# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2004--Zhou-X-W-Johnson-R-A-Wadley-H-N-G--Fe # implementation = 2004--Zhou-X-W--Fe--LAMMPS--ipr1 # composition = Fe # NOTE: These values are for static, unrelaxed structures and use the ideal # b/a and c/a ratios for the crystal structure, not the potential-specific # values. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2022-05-24 r A1--Cu--fcc A15--beta-W A2--W--bcc A3'--alpha-La--d A3--Mg--hcp A4--C--dc A5--beta-Sn A6--In--bct A7--alpha-As Ah--alpha-Po--sc 0.50 nan nan nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 1.520338837e+03 nan 0.74 nan nan nan nan nan nan nan nan 1.353072994e+03 nan 0.76 nan nan nan nan nan 1.053181992e+03 nan nan 1.205668826e+03 nan 0.78 nan nan nan nan nan 9.422682758e+02 nan nan 1.075511051e+03 nan 0.80 nan nan nan nan nan 8.440263640e+02 nan nan 9.604033263e+02 nan 0.82 nan nan nan nan nan 7.568435541e+02 nan nan 8.584682911e+02 nan 0.84 nan nan nan nan nan 6.793718974e+02 nan nan 7.680717645e+02 nan 0.86 nan nan nan nan nan 6.104571981e+02 nan nan 6.877884451e+02 nan 0.88 nan nan nan 1.530311672e+03 1.530391353e+03 5.490845592e+02 nan nan 6.163853272e+02 9.431190572e+02 0.90 nan 8.201475823e+02 nan 1.387076783e+03 1.387111217e+03 4.943479119e+02 8.547961932e+02 nan 5.527951463e+02 8.501088271e+02 0.92 nan 7.376663200e+02 nan 1.258135712e+03 1.258124791e+03 4.454455012e+02 7.702511879e+02 nan 4.960879781e+02 7.667661715e+02 0.94 nan 6.637516732e+02 nan 1.141912878e+03 1.141874735e+03 4.016825087e+02 6.944406946e+02 nan 4.454499820e+02 6.919945243e+02 0.96 nan 5.974468144e+02 nan 1.037020176e+03 1.036980953e+03 3.624637617e+02 6.263908346e+02 nan 4.001694923e+02 6.248553444e+02 0.98 nan 5.379128373e+02 nan 9.422323891e+02 9.422151489e+02 3.272730556e+02 5.652474817e+02 8.589284974e+02 3.596252665e+02 5.645273759e+02 1.00 8.564147369e+02 4.844112036e+02 7.473115354e+02 8.564767413e+02 8.564957565e+02 2.956610234e+02 5.102696462e+02 7.795301576e+02 3.232789731e+02 5.102779644e+02 1.02 7.787073351e+02 4.362970082e+02 6.779683599e+02 7.788117609e+02 7.788717847e+02 2.672373826e+02 4.608086974e+02 7.077093084e+02 2.906628238e+02 4.614462508e+02 1.04 7.082860416e+02 3.930115998e+02 6.152009269e+02 7.084102160e+02 7.085064374e+02 2.416626078e+02 4.162855488e+02 6.426990991e+02 2.613690240e+02 4.174403688e+02 1.06 6.444244375e+02 3.540614522e+02 5.583708630e+02 6.445442009e+02 6.446621418e+02 2.186383154e+02 3.761759576e+02 5.838185031e+02 2.350428719e+02 3.777349099e+02 1.08 5.864750915e+02 3.190006146e+02 5.069026287e+02 5.865699412e+02 5.866880210e+02 1.978969657e+02 3.400058800e+02 5.304573160e+02 2.113753503e+02 3.418651775e+02 1.10 5.338585095e+02 2.874219089e+02 4.602720908e+02 5.339167405e+02 5.340126684e+02 1.791965015e+02 3.073525760e+02 4.820690740e+02 1.900949535e+02 3.094222042e+02 1.12 4.860531224e+02 2.589591930e+02 4.180032224e+02 4.860740544e+02 4.861318477e+02 1.623180053e+02 2.778417397e+02 4.381647983e+02 1.709588497e+02 2.800477472e+02 1.14 4.425929645e+02 2.332884828e+02 3.796675670e+02 4.425837923e+02 4.425972874e+02 1.470653300e+02 2.511434453e+02 3.983091635e+02 1.537484802e+02 2.534312944e+02 1.16 4.030636789e+02 2.101228508e+02 3.448809045e+02 4.030334284e+02 4.030056621e+02 1.332634190e+02 2.269670995e+02 3.621139108e+02 1.382672365e+02 2.293040207e+02 1.18 3.670973932e+02 1.892059716e+02 3.132987479e+02 3.670529604e+02 3.669935554e+02 1.207571903e+02 2.050583733e+02 3.292290269e+02 1.243397000e+02 2.074315579e+02 1.20 3.343619690e+02 1.703066746e+02 2.846124060e+02 3.343081570e+02 3.342305963e+02 1.094113330e+02 1.851956659e+02 2.993344662e+02 1.118079936e+02 1.876056633e+02 1.22 3.045525633e+02 1.532176508e+02 2.585463273e+02 3.044943589e+02 3.044136366e+02 9.911010178e+01 1.671855118e+02 2.721367395e+02 1.005284176e+02 1.696395139e+02 1.24 2.773883632e+02 1.377555219e+02 2.348531463e+02 2.773330348e+02 2.772635916e+02 8.975501086e+01 1.508574877e+02 2.473705414e+02 9.036959332e+01 1.533651055e+02 1.26 2.526122694e+02 1.237609878e+02 2.133070540e+02 2.525696098e+02 2.525233854e+02 8.125959875e+01 1.360587864e+02 2.248004424e+02 8.121261567e+01 1.386301944e+02 1.28 2.299952970e+02 1.110959758e+02 1.936988749e+02 2.299755055e+02 2.299602735e+02 7.354497345e+01 1.226506155e+02 2.042212690e+02 7.295216500e+01 1.252958207e+02 1.30 2.093372288e+02 9.963957927e+01 1.758349287e+02 2.093476033e+02 2.093661118e+02 6.653694456e+01 1.105059680e+02 1.854539132e+02 6.549603649e+01 1.132326830e+02 1.32 1.904649040e+02 8.928319112e+01 1.595405407e+02 1.905074569e+02 1.905577337e+02 6.016636480e+01 9.950931680e+01 1.683400755e+02 5.876352581e+01 1.023193486e+02 1.34 1.732250774e+02 7.992743113e+01 1.446624344e+02 1.732962167e+02 1.733726446e+02 5.436990575e+01 8.955602475e+01 1.527367584e+02 5.268248210e+01 9.244107406e+01 1.36 1.574796549e+02 7.148008204e+01 1.310693272e+02 1.575714568e+02 1.576659094e+02 4.909133548e+01 8.055176006e+01 1.385132793e+02 4.718736078e+01 8.349151765e+01 1.38 1.431024191e+02 6.385513184e+01 1.186491392e+02 1.432043567e+02 1.433070428e+02 4.428144883e+01 7.241083677e+01 1.255495982e+02 4.221834584e+01 7.537499819e+01 1.40 1.299773713e+02 5.697261186e+01 1.073042984e+02 1.300778963e+02 1.301781448e+02 3.989705754e+01 6.505443208e+01 1.137352574e+02 3.772141287e+01 6.800767794e+01 1.42 1.179975380e+02 5.075814790e+01 9.694795283e+01 1.180855685e+02 1.181729361e+02 3.589974276e+01 5.840930217e+01 1.029680120e+02 3.364853546e+01 6.131669465e+01 1.44 1.070631369e+02 4.514368194e+01 8.750105764e+01 1.071295686e+02 1.071953008e+02 3.225497861e+01 5.240701642e+01 9.315338698e+01 2.995750237e+01 5.523734256e+01 1.46 9.708093626e+01 4.006783314e+01 7.889127350e+01 9.711996644e+01 9.715840434e+01 2.893220254e+01 4.698408593e+01 8.420451802e+01 2.661131958e+01 4.971073967e+01 1.48 8.796367936e+01 3.547680568e+01 7.105189261e+01 8.797353361e+01 8.798293608e+01 2.590418491e+01 4.208181465e+01 7.604190368e+01 2.357714108e+01 4.468241545e+01 1.50 7.963122824e+01 3.132409526e+01 6.392123064e+01 7.961400654e+01 7.959645964e+01 2.314664174e+01 3.764634433e+01 6.859394764e+01 2.082592279e+01 4.010272640e+01 1.52 7.201197772e+01 2.757016356e+01 5.744201773e+01 7.197271124e+01 7.193321849e+01 2.063767161e+01 3.362860512e+01 6.179699993e+01 1.833179181e+01 3.592789016e+01 1.54 6.504296970e+01 2.418085825e+01 5.156038811e+01 6.498827189e+01 6.493341985e+01 1.835702022e+01 2.998426641e+01 5.559493270e+01 1.607159989e+01 3.212022952e+01 1.56 5.866951713e+01 2.112598170e+01 4.622576437e+01 5.860631214e+01 5.854300322e+01 1.628577958e+01 2.667386471e+01 4.993803692e+01 1.402473822e+01 2.864776365e+01 1.58 5.284343399e+01 1.837799193e+01 4.139043632e+01 5.277808067e+01 5.271265774e+01 1.440615942e+01 2.366275458e+01 4.478164274e+01 1.217271368e+01 2.548281039e+01 1.60 4.752142504e+01 1.591086488e+01 3.700964054e+01 4.745930283e+01 4.739713412e+01 1.270151786e+01 2.092102838e+01 4.008492277e+01 1.049875917e+01 2.260062301e+01 1.62 4.266389053e+01 1.369982716e+01 3.304152632e+01 4.260933044e+01 4.255473933e+01 1.115644389e+01 1.842307669e+01 3.581034610e+01 8.987518683e+00 1.997839559e+01 1.64 3.823396316e+01 1.172132540e+01 2.944706976e+01 3.819031948e+01 3.814665505e+01 9.756670456e+00 1.614725033e+01 3.192310333e+01 7.624743014e+00 1.759491963e+01 1.66 3.419719087e+01 9.953087549e+00 2.618994003e+01 3.416688374e+01 3.413656271e+01 8.488976880e+00 1.407487444e+01 2.839103877e+01 6.397165166e+00 1.543025181e+01 1.68 3.052138562e+01 8.374194016e+00 2.323642477e+01 3.050583222e+01 3.049026949e+01 7.341012033e+00 1.218936410e+01 2.518444013e+01 5.292410118e+00 1.346569554e+01 1.70 2.717675987e+01 6.965271583e+00 2.055551041e+01 2.717623355e+01 2.717570095e+01 6.301258185e+00 1.047565774e+01 2.227601312e+01 4.299028070e+00 1.168395327e+01 1.72 2.413588049e+01 5.708397969e+00 1.811906443e+01 2.414940809e+01 2.416293144e+01 5.359057354e+00 8.919810814e+00 1.964054943e+01 3.406520964e+00 1.006914360e+01 1.74 2.137355811e+01 4.587006894e+00 1.590200808e+01 2.139897451e+01 2.142438800e+01 4.504770569e+00 7.508877844e+00 1.725472769e+01 2.605369604e+00 8.606760141e+00 1.76 1.886674148e+01 3.585812561e+00 1.388266654e+01 1.890094750e+01 1.893515155e+01 3.729975085e+00 6.230891147e+00 1.509677493e+01 1.887023563e+00 7.283605236e+00 1.78 1.659400738e+01 2.690833265e+00 1.204271760e+01 1.663338159e+01 1.667275445e+01 3.027452062e+00 5.074790760e+00 1.314624011e+01 1.243778852e+00 6.087521698e+00 1.80 1.453533245e+01 1.889508019e+00 1.036682230e+01 1.457619218e+01 1.461705097e+01 2.391145314e+00 4.030463738e+00 1.138390253e+01 6.687126692e-01 5.007330306e+00 1.82 1.267190558e+01 1.170795277e+00 8.841933397e+00 1.271092509e+01 1.274994397e+01 1.815895739e+00 3.088614494e+00 9.791464170e+00 1.555551131e-01 4.032629754e+00 1.84 1.098586608e+01 5.252325482e-01 7.456706599e+00 1.102036782e+01 1.105486912e+01 1.297196376e+00 2.240745019e+00 8.351588698e+00 -3.013544277e-01 3.153714503e+00 1.86 9.460010307e+00 -5.519527037e-02 6.200859784e+00 9.488135018e+00 9.516259437e+00 8.309385033e-01 1.479064038e+00 7.048038859e+00 -7.071110783e-01 2.361469475e+00 1.88 8.077925010e+00 -5.771953856e-01 5.064880708e+00 8.098688899e+00 8.119452584e+00 4.132792022e-01 7.964678359e-01 5.865976173e+00 -1.066244856e+00 1.647424762e+00 1.90 6.824056579e+00 -1.046403557e+00 4.039652337e+00 6.837310271e+00 6.850563819e+00 4.047604794e-02 1.864143888e-01 4.792153280e+00 -1.382811631e+00 1.003742910e+00 1.92 5.684204098e+00 -1.467618655e+00 3.116405202e+00 5.690508214e+00 5.696812229e+00 -2.911562160e-01 -3.571018563e-01 3.815207021e+00 -1.660460185e+00 4.233919200e-01 1.94 4.645843931e+00 -1.844979342e+00 2.286581032e+00 4.646279432e+00 4.646714851e+00 -5.853425775e-01 -8.396752083e-01 2.925621406e+00 -1.902579129e+00 -9.977982432e-02 1.96 3.698401758e+00 -2.182146725e+00 1.541820405e+00 3.694346734e+00 3.690291652e+00 -8.458750947e-01 -1.266560390e+00 2.115599026e+00 -2.112411015e+00 -5.709750303e-01 1.98 2.833273952e+00 -2.482407470e+00 8.739809128e-01 2.826180912e+00 2.819087831e+00 -1.076618828e+00 -1.642743792e+00 1.378774054e+00 -2.293128485e+00 -9.944905500e-01 2.00 2.043560358e+00 -2.748779611e+00 2.752009416e-01 2.034772905e+00 2.025985423e+00 -1.281447774e+00 -1.972974706e+00 7.098216230e-01 -2.447863697e+00 -1.373867543e+00 2.02 1.323679301e+00 -2.984065701e+00 -2.619701682e-01 1.314308366e+00 1.304937411e+00 -1.464126686e+00 -2.261753659e+00 1.041439235e-01 -2.579658633e+00 -1.712087555e+00 2.04 6.689826949e-01 -3.190883029e+00 -7.443825897e-01 6.598484779e-01 6.507142463e-01 -1.628112367e+00 -2.513269649e+00 -4.424471863e-01 -2.691376561e+00 -2.011763731e+00 2.06 7.533028843e-02 -3.371700868e+00 -1.178163769e+00 6.696341237e-02 5.859651925e-02 -1.776346853e+00 -2.731362913e+00 -9.338969364e-01 -2.785625342e+00 -2.275341963e+00 2.08 -4.611039260e-01 -3.528837856e+00 -1.568590221e+00 -4.684224307e-01 -4.757409476e-01 -1.911207774e+00 -2.919472266e+00 -1.374027790e+00 -2.864699613e+00 -2.505189467e+00 2.10 -9.440425996e-01 -3.664466231e+00 -1.920129075e+00 -9.502208826e-01 -9.563991593e-01 -2.034499481e+00 -3.080654705e+00 -1.766583860e+00 -2.930507371e+00 -2.703677553e+00 2.12 -1.377113993e+00 -3.780608712e+00 -2.236481665e+00 -1.382187670e+00 -1.387261343e+00 -2.147481218e+00 -3.217607360e+00 -2.115230663e+00 -2.984685561e+00 -2.873165115e+00 2.14 -1.763912433e+00 -3.879135509e+00 -2.520757826e+00 -1.767990102e+00 -1.772067767e+00 -2.250632658e+00 -3.332756082e+00 -2.423563882e+00 -3.028690586e+00 -3.016001338e+00 2.16 -2.107921970e+00 -3.961758345e+00 -2.775585736e+00 -2.111145075e+00 -2.114368177e+00 -2.343366147e+00 -3.428308007e+00 -2.695044860e+00 -3.063851933e+00 -3.134470957e+00 2.18 -2.412542135e+00 -4.030028028e+00 -3.003282508e+00 -2.415057351e+00 -2.417572565e+00 -2.425278511e+00 -3.506342736e+00 -2.933008725e+00 -3.090929541e+00 -3.230799178e+00 2.20 -2.681038326e+00 -4.085335554e+00 -3.205926453e+00 -2.682982346e+00 -2.684926366e+00 -2.496265951e+00 -3.568847936e+00 -3.140617832e+00 -3.109449171e+00 -3.307135076e+00 2.22 -2.916551132e+00 -4.128914040e+00 -3.385440838e+00 -2.918043028e+00 -2.919534929e+00 -2.556449270e+00 -3.617742791e+00 -3.320857528e+00 -3.119226780e+00 -3.365578903e+00 2.24 -3.122103371e+00 -4.161862457e+00 -3.543630567e+00 -3.123242519e+00 -3.124381672e+00 -2.606116533e+00 -3.654870388e+00 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