{ "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" [ "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" ] } "a" { "source-value" [ 16.2829 15.191892 14.515729 14.024461 13.638383 13.320299 13.049807 12.814503 12.606275 12.419531 12.25025 12.095442 11.952827 11.820623 11.697414 11.582052 11.473599 11.371272 11.274417 11.182478 11.09498 11.011514 10.931724 10.8553 10.803272 10.748515 10.690726 10.62955 10.564566 10.495266 10.421038 10.341125 10.254586 10.160219 10.056469 9.941259 9.811741 9.663849 9.491496 9.284954 9.027218 8.68424 ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ 1.6282900000000002e-09 1.5191892e-09 1.4515729e-09 1.4024461e-09 1.3638383e-09 1.3320299000000002e-09 1.3049807e-09 1.2814503e-09 1.2606275e-09 1.2419531e-09 1.225025e-09 1.2095442e-09 1.1952827e-09 1.1820623e-09 1.1697414e-09 1.1582052e-09 1.1473599e-09 1.1371272e-09 1.1274417e-09 1.1182478e-09 1.109498e-09 1.1011514e-09 1.0931724000000002e-09 1.08553e-09 1.0803272e-09 1.0748515e-09 1.0690726e-09 1.062955e-09 1.0564566e-09 1.0495266000000002e-09 1.0421038e-09 1.0341125e-09 1.0254586e-09 1.0160219e-09 1.0056469e-09 9.941259e-10 9.811740999999999e-10 9.663849e-10 9.491496e-10 9.284954000000001e-10 9.027218e-10 8.684240000000001e-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 0.00378904 0.0193133 0.0461592 0.0800467 0.11655 0.152567 0.186321 0.216981 0.244292 0.268314 0.28926 0.307404 0.323026 0.336389 0.34773 0.357253 0.365136 0.371527 0.376554 0.380323 0.382926 0.38444 0.384931 0.384694 0.383914 0.38247 0.380207 0.376925 0.372362 0.366171 0.357881 0.346844 0.332145 0.312452 0.285769 0.248975 0.197476 0.124504 0.0153253 -0.1573 -0.456652 ] "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" [ 0.0 6.070711303276032e-22 3.094331773049664e-21 7.395519107483135e-21 1.2824895131219136e-20 1.8673368515424002e-20 2.4443928050559363e-20 2.985191501640768e-20 3.476418853578048e-20 3.9139893104847366e-20 4.298864178333312e-20 4.6344560933260803e-20 4.9251550194040327e-20 5.175447051105408e-20 5.389545912942912e-20 5.57124876350784e-20 5.723824043106624e-20 5.850123626124289e-20 5.952518733959616e-20 6.033060152687232e-20 6.093446189525184e-20 6.135150846964609e-20 6.15940780100352e-20 6.167274488211649e-20 6.163477329620352e-20 6.150980351978112e-20 6.12784492157376e-20 6.091587664645057e-20 6.0390042279504e-20 5.965896908743296e-20 5.866706154149568e-20 5.733885712285248e-20 5.557053478647552e-20 5.321549537156161e-20 5.0060328952220165e-20 4.578524107493952e-20 3.9890192416368e-20 3.163914303691008e-20 1.994773979960832e-20 2.4553837366746243e-21 -2.5202238245184e-20 -7.316371582415617e-20 ] } }