{ "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" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" ] } "a" { "source-value" [ 8.40987 7.846378 7.497148 7.243413 7.044009 6.879722 6.740017 6.618485 6.510938 6.414487 6.327055 6.247098 6.173439 6.105158 6.041522 5.981939 5.925924 5.873073 5.823049 5.775563 5.730372 5.687262 5.646052 5.60658 5.566676 5.525554 5.483138 5.439345 5.394081 5.347244 5.298721 5.248386 5.196099 5.141701 5.085016 5.025843 4.963952 4.899082 4.830933 4.759154 4.683338 4.603002 4.517573 4.426363 4.32853 4.223039 4.108586 3.983507 3.845625 3.692017 3.518629 3.319601 3.086014 2.80329 ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ 8.40987e-10 7.846378e-10 7.497148000000001e-10 7.243413000000001e-10 7.044009e-10 6.879722e-10 6.740017e-10 6.618485e-10 6.510938e-10 6.414487000000001e-10 6.327055e-10 6.247098e-10 6.173439000000001e-10 6.105158000000001e-10 6.041522e-10 5.981939e-10 5.925924000000001e-10 5.873073e-10 5.823049000000001e-10 5.775563e-10 5.730372000000001e-10 5.687262e-10 5.646052e-10 5.60658e-10 5.566676000000001e-10 5.525554e-10 5.483138e-10 5.439345000000001e-10 5.394081e-10 5.347244e-10 5.298721e-10 5.248386e-10 5.196099e-10 5.141701e-10 5.085016e-10 5.025843000000001e-10 4.963952e-10 4.899082e-10 4.830933000000001e-10 4.759154e-10 4.683338e-10 4.603002e-10 4.5175729999999997e-10 4.4263630000000004e-10 4.32853e-10 4.2230390000000003e-10 4.108586e-10 3.983507e-10 3.8456250000000004e-10 3.692017e-10 3.518629e-10 3.319601e-10 3.0860140000000003e-10 2.80329e-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" [ 0.494686 0.683761 0.832871 0.953376 1.05413 1.14 1.21405 1.27905 1.33717 1.38819 1.43295 1.47214 1.5063 1.5361 1.56403 1.58816 1.60876 1.62606 1.64027 1.65159 1.66015 1.66612 1.66961 1.67076 1.66952 1.66553 1.65827 1.64712 1.63515 1.61834 1.59549 1.5654 1.52655 1.47708 1.41724 1.34302 1.24992 1.13336 0.987388 0.804234 0.574843 0.287225 -0.0797958 -0.544065 -1.14703 -1.94396 -3.00327 -4.45226 -6.49377 -9.46307 -13.9619 -21.1464 -33.6663 -58.1002 ] "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" [ 7.92574350366924e-20 1.095505897440474e-19 1.334406455336214e-19 1.5274767506163839e-19 1.68890245519842e-19 1.8264813627599997e-19 1.9451225425077e-19 2.0492640237177e-19 2.1423825296857797e-19 2.22412558155246e-19 2.2958390076903e-19 2.35862830997676e-19 2.4133586637941997e-19 2.4611035274874e-19 2.50585232087502e-19 2.5445128430534396e-19 2.57751768171384e-19 2.60523533748204e-19 2.62800226745118e-19 2.6461389069480596e-19 2.6598535389351e-19 2.6694185334400797e-19 2.67501012989274e-19 2.6768526330218397e-19 2.6748659339956796e-19 2.66847324922602e-19 2.65684144686318e-19 2.63897717739408e-19 2.6197991230851e-19 2.5928665338675597e-19 2.55625679778066e-19 2.5080473028635995e-19 2.4458027406327e-19 2.3665430625487197e-19 2.27066881277016e-19 2.15175526299468e-19 2.0025926183692798e-19 1.8158429099102397e-19 1.5819699822919919e-19 1.288524923068356e-19 9.210000228184619e-20 4.6018518370065e-20 -1.278469662513372e-20 -8.7168823037721e-20 -1.83774466449702e-19 -3.1145672894306395e-19 -4.81176901959318e-19 -7.133306940492839e-19 -1.0404166560570178e-18 -1.516150963990638e-18 -2.2369429946244597e-18 -3.3880267973217597e-18 -5.3939359213234195e-18 -9.308678287072679e-18 ] } }