{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-energy-relation-cubic-crystal" "instance-id" 1 "short-name" { "source-value" [ "fcc" ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" ] } "a" { "source-value" [ 6.31989 5.896434 5.633993 5.443315 5.293466 5.170007 5.06502 4.973691 4.892871 4.82039 4.754686 4.6946 4.639246 4.587934 4.540112 4.495336 4.453242 4.413526 4.375933 4.340248 4.306288 4.273892 4.242923 4.21326 4.183273 4.15237 4.120496 4.087585 4.05357 4.018373 3.981909 3.944083 3.90479 3.863911 3.821313 3.776845 3.730335 3.681586 3.630373 3.576432 3.519457 3.459086 3.394888 3.326345 3.252825 3.17355 3.08754 2.993545 2.889929 2.774495 2.644196 2.49463 2.319093 ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ 6.31989e-10 5.896434e-10 5.633993e-10 5.443315e-10 5.293466e-10 5.170007e-10 5.06502e-10 4.973691e-10 4.892871000000001e-10 4.82039e-10 4.754686000000001e-10 4.694600000000001e-10 4.639246e-10 4.5879339999999997e-10 4.540112e-10 4.495336e-10 4.4532420000000007e-10 4.4135260000000003e-10 4.375933e-10 4.340248e-10 4.3062880000000007e-10 4.273892e-10 4.2429230000000005e-10 4.21326e-10 4.183273e-10 4.1523700000000003e-10 4.120496e-10 4.087585e-10 4.0535699999999996e-10 4.0183730000000005e-10 3.981909e-10 3.944083e-10 3.90479e-10 3.863911e-10 3.821313e-10 3.7768449999999997e-10 3.7303350000000003e-10 3.681586e-10 3.6303730000000004e-10 3.576432e-10 3.5194570000000004e-10 3.459086e-10 3.394888e-10 3.326345e-10 3.252825e-10 3.1735500000000004e-10 3.0875400000000003e-10 2.9935450000000004e-10 2.889929e-10 2.774495e-10 2.6441960000000003e-10 2.49463e-10 2.3190930000000001e-10 ] } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0.5 0.5 0 ] ] } "cohesive-potential-energy" { "source-value" [ 1.02774 1.82494 2.36115 2.71073 2.96076 3.16958 3.36329 3.55085 3.73365 3.91025 4.07853 4.23686 4.38439 4.52081 4.64605 4.76009 4.86299 4.95469 5.03427 5.09957 5.14768 5.17762 5.1916 5.19474 5.19356 5.1925 5.19054 5.17314 5.11105 4.96714 4.69749 4.25224 3.57842 2.62663 1.36493 -0.194268 -1.99358 -4.21682 -7.84271 -15.6264 -34.0958 -77.6639 -177.225 -398.511 -882.395 -1936.49 -4253.62 -9468.42 -21680 -51996.5 -133679 -381272 -1279820.0 ] "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" [ 1.64662101382716e-19 2.92387622645196e-19 3.7829793593690995e-19 4.343068267082819e-19 4.74366049088184e-19 5.078227015593719e-19 5.38858465136586e-19 5.6890889008389e-19 5.9819667895341e-19 6.2649111830985e-19 6.53452546706802e-19 6.788198093529239e-19 7.024567212343259e-19 7.24313614875354e-19 7.4437927503957e-19 7.626504973737059e-19 7.791368949375659e-19 7.93828854671346e-19 8.06578976324718e-19 8.17041189744738e-19 8.24749261530912e-19 8.295461783731079e-19 8.3178602130744e-19 8.3228910477051605e-19 8.321000479277039e-19 8.319302172045e-19 8.31616190584236e-19 8.2882840324107595e-19 8.188804885205699e-19 7.958235645806759e-19 7.52620871644866e-19 6.812839570160159e-19 5.73326091063828e-19 4.20832521216342e-19 2.18685895304562e-19 -3.11251650333912e-20 -3.1940672940097197e-19 -6.75609047378388e-19 -1.256540670923814e-18 -2.50362529535376e-18 -5.4627494077537195e-18 -1.2443128588531259e-17 -2.8394575396064997e-17 -6.38485012591974e-17 -1.4137526509584298e-16 -3.10259902997466e-16 -6.81505057391508e-16 -1.5170081284898279e-15 -3.4735189425119996e-15 -8.330757734978099e-15 -2.14177370256486e-14 -6.10865089598448e-14 -2.0504976997258798e-13 ] } }