# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2017--Wu-C-Lee-B-J-Su-X--Ni-Fe # implementation = 2017--Wu-C--Ni-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 2024-11-27 r Fe Ni Ni Ni Fe Fe 0.02 7.835776356e+02 1.192811354e+03 1.093458968e+03 0.04 7.403032816e+02 1.123164104e+03 1.028796904e+03 0.06 6.990184814e+02 1.057435221e+03 9.682423750e+02 0.08 6.597065328e+02 9.954101045e+02 9.114399492e+02 0.10 6.223295524e+02 9.368856465e+02 8.580843707e+02 0.12 5.868357515e+02 8.816696230e+02 8.079109096e+02 0.14 5.531645230e+02 8.295801248e+02 7.606877392e+02 0.16 5.212499739e+02 7.804450146e+02 7.162099150e+02 0.18 4.910233631e+02 7.341014131e+02 6.742946143e+02 0.20 4.624147678e+02 6.903952111e+02 6.347773648e+02 0.22 4.353542129e+02 6.491806072e+02 5.975090558e+02 0.24 4.097724261e+02 6.103196690e+02 5.623535579e+02 0.26 3.856013372e+02 5.736819180e+02 5.291858267e+02 0.28 3.627744025e+02 5.391439342e+02 4.978903806e+02 0.30 3.412268117e+02 5.065889834e+02 4.683600773e+02 0.32 3.208956190e+02 4.759066620e+02 4.404951207e+02 0.34 3.017198230e+02 4.469925618e+02 4.142022511e+02 0.36 2.836404166e+02 4.197479509e+02 3.893940788e+02 0.38 2.666004177e+02 3.940794720e+02 3.659885301e+02 0.40 2.505448876e+02 3.698988564e+02 3.439083829e+02 0.42 2.354209440e+02 3.471226525e+02 3.230808721e+02 0.44 2.211777683e+02 3.256719694e+02 3.034373514e+02 0.46 2.077666092e+02 3.054722323e+02 2.849129996e+02 0.48 1.951407834e+02 2.864529525e+02 2.674465627e+02 0.50 1.832556708e+02 2.685475082e+02 2.509801247e+02 0.52 1.720687051e+02 2.516929376e+02 2.354589026e+02 0.54 1.615393580e+02 2.358297419e+02 2.208310605e+02 0.56 1.516291171e+02 2.209016998e+02 2.070475400e+02 0.58 1.423014551e+02 2.068556909e+02 1.940619039e+02 0.60 1.335217929e+02 1.936415290e+02 1.818301926e+02 0.62 1.252574540e+02 1.812118035e+02 1.703107893e+02 0.64 1.174776121e+02 1.695217297e+02 1.594642947e+02 0.66 1.101532318e+02 1.585290070e+02 1.492534100e+02 0.68 1.032570032e+02 1.481936844e+02 1.396428254e+02 0.70 9.676327206e+01 1.384780332e+02 1.305991169e+02 0.72 9.064796502e+01 1.293464264e+02 1.220906472e+02 0.74 8.488851296e+01 1.207652244e+02 1.140874730e+02 0.76 7.946377187e+01 1.127026672e+02 1.065612569e+02 0.78 7.435394324e+01 1.051287719e+02 9.948518391e+01 0.80 6.954049466e+01 9.801523577e+01 9.283388212e+01 0.82 6.500608153e+01 9.133534456e+01 8.658334795e+01 0.84 6.073447066e+01 8.506388561e+01 8.071087479e+01 0.86 5.671046634e+01 7.917706567e+01 7.519498539e+01 0.88 5.291983954e+01 7.365243312e+01 7.001536776e+01 0.90 4.934926036e+01 6.846880429e+01 6.515281418e+01 0.92 4.598623431e+01 6.360619379e+01 6.058916351e+01 0.94 4.281904235e+01 5.904574855e+01 5.630724618e+01 0.96 3.983668488e+01 5.476968541e+01 5.229083219e+01 0.98 3.702882959e+01 5.076123207e+01 4.852458157e+01 1.00 3.438576320e+01 4.700457120e+01 4.499399753e+01 1.02 3.189834687e+01 4.348478764e+01 4.168538186e+01 1.04 2.955797517e+01 4.018781832e+01 3.858579268e+01 1.06 2.735653842e+01 3.710040503e+01 3.568300429e+01 1.08 2.528638814e+01 3.421004960e+01 3.296546918e+01 1.10 2.334030544e+01 3.150497168e+01 3.042228187e+01 1.12 2.151147211e+01 2.897406866e+01 2.804314466e+01 1.14 1.979344425e+01 2.660687783e+01 2.581833519e+01 1.16 1.818012800e+01 2.439354062e+01 2.373867554e+01 1.18 1.666575754e+01 2.232476875e+01 2.179550313e+01 1.20 1.524487478e+01 2.039181223e+01 1.998064291e+01 1.22 1.391231082e+01 1.858642913e+01 1.828638111e+01 1.24 1.266316892e+01 1.690085701e+01 1.670544039e+01 1.26 1.149280880e+01 1.532778587e+01 1.523095615e+01 1.28 1.039683220e+01 1.386033262e+01 1.385645421e+01 1.30 9.371069505e+00 1.249201693e+01 1.257582957e+01 1.32 8.411567382e+00 1.121673847e+01 1.138332633e+01 1.34 7.514577274e+00 1.002875528e+01 1.027351860e+01 1.36 6.676544722e+00 8.922663466e+00 9.241292500e+00 1.38 5.894099366e+00 7.893377945e+00 8.281829042e+00 1.40 5.164045619e+00 6.936114258e+00 7.390587934e+00 1.42 4.483353911e+00 6.046371406e+00 6.563292230e+00 1.44 3.849152461e+00 5.219915642e+00 5.795913815e+00 1.46 3.258719541e+00 4.452765146e+00 5.084659634e+00 1.48 2.709476164e+00 3.741175567e+00 4.425958663e+00 1.50 2.198979196e+00 3.081626365e+00 3.816449582e+00 1.52 1.724914815e+00 2.470807912e+00 3.252969080e+00 1.54 1.285092338e+00 1.905609328e+00 2.732540820e+00 1.56 8.774383475e-01 1.383106972e+00 2.252364954e+00 1.58 4.999911276e-01 9.005536106e-01 1.809808243e+00 1.60 1.508953675e-01 4.553681651e-01 1.402394667e+00 1.62 -1.716028610e-01 4.512606003e-02 1.027796576e+00 1.64 -4.691608910e-01 -3.324499033e-01 6.838262936e-01 1.66 -7.433439995e-01 -6.794981410e-01 3.684281873e-01 1.68 -9.956297256e-01 -9.980264030e-01 7.967116727e-02 1.70 -1.227411961e+00 -1.289919423e+00 -1.842584110e-01 1.72 -1.440004821e+00 -1.556946126e+00 -4.250634518e-01 1.74 -1.634646295e+00 -1.800766434e+00 -6.443424650e-01 1.76 -1.812501676e+00 -2.022937664e+00 -8.435955548e-01 1.78 -1.974666779e+00 -2.224920573e+00 -1.024230092e+00 1.80 -2.122170931e+00 -2.408085044e+00 -1.187566060e+00 1.82 -2.255979771e+00 -2.573715456e+00 -1.334841117e+00 1.84 -2.376997843e+00 -2.723015743e+00 -1.467215371e+00 1.86 -2.486071036e+00 -2.857114175e+00 -1.585775893e+00 1.88 -2.583988879e+00 -2.977067876e+00 -1.691540977e+00 1.90 -2.671486739e+00 -3.083867089e+00 -1.785464161e+00 1.92 -2.749247969e+00 -3.178439218e+00 -1.868438020e+00 1.94 -2.817906060e+00 -3.261652648e+00 -1.941297753e+00 1.96 -2.878046848e+00 -3.334320363e+00 -2.004824559e+00 1.98 -2.930210823e+00 -3.397203358e+00 -2.059748820e+00 2.00 -2.974895613e+00 -3.451013876e+00 -2.106753111e+00 2.02 -3.012558657e+00 -3.496418443e+00 -2.146475023e+00 2.04 -3.043620116e+00 -3.534040739e+00 -2.179509840e+00 2.06 -3.068466031e+00 -3.564464279e+00 -2.206413038e+00 2.08 -3.087451718e+00 -3.588234936e+00 -2.227702661e+00 2.10 -3.100905367e+00 -3.605863293e+00 -2.243861538e+00 2.12 -3.109131796e+00 -3.617826839e+00 -2.255339376e+00 2.14 -3.112416269e+00 -3.624572014e+00 -2.262554726e+00 2.16 -3.111028271e+00 -3.626516112e+00 -2.265896828e+00 2.18 -3.105225135e+00 -3.624049053e+00 -2.265727344e+00 2.20 -3.095255371e+00 -3.617535035e+00 -2.262381982e+00 2.22 -3.081361599e+00 -3.607314070e+00 -2.256172022e+00 2.24 -3.063782955e+00 -3.593703427e+00 -2.247385734e+00 2.26 -3.042756907e+00 -3.576998975e+00 -2.236289719e+00 2.28 -3.018520424e+00 -3.557476451e+00 -2.223130152e+00 2.30 -2.991310502e+00 -3.535392655e+00 -2.208133946e+00 2.32 -2.961364065e+00 -3.510986574e+00 -2.191509839e+00 2.34 -2.928917331e+00 -3.484480453e+00 -2.173449408e+00 2.36 -2.894204725e+00 -3.456080804e+00 -2.154128015e+00 2.38 -2.857457468e+00 -3.425979376e+00 -2.133705685e+00 2.40 -2.818901973e+00 -3.394354066e+00 -2.112327935e+00 2.42 -2.778758158e+00 -3.361369793e+00 -2.090126539e+00 2.44 -2.737237825e+00 -3.327179329e+00 -2.067220254e+00 2.46 -2.694543163e+00 -3.291924086e+00 -2.043715496e+00 2.48 -2.650865493e+00 -3.255734867e+00 -2.019706990e+00 2.50 -2.606384276e+00 -3.218732572e+00 -1.995278380e+00 2.52 -2.561266422e+00 -3.181028875e+00 -1.970502830e+00 2.54 -2.515665916e+00 -3.142726854e+00 -1.945443598e+00 2.56 -2.469723727e+00 -3.103921590e+00 -1.920154617e+00 2.58 -2.423567979e+00 -3.064700727e+00 -1.894681067e+00 2.60 -2.377314352e+00 -3.025145004e+00 -1.869059969e+00 2.62 -2.331066652e+00 -2.985328742e+00 -1.843320796e+00 2.64 -2.284917512e+00 -2.945320305e+00 -1.817486102e+00 2.66 -2.238949178e+00 -2.905182537e+00 -1.791572206e+00 2.68 -2.193234332e+00 -2.864973151e+00 -1.765589897e+00 2.70 -2.147836928e+00 -2.824745112e+00 -1.739545194e+00 2.72 -2.102813002e+00 -2.784546970e+00 -1.713440151e+00 2.74 -2.058211448e+00 -2.744423194e+00 -1.687273700e+00 2.76 -2.014074733e+00 -2.704414454e+00 -1.661042530e+00 2.78 -1.970439565e+00 -2.664557908e+00 -1.634741998e+00 2.80 -1.927337485e+00 -2.624887451e+00 -1.608367038e+00 2.82 -1.884795414e+00 -2.585433947e+00 -1.581913072e+00 2.84 -1.842836131e+00 -2.546225457e+00 -1.555376873e+00 2.86 -1.801478710e+00 -2.507287430e+00 -1.528757376e+00 2.88 -1.760738908e+00 -2.468642899e+00 -1.502056394e+00 2.90 -1.720629508e+00 -2.430312649e+00 -1.475279210e+00 2.92 -1.681160635e+00 -2.392315380e+00 -1.448435033e+00 2.94 -1.642340035e+00 -2.354667857e+00 -1.421537276e+00 2.96 -1.604173324e+00 -2.317385049e+00 -1.394603656e+00 2.98 -1.566664219e+00 -2.280480256e+00 -1.367656104e+00 3.00 -1.529814741e+00 -2.243965232e+00 -1.340720481e+00 3.02 -1.493625398e+00 -2.207850297e+00 -1.313826135e+00 3.04 -1.458095354e+00 -2.172144438e+00 -1.287005290e+00 3.06 -1.423222579e+00 -2.136855410e+00 -1.260292329e+00 3.08 -1.389003982e+00 -2.101989829e+00 -1.233722991e+00 3.10 -1.355435534e+00 -2.067553249e+00 -1.207333529e+00 3.12 -1.322512382e+00 -2.033550250e+00 -1.181159871e+00 3.14 -1.290228942e+00 -1.999984509e+00 -1.155236824e+00 3.16 -1.258578993e+00 -1.966858869e+00 -1.129597366e+00 3.18 -1.227555756e+00 -1.934175403e+00 -1.104272030e+00 3.20 -1.197151967e+00 -1.901935479e+00 -1.079288431e+00 3.22 -1.167359942e+00 -1.870139813e+00 -1.054670926e+00 3.24 -1.138171640e+00 -1.838788523e+00 -1.030440414e+00 3.26 -1.109578712e+00 -1.807881180e+00 -1.006614275e+00 3.28 -1.081572549e+00 -1.777416854e+00 -9.832064244e-01 3.30 -1.054144333e+00 -1.747394157e+00 -9.602274778e-01 3.32 -1.027285066e+00 -1.717811281e+00 -9.376849901e-01 3.34 -1.000985612e+00 -1.688666043e+00 -9.155837551e-01 3.36 -9.752367290e-01 -1.659955911e+00 -8.939261376e-01 3.38 -9.500290944e-01 -1.631678045e+00 -8.727124190e-01 3.40 -9.253533336e-01 -1.603829321e+00 -8.519411361e-01 3.42 -9.012000429e-01 -1.576406364e+00 -8.316094004e-01 3.44 -8.775598100e-01 -1.549405571e+00 -8.117131863e-01 3.46 -8.544232336e-01 -1.522823139e+00 -7.922475831e-01 3.48 -8.317809397e-01 -1.496655083e+00 -7.732070070e-01 3.50 -8.096235977e-01 -1.470897262e+00 -7.545853759e-01 3.52 -7.879419330e-01 -1.445545393e+00 -7.363762472e-01 3.54 -7.667267400e-01 -1.420595075e+00 -7.185729259e-01 3.56 -7.459688927e-01 -1.396041800e+00 -7.011685460e-01 3.58 -7.256593541e-01 -1.371880972e+00 -6.841561310e-01 3.60 -7.057891850e-01 -1.348107916e+00 -6.675286391e-01 3.62 -6.863495515e-01 -1.324717899e+00 -6.512789963e-01 3.64 -6.673317315e-01 -1.301706133e+00 -6.354001208e-01 3.66 -6.487271206e-01 -1.279067792e+00 -6.198849416e-01 3.68 -6.305272372e-01 -1.256798020e+00 -6.047264132e-01 3.70 -6.127237266e-01 -1.234891938e+00 -5.899175273e-01 3.72 -5.953083649e-01 -1.213344655e+00 -5.754513226e-01 3.74 -5.782730623e-01 -1.192151275e+00 -5.613208929e-01 3.76 -5.616098654e-01 -1.171306900e+00 -5.475193947e-01 3.78 -5.453109595e-01 -1.150806645e+00 -5.340400532e-01 3.80 -5.293686705e-01 -1.130645633e+00 -5.208761681e-01 3.82 -5.137754658e-01 -1.110819007e+00 -5.080211184e-01 3.84 -4.985239559e-01 -1.091321933e+00 -4.954683668e-01 3.86 -4.836068944e-01 -1.072149604e+00 -4.832114632e-01 3.88 -4.690171791e-01 -1.053297242e+00 -4.712440482e-01 3.90 -4.547478514e-01 -1.034760103e+00 -4.595598559e-01 3.92 -4.396748192e-01 -1.014306381e+00 -4.469731656e-01 3.94 -4.099120274e-01 -9.636010333e-01 -4.187078978e-01 3.96 -3.314917665e-01 -8.078901080e-01 -3.384588700e-01 3.98 -1.700969556e-01 -4.466122297e-01 -1.712173698e-01 4.00 -1.721860142e-27 -6.197445043e-27 -1.515144828e-27 4.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.20 0.000000000e+00 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