{ "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" [ 9.14531 8.53254 8.152769 7.876846 7.660003 7.48135 7.329427 7.197266 7.080314 6.975429 6.880351 6.793402 6.713302 6.639049 6.569848 6.505054 6.444141 6.386668 6.332269 6.280631 6.231487 6.184608 6.139794 6.09687 6.053476 6.008759 5.962634 5.915011 5.865788 5.814856 5.76209 5.707353 5.650493 5.591339 5.529697 5.465349 5.398046 5.327504 5.253395 5.175339 5.092893 5.005531 4.912633 4.813446 4.707058 4.592342 4.467881 4.331864 4.181925 4.014884 3.826333 3.609901 3.355887 3.04844 ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ 9.145310000000001e-10 8.53254e-10 8.152768999999999e-10 7.876846e-10 7.660003e-10 7.48135e-10 7.329427e-10 7.197266e-10 7.080314000000001e-10 6.975429e-10 6.880351e-10 6.793402e-10 6.713302e-10 6.639049000000001e-10 6.569848e-10 6.505054e-10 6.444141e-10 6.386668e-10 6.332269e-10 6.280631e-10 6.231487000000001e-10 6.184608e-10 6.139794e-10 6.096870000000001e-10 6.053476e-10 6.008759e-10 5.962634e-10 5.915011e-10 5.865788000000001e-10 5.814856e-10 5.76209e-10 5.707353000000001e-10 5.650493e-10 5.591339e-10 5.529697e-10 5.465349e-10 5.398046000000001e-10 5.327504000000001e-10 5.253395e-10 5.175339000000001e-10 5.092893e-10 5.005531e-10 4.912632999999999e-10 4.813446e-10 4.707058e-10 4.5923420000000007e-10 4.4678810000000003e-10 4.3318640000000007e-10 4.181925e-10 4.0148840000000003e-10 3.826333e-10 3.609901e-10 3.3558870000000003e-10 3.04844e-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" [ 1.37074 1.9874 2.37529 2.65419 2.86855 3.03984 3.18019 3.29712 3.39565 3.4793 3.55064 3.61162 3.66374 3.70819 3.74594 3.77776 3.80432 3.82615 3.84373 3.85744 3.86764 3.87461 3.87863 3.87993 3.87856 3.8742 3.86639 3.85462 3.83829 3.81667 3.78893 3.75406 3.71089 3.65798 3.59361 3.51568 3.42165 3.30835 3.17187 3.00727 2.80826 2.56664 2.27148 1.90792 1.45533 0.884207 0.150912 -0.811802 -2.11331 -3.94437 -6.6695 -11.0736 -19.1258 -36.7874 ] "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" [ 2.19616759928916e-19 3.1841658424116e-19 3.80563413697386e-19 4.2524812001964595e-19 4.5959237834607e-19 4.87036061909856e-19 5.095226109680459e-19 5.28256862349408e-19 5.4404310872420995e-19 5.574453162676199e-19 5.688752443745759e-19 5.786453174887079e-19 5.86995862105116e-19 5.94117537243246e-19 6.00165754036596e-19 6.052638800859839e-19 6.09519261225888e-19 6.1301681281791e-19 6.158334393404819e-19 6.18030023505696e-19 6.19664243672376e-19 6.20780960786274e-19 6.214250357931419e-19 6.21633318755562e-19 6.214138205567039e-19 6.2071527154428e-19 6.194639715931259e-19 6.17578209694908e-19 6.14961855251586e-19 6.114979493688779e-19 6.07053511386162e-19 6.014667214634039e-19 5.945501249344259e-19 5.860730083639319e-19 5.75759797370874e-19 5.63274034862112e-19 5.4820876797261e-19 5.3005610670939e-19 5.08189600008558e-19 4.81817772612918e-19 4.49932855419684e-19 4.1122106358897597e-19 3.6393121805983195e-19 3.0568248435412797e-19 2.33169572075922e-19 1.4166557950192379e-19 2.4178768019020798e-20 -1.300650195834468e-19 -3.3858959023985396e-19 -6.31957744985058e-19 -1.0685717060463e-18 -1.77418631742624e-18 -3.06429098665572e-18 -5.893991270561159e-18 ] } }