# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2021--Starikov-S-Smirnova-D--Zr-Nb # implementation = 2021--Starikov-S--Zr-Nb--LAMMPS--ipr1 # NOTE: These values only provide a look at the purely pair interaction # of the potential and therefore exclude multi-body interactions. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2022-05-24 r Nb Nb Nb Zr Zr Zr 0.02 6.375309574e+02 2.025826773e+00 1.348300597e+02 0.04 7.865709888e+02 2.174538281e+00 1.289172321e+02 0.06 9.892043197e+02 2.481772422e+00 1.233145553e+02 0.08 1.205822425e+03 2.886504136e+00 1.179944207e+02 0.10 1.411102253e+03 3.341417081e+00 1.129326028e+02 0.12 1.589969264e+03 3.810418192e+00 1.081078263e+02 0.14 1.734563854e+03 4.266553994e+00 1.035013858e+02 0.16 1.841981005e+03 4.690264790e+00 9.909681220e+01 0.18 1.912602896e+03 5.067930541e+00 9.487958097e+01 0.20 1.948883843e+03 5.390656549e+00 9.083685627e+01 0.22 1.954478152e+03 5.653270261e+00 8.695726780e+01 0.24 1.933626073e+03 5.853494891e+00 8.323071593e+01 0.26 1.890732458e+03 5.991264423e+00 7.964820175e+01 0.28 1.830087800e+03 6.068170848e+00 7.620167913e+01 0.30 1.755693250e+03 6.087011442e+00 7.288392616e+01 0.32 1.671160455e+03 6.051423592e+00 6.968843353e+01 0.34 1.579664153e+03 5.965593724e+00 6.660930773e+01 0.36 1.483931100e+03 5.834026923e+00 6.364118735e+01 0.38 1.386253097e+03 5.661366548e+00 6.077917069e+01 0.40 1.288515172e+03 5.452255042e+00 5.801875337e+01 0.42 1.192232492e+03 5.211228832e+00 5.535577461e+01 0.44 1.098591408e+03 4.942642155e+00 5.278637107e+01 0.46 1.008491480e+03 4.650613588e+00 5.030693722e+01 0.48 9.225863718e+02 4.338986203e+00 4.791409144e+01 0.50 8.413222788e+02 4.011310411e+00 4.560464713e+01 0.52 7.649730974e+02 3.670831171e+00 4.337558794e+01 0.54 6.936719568e+02 3.320486265e+00 4.122404683e+01 0.56 6.274390143e+02 2.962914792e+00 3.914728825e+01 0.58 5.662055794e+02 2.600465698e+00 3.714269301e+01 0.60 5.098347769e+02 2.235213585e+00 3.520774557e+01 0.62 4.581390328e+02 1.868974882e+00 3.334002323e+01 0.64 4.108946483e+02 1.503329351e+00 3.153718710e+01 0.66 3.678538469e+02 1.139637350e+00 2.979703489e+01 0.68 3.287545530e+02 7.790623971e-01 2.811861694e+01 0.70 2.933282427e+02 4.225910568e-01 2.652892314e+01 0.72 2.613061210e+02 7.105535325e-02 2.502180035e+01 0.74 2.324239037e+02 -2.748520229e-01 2.357725118e+01 0.76 2.064254105e+02 -6.145550404e-01 2.218724230e+01 0.78 1.830651845e+02 -9.476279750e-01 2.084957064e+01 0.80 1.621103095e+02 -1.273799233e+00 1.956241788e+01 0.82 1.433415781e+02 -1.592898501e+00 1.832373784e+01 0.84 1.265541366e+02 -1.904843387e+00 1.713181626e+01 0.86 1.115577193e+02 -2.209792337e+00 1.598472690e+01 0.88 9.817657501e+01 -2.495995391e+00 1.488086217e+01 0.90 8.624913498e+01 -2.748464269e+00 1.381842669e+01 0.92 7.562751106e+01 -2.987907917e+00 1.279591465e+01 0.94 6.617682468e+01 -3.219938193e+00 1.181172265e+01 0.96 5.777420294e+01 -3.444807692e+00 1.086430077e+01 0.98 5.030816572e+01 -3.662913933e+00 9.952323221e+00 1.00 4.367791642e+01 -3.874529191e+00 9.074379720e+00 1.02 3.779254130e+01 -4.080048562e+00 8.229136926e+00 1.04 3.257022720e+01 -4.279874222e+00 7.415444431e+00 1.06 2.793750163e+01 -4.474312533e+00 6.632107722e+00 1.08 2.382849862e+01 -4.663768485e+00 5.878045874e+00 1.10 2.018427255e+01 -4.848613005e+00 5.152250834e+00 1.12 1.695214451e+01 -5.029236059e+00 4.453757287e+00 1.14 1.408509957e+01 -5.205955860e+00 3.781531831e+00 1.16 1.154121842e+01 -5.379151669e+00 3.134583136e+00 1.18 9.283166601e+00 -5.549139422e+00 2.511971443e+00 1.20 7.277706317e+00 -5.716068415e+00 1.912811463e+00 1.22 5.495274210e+00 -5.879987009e+00 1.336263832e+00 1.24 3.909569421e+00 -6.040967970e+00 7.815651698e-01 1.26 2.497205278e+00 -6.199100956e+00 2.479673958e-01 1.28 1.237397034e+00 -6.354454790e+00 -2.651996042e-01 1.30 1.119990253e-01 -6.507059813e+00 -7.585558438e-01 1.32 -8.947530616e-01 -6.656910137e+00 -1.232654969e+00 1.34 -1.796730838e+00 -6.803965311e+00 -1.688036967e+00 1.36 -2.606127842e+00 -6.948153155e+00 -2.125147876e+00 1.38 -3.333659991e+00 -7.089351617e+00 -2.544479042e+00 1.40 -3.988713716e+00 -7.227405497e+00 -2.946699355e+00 1.42 -4.579507660e+00 -7.362120297e+00 -3.332454356e+00 1.44 -5.113217420e+00 -7.493257440e+00 -3.702366778e+00 1.46 -5.596095061e+00 -7.620597530e+00 -4.057047990e+00 1.48 -6.033567099e+00 -7.744062773e+00 -4.397088180e+00 1.50 -6.430328707e+00 -7.863572957e+00 -4.723082942e+00 1.52 -6.790431847e+00 -7.979049355e+00 -5.035559631e+00 1.54 -7.117428326e+00 -8.090405080e+00 -5.335085207e+00 1.56 -7.414440997e+00 -8.197540562e+00 -5.622203512e+00 1.58 -7.684160094e+00 -8.300316867e+00 -5.897408666e+00 1.60 -7.928870324e+00 -8.398615131e+00 -6.161029615e+00 1.62 -8.150511974e+00 -8.492292054e+00 -6.413395124e+00 1.64 -8.350702594e+00 -8.581176378e+00 -6.654796106e+00 1.66 -8.530783228e+00 -8.665084536e+00 -6.885460805e+00 1.68 -8.691838799e+00 -8.744103335e+00 -7.105641923e+00 1.70 -8.834720942e+00 -8.818446248e+00 -7.315558110e+00 1.72 -8.960149795e+00 -8.888376366e+00 -7.515370864e+00 1.74 -9.069425797e+00 -8.954156815e+00 -7.705264671e+00 1.76 -9.164228840e+00 -9.016098994e+00 -7.885043415e+00 1.78 -9.246213436e+00 -9.074521496e+00 -8.054101369e+00 1.80 -9.317016393e+00 -9.129786466e+00 -8.211601911e+00 1.82 -9.378280214e+00 -9.182024281e+00 -8.356758433e+00 1.84 -9.431660156e+00 -9.230820066e+00 -8.488526686e+00 1.86 -9.478837434e+00 -9.272007747e+00 -8.605941842e+00 1.88 -9.521517269e+00 -9.298559125e+00 -8.707760513e+00 1.90 -9.556980374e+00 -9.302860866e+00 -8.792927611e+00 1.92 -9.571693357e+00 -9.276777628e+00 -8.861804202e+00 1.94 -9.549449986e+00 -9.211553934e+00 -8.916146852e+00 1.96 -9.472705634e+00 -9.098533966e+00 -8.958006525e+00 1.98 -9.322545289e+00 -8.929714016e+00 -8.989450729e+00 2.00 -9.082626603e+00 -8.719087549e+00 -9.012402005e+00 2.02 -8.659720825e+00 -8.472755022e+00 -9.036168139e+00 2.04 -8.232424481e+00 -8.259590417e+00 -9.057864068e+00 2.06 -7.817180513e+00 -8.050806501e+00 -9.079086812e+00 2.08 -7.410070655e+00 -7.848935808e+00 -9.094865463e+00 2.10 -7.013810163e+00 -7.653888443e+00 -9.100912845e+00 2.12 -6.631130657e+00 -7.464776824e+00 -9.094157844e+00 2.14 -6.264763446e+00 -7.281245228e+00 -9.072535505e+00 2.16 -5.917451651e+00 -7.103740225e+00 -9.035806164e+00 2.18 -5.591954026e+00 -6.933294775e+00 -8.984746640e+00 2.20 -5.291028479e+00 -6.771912634e+00 -8.921035739e+00 2.22 -5.017449624e+00 -6.622101284e+00 -8.844176668e+00 2.24 -4.773997451e+00 -6.487040869e+00 -8.756796309e+00 2.26 -4.562950112e+00 -6.368887421e+00 -8.664841452e+00 2.28 -4.382731845e+00 -6.267490085e+00 -8.573946387e+00 2.30 -4.230036411e+00 -6.181759090e+00 -8.488498372e+00 2.32 -4.101553867e+00 -6.110903327e+00 -8.411183464e+00 2.34 -3.993985473e+00 -6.053872748e+00 -8.345276259e+00 2.36 -3.904034068e+00 -6.008862583e+00 -8.290403369e+00 2.38 -3.828404931e+00 -5.974470489e+00 -8.246807032e+00 2.40 -3.763805657e+00 -5.947841536e+00 -8.213584059e+00 2.42 -3.706944023e+00 -5.926580126e+00 -8.187015479e+00 2.44 -3.654523434e+00 -5.907946536e+00 -8.164794422e+00 2.46 -3.603239078e+00 -5.887943948e+00 -8.143220020e+00 2.48 -3.549775022e+00 -5.863229593e+00 -8.118071018e+00 2.50 -3.490811562e+00 -5.830168304e+00 -8.085666207e+00 2.52 -3.424907920e+00 -5.786283331e+00 -8.041836680e+00 2.54 -3.352828285e+00 -5.732100349e+00 -7.987854880e+00 2.56 -3.275445415e+00 -5.668568909e+00 -7.924179936e+00 2.58 -3.193624662e+00 -5.595474883e+00 -7.852153143e+00 2.60 -3.108220329e+00 -5.513943077e+00 -7.770828803e+00 2.62 -3.020085473e+00 -5.425031564e+00 -7.681914988e+00 2.64 -2.930071391e+00 -5.328793200e+00 -7.586342905e+00 2.66 -2.839030197e+00 -5.226547982e+00 -7.485559348e+00 2.68 -2.747817255e+00 -5.119718531e+00 -7.380184846e+00 2.70 -2.657294377e+00 -5.008645719e+00 -7.271418315e+00 2.72 -2.568331929e+00 -4.895242983e+00 -7.161129545e+00 2.74 -2.481809617e+00 -4.780600760e+00 -7.051535297e+00 2.76 -2.398401768e+00 -4.665824212e+00 -6.942973748e+00 2.78 -2.318134201e+00 -4.551977958e+00 -6.835952236e+00 2.80 -2.240920642e+00 -4.438814246e+00 -6.730685844e+00 2.82 -2.166690088e+00 -4.326938976e+00 -6.627093184e+00 2.84 -2.095386165e+00 -4.216778888e+00 -6.526154327e+00 2.86 -2.026967903e+00 -4.108940545e+00 -6.425662406e+00 2.88 -1.961407753e+00 -4.002964103e+00 -6.326569193e+00 2.90 -1.898691015e+00 -3.899490257e+00 -6.228564358e+00 2.92 -1.838812529e+00 -3.798721465e+00 -6.131370084e+00 2.94 -1.781774684e+00 -3.701199587e+00 -6.034582508e+00 2.96 -1.727567157e+00 -3.606303905e+00 -5.938770847e+00 2.98 -1.676155891e+00 -3.514549271e+00 -5.841632293e+00 3.00 -1.627501008e+00 -3.426003603e+00 -5.743878839e+00 3.02 -1.581616246e+00 -3.340854034e+00 -5.645541158e+00 3.04 -1.538540685e+00 -3.259578779e+00 -5.547031906e+00 3.06 -1.498304143e+00 -3.182106850e+00 -5.448764069e+00 3.08 -1.460929050e+00 -3.108631856e+00 -5.351142680e+00 3.10 -1.426431675e+00 -3.039523828e+00 -5.254828447e+00 3.12 -1.394822085e+00 -2.974968935e+00 -5.160362077e+00 3.14 -1.366107499e+00 -2.915155841e+00 -5.067241497e+00 3.16 -1.340291977e+00 -2.860261552e+00 -4.976655360e+00 3.18 -1.317378127e+00 -2.810443735e+00 -4.888974631e+00 3.20 -1.297367626e+00 -2.765838293e+00 -4.804675477e+00 3.22 -1.280263640e+00 -2.726651368e+00 -4.724226357e+00 3.24 -1.266065941e+00 -2.693021127e+00 -4.648093038e+00 3.26 -1.254611996e+00 -2.664683507e+00 -4.576243510e+00 3.28 -1.245519072e+00 -2.640956929e+00 -4.508320780e+00 3.30 -1.238392471e+00 -2.621149055e+00 -4.443900387e+00 3.32 -1.232840917e+00 -2.604564445e+00 -4.381798570e+00 3.34 -1.228477107e+00 -2.590502132e+00 -4.321339025e+00 3.36 -1.224918447e+00 -2.578256947e+00 -4.262151032e+00 3.38 -1.221785265e+00 -2.567122302e+00 -4.203561776e+00 3.40 -1.218702035e+00 -2.556394107e+00 -4.144849772e+00 3.42 -1.215299369e+00 -2.545372908e+00 -4.085319969e+00 3.44 -1.211217577e+00 -2.533366920e+00 -4.024244134e+00 3.46 -1.206097042e+00 -2.519686369e+00 -3.960882245e+00 3.48 -1.199575870e+00 -2.503640634e+00 -3.894483356e+00 3.50 -1.191335253e+00 -2.484624820e+00 -3.824458197e+00 3.52 -1.181215688e+00 -2.462341631e+00 -3.750822567e+00 3.54 -1.169092451e+00 -2.436560139e+00 -3.673745540e+00 3.56 -1.154840490e+00 -2.407037646e+00 -3.593814787e+00 3.58 -1.138333221e+00 -2.373503686e+00 -3.510743174e+00 3.60 -1.119442891e+00 -2.335678220e+00 -3.424561579e+00 3.62 -1.098041458e+00 -2.293321942e+00 -3.335840945e+00 3.64 -1.074000115e+00 -2.246699250e+00 -3.236377288e+00 3.66 -1.047189034e+00 -2.193711938e+00 -3.223947441e+00 3.68 -1.017478517e+00 -2.132487814e+00 -3.160909399e+00 3.70 -9.847383927e-01 -2.104855979e+00 -3.048934648e+00 3.72 -9.488380690e-01 -2.058608169e+00 -2.945845829e+00 3.74 -9.096745105e-01 -1.975446539e+00 -2.840554892e+00 3.76 -8.674466997e-01 -1.891972205e+00 -2.734342915e+00 3.78 -8.225432538e-01 -1.802769974e+00 -2.627240444e+00 3.80 -7.753553070e-01 -1.709088050e+00 -2.519281820e+00 3.82 -7.262730626e-01 -1.611628490e+00 -2.410500488e+00 3.84 -6.756876795e-01 -1.511094520e+00 -2.300930133e+00 3.86 -6.239889324e-01 -1.408185406e+00 -2.190607477e+00 3.88 -5.715655277e-01 -1.303597627e+00 -2.079566353e+00 3.90 -5.187970429e-01 -1.198011423e+00 -1.967834886e+00 3.92 -4.660595077e-01 -1.092100058e+00 -1.855436323e+00 3.94 -4.137295352e-01 -9.865368298e-01 -1.742393148e+00 3.96 -3.621851977e-01 -8.819970964e-01 -1.628727933e+00 3.98 -3.118038068e-01 -7.791538783e-01 -1.514463904e+00 4.00 -2.629074691e-01 -6.786042166e-01 -1.399809473e+00 4.02 -2.157294515e-01 -5.808226614e-01 -1.285267788e+00 4.04 -1.704965371e-01 -4.862747880e-01 -1.171366457e+00 4.06 -1.274369637e-01 -3.954283553e-01 -1.058632945e+00 4.08 -8.678058390e-02 -3.087540038e-01 -9.475960839e-01 4.10 -4.875877241e-02 -2.267247421e-01 -8.387842829e-01 4.12 -1.360462184e-02 -1.498196661e-01 -7.327271833e-01 4.14 1.844734202e-02 -7.851601531e-02 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