{ "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" [ "Fr" "Fr" "Fr" "Fr" "Fr" "Fr" "Fr" "Fr" ] } "a" { "source-value" [ 17.3453 16.183094 15.462805 14.939477 14.528205 14.189362 13.901219 13.650558 13.428742 13.229811 13.049483 12.884572 12.73265 12.591819 12.460569 12.337679 12.222148 12.113144 12.009968 11.912029 11.818821 11.729908 11.644911 11.5635 11.481198 11.396385 11.308903 11.21858 11.125223 11.028623 10.928545 10.82473 10.716888 10.604694 10.487781 10.365737 10.238088 10.104295 9.963738 9.815695 9.659324 9.493632 9.317437 9.129317 8.927539 8.709964 8.473907 8.215933 7.931553 7.614739 7.257127 6.846635 6.364864 5.78175 ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ 1.7345300000000002e-09 1.6183094000000002e-09 1.5462805e-09 1.4939477e-09 1.4528205000000001e-09 1.4189361999999999e-09 1.3901219e-09 1.3650558000000001e-09 1.3428742e-09 1.3229811e-09 1.3049483e-09 1.2884572e-09 1.273265e-09 1.2591819e-09 1.2460569e-09 1.2337679e-09 1.2222148000000001e-09 1.2113144e-09 1.2009968000000001e-09 1.1912029e-09 1.1818821000000001e-09 1.1729908e-09 1.1644911000000001e-09 1.15635e-09 1.1481197999999999e-09 1.1396385000000001e-09 1.1308903000000001e-09 1.121858e-09 1.1125223000000001e-09 1.1028623e-09 1.0928545e-09 1.082473e-09 1.0716888e-09 1.0604694e-09 1.0487781e-09 1.0365737e-09 1.0238088e-09 1.0104295e-09 9.963738e-10 9.815695e-10 9.659324e-10 9.493632000000001e-10 9.317437e-10 9.129317000000001e-10 8.927538999999999e-10 8.709964e-10 8.473907000000001e-10 8.215933e-10 7.931553e-10 7.614739000000001e-10 7.257127e-10 6.846635000000001e-10 6.364864e-10 5.78175e-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" [ 0.187604 0.281209 0.363476 0.438876 0.509354 0.575375 0.637657 0.696202 0.751196 0.802748 0.850973 0.895966 0.937603 0.975867 1.01087 1.04256 1.07076 1.0954 1.11642 1.13375 1.14733 1.15707 1.16307 1.16509 1.16281 1.15517 1.14076 1.11789 1.0842 1.03674 0.971724 0.884213 0.767706 0.613655 0.410424 0.142317 -0.212019 -0.68302 -1.31346 -2.16465 -3.32766 -4.93935 -7.21261 -10.486 -15.3185 -22.671 -34.2751 -53.4392 -86.9354 -149.887 -280.032 -586.386 -1454.73 -4727.89 ] "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" [ 3.00574745244936e-20 4.5054648907050594e-20 5.82352754219784e-20 7.03156872423384e-20 8.160750772344359e-20 9.218523807877499e-20 1.0216391459065379e-19 1.115438576944068e-19 1.2035486787542638e-19 1.2861440885902319e-19 1.363409056764882e-19 1.435495790058444e-19 1.5022056185683019e-19 1.563511305291678e-19 1.61959229401158e-19 1.6703652715430398e-19 1.7155466526218397e-19 1.7550242848835998e-19 1.7887020377302797e-19 1.8164677587974999e-19 1.8382253174872198e-19 1.85383051790238e-19 1.86344357770638e-19 1.8666799745070598e-19 1.8630270117815398e-19 1.85078638229778e-19 1.82769901700184e-19 1.7910572373822599e-19 1.7370799065828e-19 1.6610406035331599e-19 1.556873487497016e-19 1.4166654080790419e-19 1.2300006149816038e-19 9.831837023372699e-20 6.57571742832816e-20 2.2801697202097798e-20 -3.39691887764046e-20 -1.0943186845546798e-19 -2.10439492169364e-19 -3.4681516507881e-19 -5.331499097896439e-19 -7.9137111571479e-19 -1.155587521215474e-18 -1.6800424184124e-18 -2.4542942767928997e-18 -3.6322946469413996e-18 -5.49147643480134e-18 -8.56190375796528e-18 -1.392858665474436e-17 -2.40145449140358e-17 -4.4866072717228795e-17 -9.394939477047239e-17 -2.33073441477882e-16 -7.57491488612226e-16 ] } }