{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-energy-relation-cubic-crystal" "instance-id" 1 "short-name" { "source-value" [ "diamond" ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" ] } "a" { "source-value" [ 6.95213 6.486311 6.197615 5.987862 5.823021 5.687211 5.571722 5.471255 5.38235 5.302618 5.230341 5.164244 5.103352 5.046907 4.994301 4.945046 4.89874 4.855051 4.813697 4.774443 4.737084 4.701447 4.66738 4.63475 4.601763 4.567769 4.532706 4.496503 4.459085 4.420367 4.380255 4.338645 4.295421 4.250453 4.203594 4.154677 4.103514 4.049889 3.993553 3.934216 3.871542 3.805131 3.734511 3.659111 3.578236 3.491031 3.396417 3.293019 3.179038 3.052056 2.908722 2.744194 2.551097 2.31738 ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ 6.95213e-10 6.486311e-10 6.197615e-10 5.987862e-10 5.823021e-10 5.687211e-10 5.571722e-10 5.471255000000001e-10 5.38235e-10 5.302618e-10 5.230341000000001e-10 5.164244e-10 5.103352e-10 5.046907000000001e-10 4.994301e-10 4.945046e-10 4.89874e-10 4.855051e-10 4.813697000000001e-10 4.774443e-10 4.737084e-10 4.701447e-10 4.66738e-10 4.6347500000000005e-10 4.601763e-10 4.5677690000000004e-10 4.532706e-10 4.496503e-10 4.459085e-10 4.420367e-10 4.380255e-10 4.338645e-10 4.2954210000000005e-10 4.2504530000000005e-10 4.203594e-10 4.1546770000000006e-10 4.1035139999999996e-10 4.0498890000000003e-10 3.993553e-10 3.934216e-10 3.871542e-10 3.805131e-10 3.7345110000000003e-10 3.6591109999999997e-10 3.578236e-10 3.491031e-10 3.396417e-10 3.2930190000000003e-10 3.179038e-10 3.052056e-10 2.9087220000000003e-10 2.744194e-10 2.551097e-10 2.31738e-10 ] } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.5 0 0.5 ] [ 0.75 0.25 0.75 ] [ 0.25 0.25 0.25 ] [ 0.25 0.75 0.75 ] [ 0.75 0.75 0.25 ] ] } "cohesive-potential-energy" { "source-value" [ 1.67495 1.8178 1.65293 1.25095 0.785169 0.488126 0.373975 0.39922 0.508073 0.643033 0.828885 1.02381 1.18133 1.28615 1.3436 1.37215 1.39387 1.42444 1.46985 1.53439 1.61954 1.69023 1.73288 1.74719 1.73123 1.67855 1.58313 1.44366 1.2606 1.03637 0.793704 0.577449 0.38182 0.197806 0.0153915 -0.183567 -0.430934 -0.882358 -1.71736 -2.74088 -3.91685 -5.35317 -7.2662 -9.15609 -10.5743 -11.8085 -13.1746 -14.9687 -17.1343 -21.7818 -31.4397 -42.5994 -73.5716 -150.682 ] "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" [ 2.6835657531183e-19 2.9124366852852e-19 2.64828582363762e-19 2.0042428603022998e-19 1.2579794255411459e-19 7.82064071647884e-20 5.9917400670015e-20 6.3962095582548e-20 8.140226889662819e-20 1.0302524474909219e-19 1.32802017927309e-19 1.64032445965554e-19 1.8926993230432198e-19 2.0606394778190997e-19 2.1526845254423998e-19 2.1984266683431e-19 2.2332259448335796e-19 2.28220448453496e-19 2.3549593254849e-19 2.45836380544326e-19 2.59478914582836e-19 2.7080470120858196e-19 2.7763798455259196e-19 2.79930699315846e-19 2.77373625407982e-19 2.6893335890007e-19 2.53645389458442e-19 2.3129983194404396e-19 2.0197038648204e-19 1.66044779817858e-19 1.271654003112336e-19 9.251752951266659e-20 6.117430823938799e-20 3.16920151265004e-20 2.4659901662210998e-21 -2.9410675817347796e-20 -6.90432385596156e-20 -1.4136933704229718e-19 -2.7515140641662397e-19 -4.39137389259792e-19 -6.2754855488829e-19 -8.5767238918297805e-19 -1.16417358579708e-18 -1.466967345680106e-18 -1.6941896380906197e-18 -1.8919302782589e-18 -2.11080362822964e-18 -2.39825013813558e-18 -2.7452175099946198e-18 -3.48982910064612e-18 -5.03719527199698e-18 -6.82517633024196e-18 -1.178746984459944e-17 -2.4141917956438796e-17 ] } }