{ "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" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" ] } "a" { "source-value" [ 8.72648 8.141773 7.779395 7.516108 7.309196 7.138724 6.993759 6.867651 6.756055 6.655973 6.56525 6.482283 6.405851 6.334999 6.268967 6.207141 6.149017 6.094176 6.042269 5.992995 5.946102 5.90137 5.858608 5.81765 5.776243 5.733574 5.689562 5.644119 5.597151 5.548551 5.498202 5.445972 5.391716 5.335271 5.276452 5.215051 5.15083 5.083519 5.012804 4.938323 4.859652 4.776292 4.687647 4.593003 4.491488 4.382025 4.263264 4.133477 3.990404 3.831014 3.651098 3.444577 3.202197 2.90883 ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ 8.726480000000001e-10 8.141773e-10 7.779395e-10 7.516108e-10 7.309196000000001e-10 7.138724e-10 6.993759000000001e-10 6.867651000000001e-10 6.756055e-10 6.655973e-10 6.56525e-10 6.482283e-10 6.405851e-10 6.334999e-10 6.268967000000001e-10 6.207141e-10 6.149017e-10 6.094176e-10 6.042269e-10 5.992995e-10 5.946102e-10 5.901370000000001e-10 5.858608e-10 5.817650000000001e-10 5.776243e-10 5.733574e-10 5.689562e-10 5.644119e-10 5.597151e-10 5.548551e-10 5.498202e-10 5.445972e-10 5.391716e-10 5.335271e-10 5.276452000000001e-10 5.215051e-10 5.150830000000001e-10 5.083519e-10 5.012804e-10 4.938322999999999e-10 4.859651999999999e-10 4.776292e-10 4.687647e-10 4.5930030000000005e-10 4.491488000000001e-10 4.3820249999999997e-10 4.2632640000000006e-10 4.133477e-10 3.990404e-10 3.8310140000000003e-10 3.6510980000000003e-10 3.4445770000000006e-10 3.202197e-10 2.90883e-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" [ 1.11717 1.58496 1.8315 2.00877 2.15143 2.27094 2.37253 2.45929 2.53335 2.59635 2.64975 2.69488 2.73289 2.76479 2.79143 2.81353 2.83172 2.84652 2.85838 2.86764 2.87456 2.87935 2.88214 2.88304 2.88207 2.8789 2.87317 2.86443 2.85214 2.83571 2.8144 2.78736 2.75358 2.71185 2.66076 2.59859 2.52331 2.43246 2.32307 2.19154 2.03339 1.84251 1.61013 1.32345 0.963658 0.502703 -0.101819 -0.915454 -2.04689 -3.68014 -6.12162 -9.94231 -16.4329 -28.609 ] "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" [ 1.7899036702057798e-19 2.5393858778246397e-19 2.9343865051709995e-19 3.21840435708018e-19 3.44697087568662e-19 3.63844700521596e-19 3.8012121294640193e-19 3.94021697422986e-19 4.0588741757438996e-19 4.1598113036859e-19 4.2453675359415e-19 4.3176737674339197e-19 4.378572501292259e-19 4.42968193591686e-19 4.4723639214466195e-19 4.50777202505802e-19 4.53691561803048e-19 4.56062783221368e-19 4.57962964709292e-19 4.59446580272376e-19 4.605552865031039e-19 4.6132272911079e-19 4.6176973639167595e-19 4.619139322887359e-19 4.61758521155238e-19 4.612506311622599e-19 4.603325839509779e-19 4.589322815728619e-19 4.569632064896759e-19 4.54330830280014e-19 4.5091659187296e-19 4.46584306254624e-19 4.41172153584972e-19 4.3448627049129e-19 4.2630075006818395e-19 4.16340017934606e-19 4.0427883223385395e-19 3.8972305751396396e-19 3.72196847314638e-19 3.5112341804763597e-19 3.2578499458092597e-19 2.95202646991134e-19 2.57971266370242e-19 2.1204006662672998e-19 1.543950330767172e-19 8.05419000441702e-20 -1.63132022697246e-20 -1.4667190083018358e-19 -3.2794793303682597e-19 -5.89623431784876e-19 -9.807916526227079e-19 -1.592933676998454e-18 -2.63284084088586e-18 -4.5836671322106e-18 ] } }