{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-energy-relation-cubic-crystal" "instance-id" 1 "short-name" { "source-value" [ "fcc" ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" ] } "a" { "source-value" [ 4.37184 4.078911 3.897365 3.765462 3.661802 3.576398 3.503773 3.440595 3.384687 3.334547 3.289096 3.247531 3.20924 3.173744 3.140663 3.109689 3.08057 3.053096 3.027091 3.002405 2.978913 2.956502 2.935079 2.91456 2.900591 2.885889 2.870373 2.853948 2.8365 2.817894 2.797965 2.776509 2.753274 2.727937 2.700081 2.669148 2.634374 2.594666 2.548391 2.492936 2.423736 2.33165 ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ 4.3718399999999997e-10 4.0789109999999996e-10 3.897365e-10 3.765462e-10 3.661802e-10 3.576398e-10 3.503773e-10 3.440595e-10 3.384687e-10 3.334547e-10 3.289096e-10 3.247531e-10 3.20924e-10 3.173744e-10 3.140663e-10 3.109689e-10 3.08057e-10 3.0530960000000003e-10 3.027091e-10 3.002405e-10 2.978913e-10 2.956502e-10 2.935079e-10 2.91456e-10 2.900591e-10 2.8858890000000005e-10 2.870373e-10 2.853948e-10 2.8365e-10 2.817894e-10 2.7979650000000003e-10 2.776509e-10 2.753274e-10 2.727937e-10 2.700081e-10 2.669148e-10 2.634374e-10 2.5946660000000004e-10 2.548391e-10 2.492936e-10 2.423736e-10 2.33165e-10 ] } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0.5 0.5 0 ] ] } "cohesive-potential-energy" { "source-value" [ 4.63537 4.7789 4.58883 4.29431 3.9877 3.70057 3.36711 2.90429 2.0138 0.83388 0.137854 -0.198859 -0.337417 -0.368392 -0.338602 -0.288949 -0.241217 -0.116989 0.123192 0.475811 0.917245 1.41267 1.86502 1.97272 1.95978 1.92837 1.87418 1.78714 1.64746 1.45918 1.22391 0.926368 0.541312 0.0322384 -0.651328 -1.5829 -2.87703 -4.96061 -10.8361 -19.5678 -32.1352 -48.5869 ] "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" [ 7.42668150394458e-19 7.656641916222599e-19 7.352116203398219e-19 6.88024314115254e-19 6.388999763401799e-19 5.92896678648138e-19 5.39470496610774e-19 4.65318557635986e-19 3.2264633055491996e-19 1.33602305155992e-19 2.20866457703436e-20 -3.18607243260606e-20 -5.40601633314378e-20 -5.90229054552528e-20 -5.42500212625668e-20 -4.62947336217666e-20 -3.8647224112357793e-20 -1.8743704223502597e-20 1.97375343895728e-20 7.623332664001739e-20 1.46958850665333e-19 2.26334686555278e-19 2.9880914659426795e-19 3.16064588942448e-19 3.1399137237805197e-19 3.0895893557065795e-19 3.00276740391012e-19 2.86331394968676e-19 2.63952191744964e-19 2.3378641008001195e-19 1.96092000411894e-19 1.4842051640853117e-19 8.67277438103808e-20 5.1651611197545595e-21 -1.043542502669952e-19 -2.5360853939585996e-19 -4.609510241317019e-19 -7.947773432386739e-19 -1.73613462236874e-18 -3.1351071938785196e-18 -5.14862665689168e-18 -7.78447958984946e-18 ] } }