{ "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" [ "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" ] } "a" { "source-value" [ 9.07517 8.467099 8.090242 7.816434 7.601255 7.423971 7.273213 7.142067 7.026012 6.921931 6.827582 6.7413 6.661814 6.588131 6.51946 6.455164 6.394717 6.337686 6.283704 6.232462 6.183695 6.137175 6.092705 6.05011 6.007049 5.962674 5.916903 5.869645 5.820801 5.770259 5.717897 5.663581 5.607157 5.548456 5.487287 5.423432 5.356645 5.286644 5.213104 5.135647 5.053833 4.967142 4.874955 4.776529 4.670958 4.557121 4.433614 4.298641 4.149851 3.984092 ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ 9.075170000000001e-10 8.467098999999999e-10 8.090242000000001e-10 7.816434e-10 7.601255000000001e-10 7.423971e-10 7.273213e-10 7.142067e-10 7.026012e-10 6.921931e-10 6.827582e-10 6.7413e-10 6.661814e-10 6.588131e-10 6.51946e-10 6.455164000000001e-10 6.394717e-10 6.337686e-10 6.283704e-10 6.232462e-10 6.183695000000001e-10 6.137175000000001e-10 6.092705e-10 6.050110000000001e-10 6.007049e-10 5.962674e-10 5.916902999999999e-10 5.869645e-10 5.820801000000001e-10 5.770259000000001e-10 5.717897e-10 5.663581e-10 5.607157e-10 5.548456e-10 5.487287e-10 5.423432e-10 5.356645000000001e-10 5.286644e-10 5.213104000000001e-10 5.135647e-10 5.053833e-10 4.967142e-10 4.874955e-10 4.776529e-10 4.670958e-10 4.5571210000000007e-10 4.4336140000000004e-10 4.298641e-10 4.149851e-10 3.9840920000000003e-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" [ 0.75847 1.12222 1.45147 1.72833 1.95952 2.16085 2.34159 2.50657 2.65711 2.79274 2.91319 3.01914 3.11177 3.19236 3.2622 3.32198 3.3726 3.41475 3.44905 3.47604 3.49624 3.51014 3.51818 3.52077 3.51823 3.50952 3.49387 3.47023 3.43738 3.39394 3.33836 3.26902 3.1841 3.08088 2.9558 2.80445 2.62127 2.39978 2.12955 1.7982 1.39001 0.885113 0.25616 -0.534478 -1.54316 -2.85416 -4.59333 -6.95592 -10.2513 -14.9982 ] "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" [ 1.21520291158998e-19 1.7979946622074799e-19 2.32551131895198e-19 2.7690899418412195e-19 3.1394971578556796e-19 3.4620633795789e-19 3.7516407844080597e-19 4.01596788548538e-19 4.2571595559677394e-19 4.474462772837159e-19 4.66744494840246e-19 4.83719556277476e-19 4.985605184382179e-19 5.114724599316239e-19 5.2266206154348e-19 5.322398734615319e-19 5.403500915828399e-19 5.4710326609515e-19 5.5259873194977e-19 5.569230066849359e-19 5.601594034856159e-19 5.62386429006876e-19 5.63674579020612e-19 5.64089542768818e-19 5.636825899037819e-19 5.62287094055568e-19 5.597796876233579e-19 5.55992142060582e-19 5.50728991817892e-19 5.43769136519796e-19 5.34864238788024e-19 5.237547460078679e-19 5.101490620319399e-19 4.936113948157919e-19 4.7357136947772e-19 4.493224261221299e-19 4.1997375454051797e-19 3.8448714427405195e-19 3.4119152509347e-19 2.8810340232588e-19 2.22704154302634e-19 1.4181073670496419e-19 4.1041356656544e-20 -8.56328162987052e-20 -2.47241489452344e-19 -4.57286846169744e-19 -7.359325998251219e-19 -1.1144612491973278e-18 -1.6424393328124199e-18 -2.40297655920588e-18 ] } }