{ "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" [ 8.28564 7.730471 7.3864 7.136414 6.939955 6.778096 6.640454 6.520717 6.414758 6.319732 6.233592 6.154817 6.082246 6.014973 5.952277 5.893574 5.838386 5.786317 5.737031 5.690247 5.645723 5.603251 5.562649 5.52376 5.497285 5.469422 5.440016 5.408887 5.375819 5.340556 5.302784 5.262121 5.218085 5.170066 5.117272 5.058648 4.992742 4.917487 4.829784 4.724685 4.593535 4.41901 ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ 8.285640000000001e-10 7.730471e-10 7.3864e-10 7.136414000000001e-10 6.939955000000001e-10 6.778096e-10 6.640454000000001e-10 6.520717e-10 6.414758e-10 6.319732e-10 6.233592e-10 6.154817000000001e-10 6.082246e-10 6.014973e-10 5.952277e-10 5.893574e-10 5.838386e-10 5.786317e-10 5.737031e-10 5.690247e-10 5.645723000000001e-10 5.603251000000001e-10 5.562649e-10 5.523760000000001e-10 5.497285e-10 5.469422e-10 5.440016e-10 5.408887e-10 5.375819e-10 5.340556000000001e-10 5.302784000000001e-10 5.262120999999999e-10 5.218085e-10 5.170066e-10 5.117272e-10 5.058648e-10 4.992742e-10 4.917487000000001e-10 4.829784e-10 4.724685000000001e-10 4.5935350000000005e-10 4.41901e-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" [ 0.584807 0.793986 0.951535 1.07897 1.18581 1.27725 1.3566 1.42599 1.48695 1.54064 1.58805 1.62983 1.66653 1.69869 1.72665 1.75075 1.77127 1.78848 1.80259 1.8138 1.82227 1.82814 1.83158 1.83271 1.83216 1.83036 1.82702 1.82177 1.81415 1.80354 1.78923 1.77008 1.7446 1.71075 1.66557 1.60454 1.52077 1.40302 1.23176 0.970061 0.539465 -0.260838 ] "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" [ 9.369641030801856e-20 1.272105806442509e-19 1.5245271308729281e-19 1.728700508544576e-19 1.8998770587108481e-19 2.0463800889168001e-19 2.1735128037772803e-19 2.2846878394945925e-19 2.38235652629856e-19 2.4683773890693123e-19 2.5443365826614403e-19 2.611275521878464e-19 2.6700754038618245e-19 2.7216014039867522e-19 2.76639826230432e-19 2.8050107188656003e-19 2.837887383124416e-19 2.8654608427683845e-19 2.8880675548878723e-19 2.90602795480704e-19 2.9195983907852165e-19 2.9290031675493126e-19 2.934514655124864e-19 2.936325114706368e-19 2.9354439175649284e-19 2.932559999647488e-19 2.927208729734016e-19 2.918797302474816e-19 2.90658871662432e-19 2.889589622677632e-19 2.8666624752339843e-19 2.8359807929456644e-19 2.79515733264768e-19 2.7409236540336e-19 2.668537314305856e-19 2.570756475138432e-19 2.436542139614016e-19 2.247885842514816e-19 1.973497074436608e-19 1.554209054949869e-19 8.64318210739872e-20 -4.179085454162305e-20 ] } }