{ "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" [ 9.0752 8.467127 8.090268 7.81646 7.60128 7.423996 7.273238 7.142091 7.026035 6.921953 6.827604 6.741322 6.661836 6.588152 6.519482 6.455185 6.394738 6.337707 6.283725 6.232482 6.183715 6.137196 6.092725 6.05013 6.021132 5.990614 5.958405 5.924309 5.888091 5.849467 5.808096 5.763557 5.715325 5.66273 5.604905 5.540693 5.468507 5.38608 5.29002 5.174905 5.031257 4.8401 ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ 9.075200000000001e-10 8.467127e-10 8.090268000000001e-10 7.816460000000001e-10 7.60128e-10 7.423996e-10 7.273238e-10 7.142091e-10 7.026035e-10 6.921953e-10 6.827604000000001e-10 6.741322e-10 6.661836000000001e-10 6.588152e-10 6.519482000000001e-10 6.455185e-10 6.394738e-10 6.337707e-10 6.283724999999999e-10 6.232482e-10 6.183715000000001e-10 6.137196e-10 6.092725e-10 6.050130000000001e-10 6.021132e-10 5.990614e-10 5.958405e-10 5.924309000000001e-10 5.888091000000001e-10 5.849467e-10 5.808096000000001e-10 5.763556999999999e-10 5.715325000000001e-10 5.66273e-10 5.604904999999999e-10 5.540693e-10 5.468507e-10 5.386079999999999e-10 5.29002e-10 5.174905e-10 5.031257000000001e-10 4.8401e-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" [ 0.758456 1.1222 1.45145 1.7283 1.9595 2.16083 2.34156 2.50654 2.65708 2.79271 2.91317 3.01911 3.11175 3.19234 3.26218 3.32196 3.37258 3.41474 3.44904 3.47603 3.49624 3.51013 3.51817 3.52077 3.51953 3.51572 3.50835 3.49687 3.48038 3.45772 3.42738 3.38743 3.33535 3.26784 3.18042 3.06603 2.91357 2.70529 2.41123 1.97247 1.26618 -0.00883648 ] "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" [ 1.215180471105485e-19 1.7979626038617602e-19 2.32547925626016e-19 2.76904185372864e-19 3.1394650884576002e-19 3.462031307523264e-19 3.751592688200448e-19 4.0159197871000325e-19 4.2571114555952647e-19 4.474414670674369e-19 4.667412866415936e-19 4.837147457623488e-19 4.9855730997744e-19 5.114692513644673e-19 5.226588528841344e-19 5.322366647232768e-19 5.4034688277776645e-19 5.471016594110592e-19 5.525971252204032e-19 5.569213999199424e-19 5.601593988705792e-19 5.623848221968704e-19 5.636729721999936e-19 5.640895381214016e-19 5.638908682204225e-19 5.632804389278976e-19 5.620996347583681e-19 5.602603359976897e-19 5.576183467499904e-19 5.539878145272576e-19 5.491268106597504e-19 5.427261150596544e-19 5.34381979218528e-19 5.235656848515072e-19 5.095594568324736e-19 4.912321584671425e-19 4.668053737064256e-19 4.3343523904840325e-19 3.863216333371585e-19 3.160245319229376e-19 2.0286439937245442e-19 -1.4157601666166786e-21 ] } }