{ "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" [ 3.47927 3.246145 3.101664 2.996691 2.914194 2.846227 2.788428 2.738149 2.693655 2.653752 2.61758 2.584501 2.554028 2.525779 2.499451 2.474801 2.451627 2.429762 2.409066 2.389421 2.370724 2.352889 2.33584 2.31951 2.303001 2.285989 2.268441 2.250323 2.231597 2.21222 2.192146 2.171322 2.14969 2.127185 2.103734 2.079253 2.053648 2.026811 1.998617 1.968921 1.937555 1.904319 1.868977 1.831242 1.790768 1.747125 1.699774 1.648028 1.590985 ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ 3.4792700000000003e-10 3.246145e-10 3.101664e-10 2.9966910000000003e-10 2.9141940000000003e-10 2.846227e-10 2.788428e-10 2.738149e-10 2.6936550000000004e-10 2.653752e-10 2.6175799999999997e-10 2.584501e-10 2.5540280000000003e-10 2.525779e-10 2.4994510000000004e-10 2.474801e-10 2.451627e-10 2.4297620000000005e-10 2.409066e-10 2.389421e-10 2.3707240000000003e-10 2.352889e-10 2.33584e-10 2.3195100000000002e-10 2.3030010000000003e-10 2.285989e-10 2.2684410000000003e-10 2.2503229999999998e-10 2.231597e-10 2.21222e-10 2.1921460000000003e-10 2.171322e-10 2.1496900000000003e-10 2.127185e-10 2.1037340000000002e-10 2.079253e-10 2.053648e-10 2.026811e-10 1.9986170000000002e-10 1.968921e-10 1.937555e-10 1.9043190000000002e-10 1.868977e-10 1.831242e-10 1.790768e-10 1.747125e-10 1.699774e-10 1.648028e-10 1.590985e-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" [ -1289.02 -2926.48 -4247.92 -4809.1 -4269.69 -2337.62 1253.59 6751.6 13948.5 20670.1 26658.6 31984.2 36705.4 40871.8 44525 47700 50427 52731.5 54635.9 56159.4 57319.6 58131.7 58609.9 58766.7 58596.6 58042.4 57028.8 55465.2 53241.6 50224.2 46249.7 41116.9 34577.4 26322.1 15963.3 3009.5 -13168 -33383.2 -58702.4 -90536.5 -130771 -181970 -247674 -332880 -444791 -594081 -797033 -1079370.0 -1483540.0 ] "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" [ -2.06523772475868e-16 -4.68873787586832e-16 -6.805918167101279e-16 -7.7050276505694e-16 -6.840797552423459e-16 -3.7452801431710797e-16 2.0084726066160598e-16 1.08172557621144e-15 2.2347960779348997e-15 3.3117151242443397e-15 4.27117860151524e-15 5.12443378971828e-15 5.8808534221623595e-15 6.54838429495212e-15 7.133691462885e-15 7.64238254418e-15 8.079296112271799e-15 8.448517717577099e-15 8.75363623575606e-15 8.99772784594596e-15 9.183612379022639e-15 9.31372514346978e-15 9.390341230107659e-15 9.415463359728779e-15 9.38821033518444e-15 9.29941770612816e-15 9.13702108250592e-15 8.886504744013679e-15 8.53024474767744e-15 8.046803970134279e-15 7.410018866950978e-15 6.58765364425146e-15 5.53991023444716e-15 4.2172653577811394e-15 2.55760262615322e-15 4.821750580023e-16 -2.1097461916511998e-15 -5.348578300814879e-15 -9.405161363972159e-15 -1.45055464824141e-14 -2.09518240604814e-14 -2.9154808208898e-14 -3.96817495649316e-14 -5.3333255792591996e-14 -7.12633747213494e-14 -9.518226969033539e-14 -1.276987649126922e-13 -1.7293413934405798e-13 -2.3768931236043597e-13 ] } }