{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "instance-id" 1 "space-group" { "source-value" "P3" } "basis-atom-coordinates" { "source-value" [ [ 0.658984 0.027402 0.771754 ] [ 0.972598 0.631582 0.771754 ] [ 0.368418 0.341016 0.771754 ] [ 0.022139 0.375585 0.269524 ] [ 0.624415 0.646554 0.269524 ] [ 0.353446 0.977861 0.269524 ] [ 0 0 0.089816 ] [ 0 0 0.918971 ] [ 0 0 0.426949 ] [ 0.666667 0.333333 0.069389 ] [ 0.333333 0.666667 0.958396 ] [ 0 0 0.598375 ] [ 0.707376 0.654339 0.148842 ] [ 0.345661 0.053037 0.148842 ] [ 0.946963 0.292624 0.148842 ] [ 0.677028 0.998581 0.998751 ] [ 0.321553 0.322972 0.998751 ] [ 0.001419 0.678447 0.998751 ] [ 0.988342 0.68814 0.657723 ] [ 0.31186 0.300203 0.657723 ] [ 0.699797 0.011658 0.657723 ] [ 0.266692 0.996905 0.485213 ] [ 0.730213 0.733308 0.485213 ] [ 0.003095 0.269787 0.485213 ] [ 0.031341 0.336254 0.83234 ] [ 0.663746 0.695087 0.83234 ] [ 0.304913 0.968659 0.83234 ] [ 0.705177 0.011762 0.315253 ] [ 0.306584 0.294823 0.315253 ] [ 0.988238 0.693416 0.315253 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "a" { "source-value" 5.43536438443 "source-unit" "angstrom" } "c" { "source-value" 15.04000086 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 6.257795422666666 "source-unit" "eV" } }