{ "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" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" ] } "a" { "source-value" [ 13.9817 13.044872 12.464263 12.04242 11.710902 11.437769 11.205503 11.003451 10.82465 10.664296 10.518937 10.386007 10.263546 10.150025 10.044228 9.945169 9.852042 9.764176 9.681008 9.602062 9.526929 9.455258 9.386744 9.32112 9.254778 9.186412 9.115895 9.043086 8.967833 8.889965 8.809295 8.725611 8.638682 8.548244 8.454003 8.355625 8.25273 8.144882 8.031582 7.912247 7.7862 7.652639 7.510611 7.358971 7.196321 7.020938 6.830657 6.622709 6.393476 6.138098 5.849834 5.518944 5.130597 4.66056 ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ 1.3981700000000001e-09 1.3044872e-09 1.2464263e-09 1.204242e-09 1.1710902000000002e-09 1.1437769e-09 1.1205503000000001e-09 1.1003451000000001e-09 1.0824650000000001e-09 1.0664296e-09 1.0518937e-09 1.0386007e-09 1.0263546e-09 1.0150024999999999e-09 1.0044228e-09 9.945169e-10 9.852042000000002e-10 9.764176e-10 9.681008e-10 9.602062e-10 9.526929e-10 9.455258e-10 9.386744e-10 9.32112e-10 9.254778e-10 9.186412000000001e-10 9.115895e-10 9.043086000000001e-10 8.967833000000001e-10 8.889965000000001e-10 8.809295000000001e-10 8.725611000000001e-10 8.638682e-10 8.548244000000001e-10 8.454003000000001e-10 8.355625e-10 8.25273e-10 8.144882000000001e-10 8.031582000000001e-10 7.912247e-10 7.7862e-10 7.652639e-10 7.510611e-10 7.358971e-10 7.196321000000001e-10 7.020938000000001e-10 6.830657000000001e-10 6.622709000000001e-10 6.393476e-10 6.138098e-10 5.849834e-10 5.518944e-10 5.130597e-10 4.66056e-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" [ 0.0434162 0.152046 0.0780896 -0.0489053 0.0157613 0.10875 0.163491 0.202404 0.241828 0.273832 0.296804 0.315688 0.334172 0.353878 0.374181 0.394515 0.413708 0.43062 0.444475 0.455159 0.463084 0.468494 0.471595 0.472574 0.471699 0.469288 0.465719 0.461433 0.456602 0.449519 0.44104 0.432951 0.427433 0.426844 0.433468 0.453169 0.478722 0.494016 0.488752 0.457653 0.397532 0.310205 0.208056 0.109477 0.00253137 -0.0933406 -0.226703 -0.440179 -0.648068 -0.952176 -2.45366 -6.56151 -9.57016 -16.0905 ] "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" [ 6.95604211770708e-21 2.4360454849316396e-20 1.2511333247840638e-20 -7.83549289387602e-21 2.5252386581464195e-21 1.7423670894749998e-20 2.6194146006929397e-20 3.24286959428136e-20 3.8745117104695195e-20 4.38727232041488e-20 4.7553243367773596e-20 5.05787937234192e-20 5.35402570137048e-20 5.66975062886652e-20 5.995040550867539e-20 6.3208271476251e-20 6.62833290898872e-20 6.899293021330799e-20 7.1212745939715e-20 7.292451145548059e-20 7.41942364379256e-20 7.50610139969196e-20 7.555784897112299e-20 7.571470206359159e-20 7.557451160811659e-20 7.518822682165919e-20 7.461640998098459e-20 7.39297170756522e-20 7.315570554376679e-20 7.202088383390459e-20 7.066239826593599e-20 6.936639758669339e-20 6.84823165200522e-20 6.838794831630959e-20 6.94492301186712e-20 7.260567830531459e-20 7.66997202581748e-20 7.91500892022144e-20 7.83067034220768e-20 7.332409430800019e-20 6.36916481667288e-20 4.9700320274997e-20 3.3334246176350396e-20 1.75401491360418e-20 4.0557018660085795e-22 -1.495481283235404e-20 -3.63218249457702e-20 -7.05244508577486e-20 -1.0383194068431119e-19 -1.525554138655584e-19 -3.93119671978044e-19 -1.051269800575734e-18 -1.5333086735641437e-18 -2.5779823129376995e-18 ] } }