{ "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" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" ] } "a" { "source-value" [ 14.1553 13.206841 12.619024 12.191944 11.856311 11.579787 11.344637 11.140077 10.959056 10.796712 10.649548 10.514967 10.390986 10.276056 10.168945 10.068656 9.974373 9.885416 9.801216 9.721289 9.645224 9.572663 9.503298 9.43686 9.39163 9.344028 9.293791 9.240609 9.184116 9.123871 9.059342 8.989872 8.91464 8.832605 8.742411 8.642256 8.529661 8.401095 8.251263 8.07171 7.847651 7.54949 ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ 1.4155300000000002e-09 1.3206841e-09 1.2619024e-09 1.2191944e-09 1.1856311000000001e-09 1.1579787e-09 1.1344637000000002e-09 1.1140077e-09 1.0959056e-09 1.0796712e-09 1.0649548e-09 1.0514967000000001e-09 1.0390986e-09 1.0276056000000002e-09 1.0168945000000002e-09 1.0068656000000001e-09 9.974373e-10 9.885415999999999e-10 9.801216e-10 9.721289e-10 9.645224e-10 9.572663e-10 9.503298e-10 9.43686e-10 9.39163e-10 9.344028e-10 9.293791000000001e-10 9.240609e-10 9.184116e-10 9.123871e-10 9.059342e-10 8.989872000000001e-10 8.914640000000001e-10 8.832605e-10 8.742411000000001e-10 8.642256e-10 8.529661000000001e-10 8.401095000000001e-10 8.251263e-10 8.07171e-10 7.847651000000001e-10 7.54949e-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" [ 0.32459 0.416238 0.481264 0.531656 0.573507 0.608011 0.636855 0.661153 0.681819 0.701544 0.718574 0.733244 0.745822 0.757174 0.767326 0.775961 0.783204 0.789164 0.793935 0.797599 0.800227 0.801883 0.802623 0.803002 0.802803 0.802149 0.800938 0.799042 0.796293 0.792478 0.787706 0.782023 0.774285 0.763819 0.749654 0.730346 0.703657 0.667712 0.615828 0.537242 0.407974 0.168296 ] "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" [ 5.20050509345472e-20 6.668867922885505e-20 7.710699292326913e-20 8.518068135080449e-20 9.188595072651456e-20 9.741410093892288e-20 1.020354191839584e-19 1.0592838793717824e-19 1.0923944614172351e-19 1.1239973952625151e-19 1.1512824631147394e-19 1.1747863941418752e-19 1.1949385716782976e-19 1.2131264806776193e-19 1.2293917777319809e-19 1.243226572852589e-19 1.2548311381170433e-19 1.2643801107770112e-19 1.272024095434848e-19 1.2778944705734592e-19 1.2821049907329217e-19 1.2847581952169665e-19 1.2859438059163583e-19 1.2865510308556417e-19 1.2862321977081027e-19 1.2851843741980992e-19 1.2832441383103106e-19 1.2802064114372737e-19 1.2758020279066945e-19 1.2696897240983426e-19 1.2620441372638849e-19 1.2529389675278785e-19 1.2405413248361281e-19 1.2237729443228352e-19 1.2010781124892034e-19 1.170143286294797e-19 1.1273827944622657e-19 1.0697925558276097e-19 9.866652240340225e-20 8.607565721118336e-20 6.536464046942592e-20 2.6963991657415683e-20 ] } }