{ "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" [ 10.674 9.958803 9.515552 9.193506 8.940418 8.731901 8.554584 8.400332 8.263831 8.141414 8.030443 7.928961 7.835471 7.748806 7.668038 7.592414 7.521318 7.454239 7.390747 7.330478 7.273119 7.218404 7.166099 7.116 7.081894 7.045999 7.008116 6.968014 6.925414 6.879986 6.831327 6.778942 6.722212 6.660352 6.59234 6.516816 6.431913 6.334965 6.221982 6.086588 5.917633 5.6928 ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ 1.0674e-09 9.958803e-10 9.515552e-10 9.193505999999999e-10 8.940418e-10 8.731901000000001e-10 8.554584000000001e-10 8.400332000000001e-10 8.263831e-10 8.141414e-10 8.030443000000001e-10 7.928961e-10 7.835471000000001e-10 7.748806e-10 7.668038000000001e-10 7.592414e-10 7.521318e-10 7.454239000000001e-10 7.390747000000001e-10 7.330478000000001e-10 7.273119e-10 7.218404e-10 7.166099e-10 7.116e-10 7.081894e-10 7.045999e-10 7.008116000000001e-10 6.968014e-10 6.925414e-10 6.879986e-10 6.831327e-10 6.778942e-10 6.722212000000001e-10 6.660352e-10 6.59234e-10 6.516816000000001e-10 6.431913e-10 6.334965000000001e-10 6.221982e-10 6.086588e-10 5.917633e-10 5.6928e-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" [ 0.590515 0.885147 1.14409 1.38142 1.60326 1.81107 2.00711 2.19138 2.36448 2.52674 2.67853 2.82015 2.9512 3.07164 3.18182 3.28157 3.37031 3.44786 3.51403 3.56858 3.61131 3.64196 3.66084 3.66722 3.66401 3.65321 3.63265 3.59947 3.55001 3.47895 3.37899 3.23991 3.04692 2.77807 2.39965 1.85819 1.06349 -0.143755 -2.07056 -5.37236 -11.6652 -25.9962 ] "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" [ 9.461093272317121e-20 1.4181618293712578e-19 1.8330342500910722e-19 2.2132788275055362e-19 2.568705689063808e-19 2.901654012632256e-19 3.2157447173738883e-19 3.5109778032887044e-19 3.788314576349184e-19 4.0482837548401924e-19 4.291478144111424e-19 4.51837839714912e-19 4.72834364330496e-19 4.921309795514112e-19 5.097837615593856e-19 5.257654733518656e-19 5.3998318868484485e-19 5.524080683791488e-19 5.630096710789824e-19 5.717495445454464e-19 5.785956452461248e-19 5.835063165888769e-19 5.865312260489472e-19 5.875534147330176e-19 5.870391160377409e-19 5.853087652872769e-19 5.820146901549121e-19 5.766986681270977e-19 5.687743025606208e-19 5.573892354932161e-19 5.413738779916992e-19 5.190908055496129e-19 4.881703989447936e-19 4.450958804945856e-19 3.84466312810272e-19 2.9771485750043524e-19 1.7038988144545922e-19 -2.30320900123104e-20 -3.317402823963648e-19 -8.607469590521088e-19 -1.868971071695616e-18 -4.165050386964097e-18 ] } }