# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Fereidonnejad-R-Moghaddam-A-O-Moaddeli-M--Al-Hf # implementation = 2022--Fereidonnejad-R--Al-Hf--LAMMPS--ipr1 # composition = Hf # 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 2022-10-04 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 nan nan 0.74 nan nan nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan -5.946916173e+01 nan nan nan nan 0.80 nan nan nan nan nan -5.496564326e+01 nan nan nan nan 0.82 nan nan nan nan nan -5.075044463e+01 nan nan -4.006974556e+01 nan 0.84 nan nan nan nan nan -4.680770531e+01 nan nan -3.543888940e+01 nan 0.86 nan nan nan nan nan -4.312236531e+01 nan nan -3.118507580e+01 nan 0.88 nan nan nan nan nan -3.968012581e+01 nan nan -2.728353300e+01 nan 0.90 nan -1.824486308e+01 nan nan nan -3.646741186e+01 nan nan -2.371093232e+01 -3.649342435e+01 0.92 nan -1.213883853e+01 nan nan nan -3.347133693e+01 -2.240146910e+01 nan -2.044530984e+01 -3.201614492e+01 0.94 nan -6.615295441e+00 nan nan nan -3.067966921e+01 -1.758753692e+01 nan -1.746599213e+01 -2.788850510e+01 0.96 nan -1.634366171e+00 nan nan nan -2.808079959e+01 -1.321011584e+01 nan -1.475352579e+01 -2.408888446e+01 0.98 nan 2.841511181e+00 -1.640630321e+01 nan nan -2.566371130e+01 -9.239788593e+00 nan -1.228961080e+01 -2.059684376e+01 1.00 nan 6.847712874e+00 -1.071327356e+01 nan -2.682229732e+01 -2.341795091e+01 -5.648844237e+00 -2.055329747e+01 -1.005703720e+01 -1.739306466e+01 1.02 -2.091754212e+01 1.041754381e+01 -5.527216043e+00 -2.109161603e+01 -2.126568994e+01 -2.133360091e+01 -2.411187616e+00 -1.536120518e+01 -8.039625231e+00 -1.445929254e+01 1.04 -1.581319099e+01 1.358234632e+01 -8.158956210e-01 -1.598432386e+01 -1.615545672e+01 -1.940125352e+01 4.977466993e-01 -1.060606954e+01 -6.222168498e+00 -1.177828203e+01 1.06 -1.112886756e+01 1.637160357e+01 3.451191297e+00 -1.129710327e+01 -1.146533898e+01 -1.761198587e+01 3.101076183e+00 -6.261359282e+00 -4.590380188e+00 -9.333745149e+00 1.08 -6.839624739e+00 1.881303799e+01 7.302900571e+00 -7.005006582e+00 -7.170388425e+00 -1.595733636e+01 5.420547928e+00 -2.301904155e+00 -3.130842098e+00 -7.110302226e+00 1.10 -2.921766742e+00 2.093270484e+01 1.076652048e+01 -3.084337407e+00 -3.246908073e+00 -1.442928215e+01 7.476612343e+00 1.296167966e+00 -1.830956361e+00 -5.093434987e+00 1.12 6.472074298e-01 2.275508120e+01 1.386784821e+01 4.874058366e-01 3.276042434e-01 -1.302021775e+01 9.288493171e+00 4.555491275e+00 -6.788996538e-01 -3.269442062e+00 1.14 3.888657938e+00 2.430315053e+01 1.663126272e+01 3.731583890e+00 3.574509843e+00 -1.172293475e+01 1.087425383e+01 7.497519525e+00 3.364200473e-01 -1.625396765e+00 1.16 6.822856102e+00 2.559848313e+01 1.907979449e+01 6.668468646e+00 6.514081190e+00 -1.053060237e+01 1.225086054e+01 1.014258116e+01 1.225404570e+00 -1.491068130e-01 1.18 9.469033995e+00 2.666131254e+01 2.123519207e+01 9.317292739e+00 9.165551483e+00 -9.436749026e+00 1.343424214e+01 1.250993205e+01 1.997804352e+00 1.170923876e+00 1.20 1.184543192e+01 2.751060817e+01 2.311798539e+01 1.169629703e+01 1.154716214e+01 -8.435244783e+00 1.443934684e+01 1.461780584e+01 2.662755241e+00 2.345531469e+00 1.22 1.396934407e+01 2.816414432e+01 2.474754650e+01 1.382277627e+01 1.367620846e+01 -7.520284591e+00 1.528019617e+01 1.648346223e+01 3.228813334e+00 3.384926807e+00 1.24 1.585716207e+01 2.863856573e+01 2.614214720e+01 1.571312261e+01 1.556908314e+01 -6.686372548e+00 1.596993601e+01 1.812323304e+01 3.703987939e+00 4.298728154e+00 1.26 1.752441666e+01 2.894944984e+01 2.731901417e+01 1.738286734e+01 1.724131802e+01 -5.928306750e+00 1.652088518e+01 1.955256637e+01 4.095772772e+00 5.095992375e+00 1.28 1.898581783e+01 2.911136590e+01 2.829438166e+01 1.884672097e+01 1.870762411e+01 -5.241164856e+00 1.694458135e+01 2.078606874e+01 4.411175542e+00 5.785244590e+00 1.30 2.025529289e+01 2.913793116e+01 2.908354146e+01 2.011861134e+01 1.998192978e+01 -4.620290393e+00 1.725182468e+01 2.183754543e+01 4.656745859e+00 6.374506257e+00 1.32 2.134602318e+01 2.904186411e+01 2.970089085e+01 2.121172030e+01 2.107741742e+01 -4.061279665e+00 1.745271920e+01 2.272003896e+01 4.838601679e+00 6.871321940e+00 1.34 2.227047914e+01 2.883503510e+01 3.015997812e+01 2.213851881e+01 2.200655847e+01 -3.559969299e+00 1.755671202e+01 2.344586601e+01 4.962454344e+00 7.282784712e+00 1.36 2.304045376e+01 2.852851432e+01 3.047354600e+01 2.291080034e+01 2.278114692e+01 -3.112424420e+00 1.757263047e+01 2.402665261e+01 5.033632235e+00 7.615560220e+00 1.38 2.366709470e+01 2.813261741e+01 3.065357315e+01 2.353971307e+01 2.341233144e+01 -2.714927332e+00 1.750871740e+01 2.447336773e+01 5.057103200e+00 7.875909634e+00 1.40 2.416093503e+01 2.765694861e+01 3.071131361e+01 2.403579054e+01 2.391064606e+01 -2.363966775e+00 1.737266449e+01 2.479635549e+01 5.037495752e+00 8.069711390e+00 1.42 2.453192245e+01 2.711044175e+01 3.065733437e+01 2.440898096e+01 2.428603947e+01 -2.056227698e+00 1.717164394e+01 2.500536583e+01 4.979119123e+00 8.202481817e+00 1.44 2.478944754e+01 2.650139912e+01 3.050155128e+01 2.466867535e+01 2.454790317e+01 -1.788581476e+00 1.691233840e+01 2.510958388e+01 4.885982119e+00 8.279394793e+00 1.46 2.494237047e+01 2.583752826e+01 3.025326317e+01 2.482373439e+01 2.470509831e+01 -1.558076637e+00 1.660096940e+01 2.511765796e+01 4.761811012e+00 8.305300333e+00 1.48 2.499904673e+01 2.512597692e+01 2.992118436e+01 2.488251401e+01 2.476598129e+01 -1.361930008e+00 1.624332417e+01 2.503772632e+01 4.610066448e+00 8.284742269e+00 1.50 2.496735172e+01 2.437336612e+01 2.951347568e+01 2.485289007e+01 2.473842841e+01 -1.197518265e+00 1.584478118e+01 2.487744270e+01 4.433959468e+00 8.221975047e+00 1.52 2.485470410e+01 2.358582153e+01 2.903777387e+01 2.474228168e+01 2.462985926e+01 -1.062369925e+00 1.541033415e+01 2.464400074e+01 4.236466618e+00 8.120979621e+00 1.54 2.466808830e+01 2.276900311e+01 2.850121971e+01 2.455767373e+01 2.444725917e+01 -9.541576765e-01 1.494461493e+01 2.434415722e+01 4.020344333e+00 7.985478578e+00 1.56 2.441407595e+01 2.192813328e+01 2.791048476e+01 2.430563829e+01 2.419720063e+01 -8.706910847e-01 1.445191521e+01 2.398425431e+01 3.788142291e+00 7.818950488e+00 1.58 2.409884630e+01 2.106802345e+01 2.727179668e+01 2.399235504e+01 2.388586378e+01 -8.099096666e-01 1.393620696e+01 2.357024071e+01 3.542216115e+00 7.624643475e+00 1.60 2.372820584e+01 2.019309931e+01 2.659096355e+01 2.362363090e+01 2.351905595e+01 -7.698762562e-01 1.340116153e+01 2.310769197e+01 3.284739403e+00 7.405588194e+00 1.62 2.330760695e+01 1.930742461e+01 2.587339679e+01 2.320491867e+01 2.310223039e+01 -7.487707156e-01 1.285016791e+01 2.260182975e+01 3.017715082e+00 7.164610333e+00 1.64 2.284216576e+01 1.841472371e+01 2.512413308e+01 2.274133491e+01 2.264050405e+01 -7.448839338e-01 1.228635002e+01 2.205754021e+01 2.742986123e+00 6.904341979e+00 1.66 2.233667920e+01 1.751840293e+01 2.434785518e+01 2.223767694e+01 2.213867469e+01 -7.566121033e-01 1.171258308e+01 2.147939159e+01 2.462245637e+00 6.627232462e+00 1.68 2.179564124e+01 1.662157071e+01 2.354891175e+01 2.169843917e+01 2.160123710e+01 -7.824534277e-01 1.113150906e+01 2.087165092e+01 2.177046350e+00 6.335558792e+00 1.70 2.122325846e+01 1.572705666e+01 2.273133612e+01 2.112782856e+01 2.103239865e+01 -8.210045719e-01 1.054555125e+01 2.023829992e+01 1.888809644e+00 6.031435563e+00 1.72 2.062346486e+01 1.483742960e+01 2.189886419e+01 2.052977951e+01 2.043609415e+01 -8.709511364e-01 9.956928081e+00 1.958305031e+01 1.598833951e+00 5.716824361e+00 1.74 1.999993599e+01 1.395501453e+01 2.105495144e+01 1.990796797e+01 1.981599994e+01 -9.310625283e-01 9.367666148e+00 1.890935820e+01 1.308302939e+00 5.393542643e+00 1.76 1.935610249e+01 1.308190875e+01 2.020278902e+01 1.926582495e+01 1.917554741e+01 -1.000187636e+00 8.779612511e+00 1.822043794e+01 1.018293095e+00 5.063272178e+00 1.78 1.869516291e+01 1.221999701e+01 1.934531910e+01 1.860654941e+01 1.851793590e+01 -1.077250709e+00 8.194446309e+00 1.751927528e+01 7.297806879e-01 4.727567044e+00 1.80 1.802009605e+01 1.137096579e+01 1.848524944e+01 1.793312049e+01 1.784614494e+01 -1.161247433e+00 7.613689722e+00 1.680863986e+01 4.436477569e-01 4.387861171e+00 1.82 1.733367263e+01 1.053631689e+01 1.762506719e+01 1.724830931e+01 1.716294599e+01 -1.251241169e+00 7.038718651e+00 1.609109716e+01 1.606891134e-01 4.045475530e+00 1.84 1.663846646e+01 9.717380115e+00 1.676705201e+01 1.655469004e+01 1.647091362e+01 -1.346359383e+00 6.470772554e+00 1.536901983e+01 -1.183812751e-01 3.701624900e+00 1.86 1.593686512e+01 8.915325933e+00 1.591328847e+01 1.585465062e+01 1.577243611e+01 -1.445790229e+00 5.910963112e+00 1.464459853e+01 -3.929243979e-01 3.357424061e+00 1.88 1.523108005e+01 8.131176645e+00 1.506567794e+01 1.515040284e+01 1.506972563e+01 -1.548779295e+00 5.360282881e+00 1.391985218e+01 -6.623713287e-01 3.013893943e+00 1.90 1.452315626e+01 7.365816357e+00 1.422594970e+01 1.444399208e+01 1.436482789e+01 -1.654626498e+00 4.819613474e+00 1.319663773e+01 -9.262184686e-01 2.671967618e+00 1.92 1.381498151e+01 6.620001026e+00 1.339567159e+01 1.373730642e+01 1.365963133e+01 -1.762683131e+00 4.289733284e+00 1.247665953e+01 -1.184022897e+00 2.332495754e+00 1.94 1.310829510e+01 5.894367932e+00 1.257626009e+01 1.303208553e+01 1.295587596e+01 -1.872349038e+00 3.771324751e+00 1.176147809e+01 -1.435398004e+00 1.996251760e+00 1.96 1.240469619e+01 5.189444596e+00 1.176898993e+01 1.232992890e+01 1.225516160e+01 -1.983069935e+00 3.264981200e+00 1.105251856e+01 -1.680009747e+00 1.663936640e+00 1.98 1.170565179e+01 4.505657166e+00 1.097500377e+01 1.163230387e+01 1.155895594e+01 -2.094334844e+00 2.771213281e+00 1.035107869e+01 -1.917575344e+00 1.336183594e+00 2.00 1.101250431e+01 3.843338295e+00 1.019532000e+01 1.094055318e+01 1.086860204e+01 -2.205673661e+00 2.290455029e+00 9.658336437e+00 -2.147857589e+00 1.013562376e+00 2.02 1.032647874e+01 3.202734623e+00 9.430840699e+00 1.025590214e+01 1.018532554e+01 -2.316654836e+00 1.823069554e+00 8.975357181e+00 -2.370659824e+00 6.965833868e-01 2.04 9.648689515e+00 2.584014260e+00 8.682359245e+00 9.579465519e+00 9.510241523e+00 -2.426883162e+00 1.369354402e+00 8.303100572e+00 -2.585822816e+00 3.857015687e-01 2.06 8.980147051e+00 1.987272883e+00 7.950567635e+00 8.912254042e+00 8.844361033e+00 -2.535997673e+00 9.295465822e-01 7.642427049e+00 -2.793221846e+00 8.132007245e-02 2.08 8.321763899e+00 1.412539526e+00 7.236063328e+00 8.255180573e+00 8.188597247e+00 -2.643669645e+00 5.038272910e-01 6.994104005e+00 -2.992763965e+00 -2.162062830e-01 2.10 7.674360663e+00 8.597823312e-01 6.539355757e+00 7.609066024e+00 7.543771386e+00 -2.749600694e+00 9.232635341e-02 6.358811655e+00 -3.184385429e+00 -5.065677313e-01 2.12 7.038671582e+00 3.289139429e-01 5.860872459e+00 6.974644939e+00 6.910618297e+00 -2.853520964e+00 -3.048736168e-01 5.737148592e+00 -3.368049290e+00 -7.894964762e-01 2.14 6.415349847e+00 -1.802034454e-01 5.200964877e+00 6.352570808e+00 6.289791770e+00 -2.955187410e+00 -6.877332062e-01 5.129637037e+00 -3.543744058e+00 -1.064763776e+00 2.16 5.804972658e+00 -6.677533657e-01 4.559913842e+00 5.743421127e+00 5.681869596e+00 -3.054382161e+00 -1.056252503e+00 4.536727837e+00 -3.711485151e+00 -1.332177191e+00 2.18 5.208046005e+00 -1.133960659e+00 3.937934734e+00 5.147702178e+00 5.087358351e+00 -3.150910967e+00 -1.410468586e+00 3.958805229e+00 -3.871308992e+00 -1.591577996e+00 2.20 4.625009228e+00 -1.579087349e+00 3.335182366e+00 4.565853589e+00 4.506697950e+00 -3.244601723e+00 -1.750459719e+00 3.396191685e+00 -4.023269553e+00 -1.842838732e+00 2.22 4.056239335e+00 -2.003428786e+00 2.751755584e+00 3.998252652e+00 3.940265969e+00 -3.335303069e+00 -2.076337879e+00 2.849152372e+00 -4.167436731e+00 -2.085860903e+00 2.24 3.502055089e+00 -2.407310052e+00 2.187701598e+00 3.445218410e+00 3.388381731e+00 -3.422883060e+00 -2.388240242e+00 2.317898521e+00 -4.303894833e+00 -2.320572809e+00 2.26 2.962720900e+00 -2.791082590e+00 1.643020205e+00 2.907015550e+00 2.851310200e+00 -3.507227835e+00 -2.686326601e+00 1.802590955e+00 -4.432741094e+00 -2.546930223e+00 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