] [ 0.666667 0.333333 0.109238 ] [ 0.333333 0.666667 0.890762 ] [ 0.333333 0.666667 0.347655 ] [ 0.666667 0.333333 0.652345 ] [ 0.66843 0.834215 0.145403 ] [ 0.165785 0.834215 0.145403 ] [ 0.165785 0.33157 0.145403 ] [ 0.834215 0.165785 0.854597 ] [ 0.33157 0.165785 0.854597 ] [ 0.834215 0.66843 0.854597 ] [ 0.339363 0.169681 0.370559 ] [ 0.830319 0.169681 0.370559 ] [ 0.830319 0.660637 0.370559 ] [ 0.169681 0.830319 0.629441 ] [ 0.660637 0.830319 0.629441 ] [ 0.169681 0.339363 0.629441 ] ] } "species" { "source-value" [ "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "a" { "source-value" 6.8298993862 "source-unit" "angstrom" } "c" { "source-value" 13.37499662 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 5.366299699545454 "source-unit" "eV" } }