{ "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" [ "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" ] } "a" { "source-value" [ 8.88908 8.293478 7.924348 7.656155 7.445388 7.27174 7.124073 6.995616 6.881941 6.779994 6.687579 6.603067 6.525211 6.453038 6.385776 6.322798 6.263591 6.207729 6.154854 6.104663 6.056896 6.01133 5.967771 5.92605 5.883872 5.840407 5.795575 5.749286 5.701443 5.651937 5.600649 5.547447 5.49218 5.434683 5.374768 5.312223 5.246805 5.17824 5.106207 5.030338 4.950202 4.865288 4.774992 4.678585 4.575178 4.463675 4.342701 4.210495 4.064757 3.902397 3.719128 3.50876 3.261863 2.96303 ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ 8.889080000000001e-10 8.293478000000001e-10 7.924348e-10 7.656155e-10 7.445388e-10 7.27174e-10 7.124073e-10 6.995616e-10 6.881941e-10 6.779994000000001e-10 6.687579e-10 6.603067000000001e-10 6.525211e-10 6.453038e-10 6.385776e-10 6.322798e-10 6.263591e-10 6.207729e-10 6.154854000000001e-10 6.104663e-10 6.056896e-10 6.01133e-10 5.967771e-10 5.92605e-10 5.883872e-10 5.840407e-10 5.795575e-10 5.749286e-10 5.701443000000001e-10 5.651937e-10 5.600649e-10 5.547447e-10 5.492180000000001e-10 5.434683e-10 5.374768000000001e-10 5.312223000000001e-10 5.246805e-10 5.17824e-10 5.106207000000001e-10 5.030338e-10 4.950202e-10 4.865288e-10 4.774992e-10 4.678585e-10 4.575178e-10 4.4636750000000006e-10 4.342701e-10 4.210495e-10 4.0647570000000005e-10 3.9023970000000005e-10 3.719128e-10 3.50876e-10 3.261863e-10 2.96303e-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" [ 1.18471 0.596675 0.664412 1.11241 1.44081 1.73322 2.01131 2.27396 2.51818 2.7468 2.96599 3.17412 3.36144 3.52041 3.65 3.75351 3.83681 3.90647 3.96767 4.02242 4.0694 4.10553 4.12803 4.13558 4.12744 4.10155 4.05603 3.98919 3.8993 3.7846 3.6446 3.48184 3.30202 3.10927 2.89568 2.63572 2.29808 1.86189 1.31249 0.613639 -0.306739 -1.53744 -3.17275 -5.33568 -8.26566 -12.3668 -18.4583 -28.0097 -43.6082 -70.9031 -122.139 -228.152 -483.039 -1252.89 ] "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" [ 1.8981146800661399e-19 9.559787430919499e-20 1.064505381749208e-19 1.7822773094279397e-19 2.3084321160335396e-19 2.7769245855814797e-19 3.2224738857305396e-19 3.64328557865064e-19 4.03456915620612e-19 4.4008587782712e-19 4.75203987467766e-19 5.085500897512079e-19 5.38562062459296e-19 5.64031864409994e-19 5.8479447141e-19 6.013786017485339e-19 6.147247331097539e-19 6.25885495542198e-19 6.35690816542278e-19 6.44462733613428e-19 6.519897594399599e-19 6.57778423618602e-19 6.613833210451019e-19 6.62592964403772e-19 6.612887926236959e-19 6.571407573182699e-19 6.498476492803019e-19 6.39138700658646e-19 6.2473673489562e-19 6.0635976890364e-19 5.8392929602764e-19 5.57852269132656e-19 5.29041928900068e-19 4.981599742797179e-19 4.63939083554112e-19 4.22288899776648e-19 3.68193007906272e-19 2.98307665307826e-19 2.1028408103586597e-19 9.83158067511126e-20 -4.9145005853652597e-20 -2.46325044417696e-19 -5.0833059155235e-19 -8.54870182250112e-19 -1.324304731658844e-18 -1.9813797997351197e-18 -2.95734569633622e-18 -4.4876486865349796e-18 -6.98680390907988e-18 -1.1359929009816538e-17 -1.9568825190012598e-17 -3.6553980340036794e-17 -7.73913799110726e-17 -2.0073510829722601e-16 ] } }