{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "instance-id" 1 "space-group" { "source-value" "P6_3/m" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.25 ] [ 0 0 0.75 ] [ 0.975304 0.417921 0.25 ] [ 0.72243 0.184166 0.065069 ] [ 0.184166 0.461736 0.565069 ] [ 0.815834 0.538264 0.434931 ] [ 0.27757 0.815834 0.934931 ] [ 0.582079 0.557383 0.25 ] [ 0.538264 0.72243 0.934931 ] [ 0.538264 0.72243 0.565069 ] [ 0.815834 0.538264 0.065069 ] [ 0.27757 0.815834 0.565069 ] [ 0.461736 0.27757 0.434931 ] [ 0.184166 0.461736 0.934931 ] [ 0.442617 0.024696 0.25 ] [ 0.557383 0.975304 0.75 ] [ 0.461736 0.27757 0.065069 ] [ 0.024696 0.582079 0.75 ] [ 0.417921 0.442617 0.75 ] [ 0.72243 0.184166 0.434931 ] [ 0.666667 0.333333 0.25 ] [ 0.333333 0.666667 0.75 ] [ 0.136121 0.612315 0.091612 ] [ 0.057054 0.327109 0.75 ] [ 0.863879 0.387685 0.591612 ] [ 0.755256 0.011468 0.59584 ] [ 0.672891 0.729944 0.75 ] [ 0.011468 0.256213 0.09584 ] [ 0.988532 0.743787 0.90416 ] [ 0.612315 0.476194 0.591612 ] [ 0.729944 0.057054 0.25 ] [ 0.327109 0.270056 0.25 ] [ 0.863879 0.387685 0.908388 ] [ 0.988532 0.743787 0.59584 ] [ 0.387685 0.523806 0.091612 ] [ 0.270056 0.942946 0.75 ] [ 0.136121 0.612315 0.408388 ] [ 0.942946 0.672891 0.25 ] [ 0.244744 0.988532 0.09584 ] [ 0.011468 0.256213 0.40416 ] [ 0.256213 0.244744 0.59584 ] [ 0.523806 0.136121 0.591612 ] [ 0.612315 0.476194 0.908388 ] [ 0.743787 0.755256 0.09584 ] [ 0.244744 0.988532 0.40416 ] [ 0.387685 0.523806 0.408388 ] [ 0.476194 0.863879 0.091612 ] [ 0.755256 0.011468 0.90416 ] [ 0.256213 0.244744 0.90416 ] [ 0.476194 0.863879 0.408388 ] [ 0.743787 0.755256 0.40416 ] [ 0.523806 0.136121 0.908388 ] [ 0.372676 0.560439 0.851169 ] [ 0.372676 0.560439 0.648831 ] [ 0.439561 0.812236 0.851169 ] [ 0.812236 0.372676 0.351169 ] [ 0.560439 0.187764 0.351169 ] [ 0.560439 0.187764 0.148831 ] [ 0.187764 0.627324 0.851169 ] [ 0.627324 0.439561 0.351169 ] [ 0.812236 0.372676 0.148831 ] [ 0.187764 0.627324 0.648831 ] [ 0.627324 0.439561 0.148831 ] [ 0.439561 0.812236 0.648831 ] ] } "species" { "source-value" [ "Cs" "Cs" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Nb" "Nb" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" ] } "a" { "source-value" 12.4694420681 "source-unit" "angstrom" } "c" { "source-value" 13.86577028 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 5.79332582875 "source-unit" "eV" } }