# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2017--Wu-C-Lee-B-J-Su-X--Ni-Cr-Fe # implementation = 2017--Wu-C--Ni-Cr-Fe--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 Cr Cr Cr Fe Cr Ni Fe Fe Fe Ni Ni Ni 0.02 3.773767894e+03 1.993898280e+03 1.921254578e+03 1.093458968e+03 7.835776356e+02 1.192811354e+03 0.04 3.543057323e+03 1.876410666e+03 1.803468601e+03 1.028796904e+03 7.403032816e+02 1.123164104e+03 0.06 3.326204109e+03 1.765167345e+03 1.692595993e+03 9.682423750e+02 6.990184814e+02 1.057435221e+03 0.08 3.122318571e+03 1.659947667e+03 1.588244279e+03 9.114399492e+02 6.597065328e+02 9.954101045e+02 0.10 2.930586656e+03 1.560510542e+03 1.490042662e+03 8.580843707e+02 6.223295524e+02 9.368856465e+02 0.12 2.750259608e+03 1.466603779e+03 1.397640852e+03 8.079109096e+02 5.868357515e+02 8.816696230e+02 0.14 2.580645571e+03 1.377970875e+03 1.310707964e+03 7.606877392e+02 5.531645230e+02 8.295801248e+02 0.16 2.421102751e+03 1.294355892e+03 1.228931459e+03 7.162099150e+02 5.212499739e+02 7.804450146e+02 0.18 2.271033803e+03 1.215506896e+03 1.152016161e+03 6.742946143e+02 4.910233631e+02 7.341014131e+02 0.20 2.129881186e+03 1.141178332e+03 1.079683309e+03 6.347773648e+02 4.624147678e+02 6.903952111e+02 0.22 1.997123298e+03 1.071132601e+03 1.011669668e+03 5.975090558e+02 4.353542129e+02 6.491806072e+02 0.24 1.872271219e+03 1.005141061e+03 9.477266853e+02 5.623535579e+02 4.097724261e+02 6.103196690e+02 0.26 1.754865952e+03 9.429845987e+02 8.876196937e+02 5.291858267e+02 3.856013372e+02 5.736819180e+02 0.28 1.644476043e+03 8.844538990e+02 8.311271516e+02 4.978903806e+02 3.627744025e+02 5.391439342e+02 0.30 1.540695528e+03 8.293494880e+02 7.780399296e+02 4.683600773e+02 3.412268117e+02 5.065889834e+02 0.32 1.443142120e+03 7.774816257e+02 7.281606318e+02 4.404951207e+02 3.208956190e+02 4.759066620e+02 0.34 1.351455610e+03 7.286700913e+02 6.813029545e+02 4.142022511e+02 3.017198230e+02 4.469925618e+02 0.36 1.265296436e+03 6.827438970e+02 6.372910791e+02 3.893940788e+02 2.836404166e+02 4.197479509e+02 0.38 1.184344385e+03 6.395409563e+02 5.959590968e+02 3.659885301e+02 2.666004177e+02 3.940794720e+02 0.40 1.108297417e+03 5.989077261e+02 5.571504654e+02 3.439083829e+02 2.505448876e+02 3.698988564e+02 0.42 1.036870584e+03 5.606988355e+02 5.207174937e+02 3.230808721e+02 2.354209440e+02 3.471226525e+02 0.44 9.697950361e+02 5.247767103e+02 4.865208552e+02 3.034373514e+02 2.211777683e+02 3.256719694e+02 0.46 9.068170943e+02 4.910112010e+02 4.544291265e+02 2.849129996e+02 2.077666092e+02 3.054722323e+02 0.48 8.476973929e+02 4.592792185e+02 4.243183516e+02 2.674465627e+02 1.951407834e+02 2.864529525e+02 0.50 7.922100746e+02 4.294643788e+02 3.960716290e+02 2.509801247e+02 1.832556708e+02 2.685475082e+02 0.52 7.401420371e+02 4.014566624e+02 3.695787216e+02 2.354589026e+02 1.720687051e+02 2.516929376e+02 0.54 6.912922251e+02 3.751520804e+02 3.447356871e+02 2.208310605e+02 1.615393580e+02 2.358297419e+02 0.56 6.454709643e+02 3.504523636e+02 3.214445293e+02 2.070475400e+02 1.516291171e+02 2.209016998e+02 0.58 6.024993330e+02 3.272646699e+02 2.996128668e+02 1.940619039e+02 1.423014551e+02 2.068556909e+02 0.60 5.622085701e+02 3.055012956e+02 2.791536215e+02 1.818301926e+02 1.335217929e+02 1.936415290e+02 0.62 5.244395250e+02 2.850794067e+02 2.599847222e+02 1.703107893e+02 1.252574540e+02 1.812118035e+02 0.64 4.890421224e+02 2.659207757e+02 2.420288260e+02 1.594642947e+02 1.174776121e+02 1.695217297e+02 0.66 4.558748475e+02 2.479515283e+02 2.252130532e+02 1.492534100e+02 1.101532318e+02 1.585290070e+02 0.68 4.248042766e+02 2.311019116e+02 2.094687381e+02 1.396428254e+02 1.032570032e+02 1.481936844e+02 0.70 3.957046316e+02 2.153060737e+02 1.947311924e+02 1.305991169e+02 9.676327206e+01 1.384780332e+02 0.72 3.684573462e+02 2.005018490e+02 1.809394821e+02 1.220906472e+02 9.064796502e+01 1.293464264e+02 0.74 3.429506870e+02 1.866305698e+02 1.680362161e+02 1.140874730e+02 8.488851296e+01 1.207652244e+02 0.76 3.190793796e+02 1.736368804e+02 1.559673471e+02 1.065612569e+02 7.946377187e+01 1.127026672e+02 0.78 2.967442466e+02 1.614685566e+02 1.446819823e+02 9.948518391e+01 7.435394324e+01 1.051287719e+02 0.80 2.758518665e+02 1.500763352e+02 1.341322061e+02 9.283388212e+01 6.954049466e+01 9.801523577e+01 0.82 2.563142631e+02 1.394137587e+02 1.242729105e+02 8.658334795e+01 6.500608153e+01 9.133534456e+01 0.84 2.380485908e+02 1.294370175e+02 1.150616368e+02 8.071087479e+01 6.073447066e+01 8.506388561e+01 0.86 2.209768322e+02 1.201047982e+02 1.064584250e+02 7.519498539e+01 5.671046634e+01 7.917706567e+01 0.88 2.050255291e+02 1.113781478e+02 9.842567144e+01 7.001536776e+01 5.291983954e+01 7.365243312e+01 0.90 1.901255278e+02 1.032203460e+02 9.092799457e+01 6.515281418e+01 4.934926036e+01 6.846880429e+01 0.92 1.762117380e+02 9.559678273e+01 8.393210843e+01 6.058916351e+01 4.598623431e+01 6.360619379e+01 0.94 1.632228918e+02 8.847483669e+01 7.740670257e+01 5.630724618e+01 4.281904235e+01 5.904574855e+01 0.96 1.511013327e+02 8.182376823e+01 7.132232901e+01 5.229083219e+01 3.983668488e+01 5.476968541e+01 0.98 1.397928282e+02 7.561462425e+01 6.565129539e+01 4.852458157e+01 3.702882959e+01 5.076123207e+01 1.00 1.292463747e+02 6.982013877e+01 6.036756402e+01 4.499399753e+01 3.438576320e+01 4.700457120e+01 1.02 1.194140116e+02 6.441463832e+01 5.544665664e+01 4.168538186e+01 3.189834687e+01 4.348478764e+01 1.04 1.102506460e+02 5.937395258e+01 5.086556443e+01 3.858579268e+01 2.955797517e+01 4.018781832e+01 1.06 1.017138882e+02 5.467533011e+01 4.660266308e+01 3.568300429e+01 2.735653842e+01 3.710040503e+01 1.08 9.376390770e+01 5.029736463e+01 4.263763263e+01 3.296546918e+01 2.528638814e+01 3.421004960e+01 1.10 8.636328466e+01 4.621991882e+01 3.895138176e+01 3.042228187e+01 2.334030544e+01 3.150497168e+01 1.12 7.947685119e+01 4.242404298e+01 3.552597640e+01 2.804314466e+01 2.151147211e+01 2.897406866e+01 1.14 7.307156171e+01 3.889190837e+01 3.234457229e+01 2.581833519e+01 1.979344425e+01 2.660687783e+01 1.16 6.711637157e+01 3.560674454e+01 2.939135136e+01 2.373867554e+01 1.818012800e+01 2.439354062e+01 1.18 6.158212233e+01 3.255278013e+01 2.665146175e+01 2.179550313e+01 1.666575754e+01 2.232476875e+01 1.20 5.644143309e+01 2.971518654e+01 2.411096114e+01 1.998064291e+01 1.524487478e+01 2.039181223e+01 1.22 5.166859772e+01 2.708002477e+01 2.175676334e+01 1.828638111e+01 1.391231082e+01 1.858642913e+01 1.24 4.723947759e+01 2.463418987e+01 1.957658790e+01 1.670544039e+01 1.266316892e+01 1.690085701e+01 1.26 4.313140442e+01 2.236536052e+01 1.755891258e+01 1.523095615e+01 1.149280880e+01 1.532778587e+01 1.28 3.932311644e+01 2.026196541e+01 1.569292854e+01 1.385645421e+01 1.039683220e+01 1.386033262e+01 1.30 3.579467724e+01 1.831314077e+01 1.396849801e+01 1.257582957e+01 9.371069505e+00 1.249201693e+01 1.32 3.252739644e+01 1.650868908e+01 1.237611452e+01 1.138332633e+01 8.411567382e+00 1.121673847e+01 1.34 2.950375498e+01 1.483904001e+01 1.090686526e+01 1.027351860e+01 7.514577274e+00 1.002875528e+01 1.36 2.670733493e+01 1.329521362e+01 9.552395688e+00 9.241292500e+00 6.676544722e+00 8.922663466e+00 1.38 2.412275325e+01 1.186878573e+01 8.304876128e+00 8.281829042e+00 5.894099366e+00 7.893377945e+00 1.40 2.173559958e+01 1.055185516e+01 7.156970320e+00 7.390587934e+00 5.164045619e+00 6.936114258e+00 1.42 1.953238104e+01 9.337014686e+00 6.101805751e+00 6.563292230e+00 4.483353911e+00 6.046371406e+00 1.44 1.750048416e+01 8.217330487e+00 5.132945733e+00 5.795913815e+00 3.849152461e+00 5.219915642e+00 1.46 1.562810317e+01 7.186304879e+00 4.244363071e+00 5.084659634e+00 3.258719541e+00 4.452765146e+00 1.48 1.390418175e+01 6.237845806e+00 3.430415277e+00 4.425958663e+00 2.709476164e+00 3.741175567e+00 1.50 1.231836865e+01 5.366243317e+00 2.685821222e+00 3.816449582e+00 2.198979196e+00 3.081626365e+00 1.52 1.086097582e+01 4.566147317e+00 2.005639145e+00 3.252969080e+00 1.724914815e+00 2.470807912e+00 1.54 9.522938754e+00 3.832546541e+00 1.385245962e+00 2.732540820e+00 1.285092338e+00 1.905609328e+00 1.56 8.295779177e+00 3.160748636e+00 8.203177704e-01 2.252364954e+00 8.774383475e-01 1.383106972e+00 1.58 7.171569697e+00 2.546361376e+00 3.068115267e-01 1.809808243e+00 4.999911276e-01 9.005536106e-01 1.60 6.142900492e+00 1.985274872e+00 -1.590522173e-01 1.402394667e+00 1.508953675e-01 4.553681651e-01 1.62 5.202847882e+00 1.473644794e+00 -5.808055308e-01 1.027796576e+00 -1.716028610e-01 4.512606003e-02 1.64 4.344938875e+00 1.007873613e+00 -9.617483690e-01 6.838262936e-01 -4.691608910e-01 -3.324499033e-01 1.66 3.563107126e+00 5.845876046e-01 -1.304962910e+00 3.684281873e-01 -7.433439995e-01 -6.794981410e-01 1.68 2.851689996e+00 2.006344304e-01 -1.613327034e+00 7.967116727e-02 -9.956297256e-01 -9.980264030e-01 1.70 2.205409964e+00 -1.469270575e-01 -1.889526976e+00 -1.842584110e-01 -1.227411961e+00 -1.289919423e+00 1.72 1.619349855e+00 -4.608400600e-01 -2.136069206e+00 -4.250634518e-01 -1.440004821e+00 -1.556946126e+00 1.74 1.088929610e+00 -7.436622744e-01 -2.355291573e+00 -6.443424650e-01 -1.634646295e+00 -1.800766434e+00 1.76 6.098845086e-01 -9.977775602e-01 -2.549373748e+00 -8.435955548e-01 -1.812501676e+00 -2.022937664e+00 1.78 1.782447382e-01 -1.225406907e+00 -2.720347010e+00 -1.024230092e+00 -1.974666779e+00 -2.224920573e+00 1.80 -2.096837442e-01 -1.428618707e+00 -2.870103389e+00 -1.187566060e+00 -2.122170931e+00 -2.408085044e+00 1.82 -5.573371727e-01 -1.609338415e+00 -3.000404232e+00 -1.334841117e+00 -2.255979771e+00 -2.573715456e+00 1.84 -8.679107910e-01 -1.769357593e+00 -3.112888169e+00 -1.467215371e+00 -2.376997843e+00 -2.723015743e+00 1.86 -1.144374633e+00 -1.910342408e+00 -3.209078558e+00 -1.585775893e+00 -2.486071036e+00 -2.857114175e+00 1.88 -1.389487734e+00 -2.033841312e+00 -3.290390392e+00 -1.691540977e+00 -2.583988879e+00 -2.977067876e+00 1.90 -1.605795961e+00 -2.141284496e+00 -3.358136720e+00 -1.785464161e+00 -2.671486739e+00 -3.083867089e+00 1.92 -1.795647016e+00 -2.233991909e+00 -3.413534584e+00 -1.868438020e+00 -2.749247969e+00 -3.178439218e+00 1.94 -1.961223867e+00 -2.313190457e+00 -3.457710507e+00 -1.941297753e+00 -2.817906060e+00 -3.261652648e+00 1.96 -2.104556247e+00 -2.380020207e+00 -3.491705545e+00 -2.004824559e+00 -2.878046848e+00 -3.334320363e+00 1.98 -2.227530284e+00 -2.435539644e+00 -3.516479935e+00 -2.059748820e+00 -2.930210823e+00 -3.397203358e+00 2.00 -2.331897591e+00 -2.480730623e+00 -3.532917358e+00 -2.106753111e+00 -2.974895613e+00 -3.451013876e+00 2.02 -2.419283811e+00 -2.516503041e+00 -3.541828849e+00 -2.146475023e+00 -3.012558657e+00 -3.496418443e+00 2.04 -2.491196684e+00 -2.543699245e+00 -3.543956395e+00 -2.179509840e+00 -3.043620116e+00 -3.534040739e+00 2.06 -2.549033618e+00 -2.563098185e+00 -3.539976252e+00 -2.206413038e+00 -3.068466031e+00 -3.564464279e+00 2.08 -2.594088832e+00 -2.575419346e+00 -3.530502044e+00 -2.227702661e+00 -3.087451718e+00 -3.588234936e+00 2.10 -2.627560060e+00 -2.581326451e+00 -3.516087702e+00 -2.243861538e+00 -3.100905367e+00 -3.605863293e+00 2.12 -2.650554857e+00 -2.581430974e+00 -3.497230317e+00 -2.255339376e+00 -3.109131796e+00 -3.617826839e+00 2.14 -2.664096521e+00 -2.576295465e+00 -3.474372999e+00 -2.262554726e+00 -3.112416269e+00 -3.624572014e+00 2.16 -2.669129654e+00 -2.566436703e+00 -3.447907824e+00 -2.265896828e+00 -3.111028271e+00 -3.626516112e+00 2.18 -2.666531433e+00 -2.552331732e+00 -3.418178989e+00 -2.265727344e+00 -3.105225135e+00 -3.624049053e+00 2.20 -2.657134913e+00 -2.534429934e+00 -3.385486268e+00 -2.262381982e+00 -3.095255371e+00 -3.617535035e+00 2.22 -2.641709696e+00 -2.513143815e+00 -3.350088857e+00 -2.256172022e+00 -3.081361599e+00 -3.607314070e+00 2.24 -2.620958812e+00 -2.488847937e+00 -3.312209668e+00 -2.247385734e+00 -3.063782955e+00 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