# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Deluigi-O-R-Pasianot-R-C-Valencia-F-J-et-al--Fe-Ni-Cr-Co-Cu # implementation = 2021--Deluigi-O-R--Fe-Ni-Cr-Co-Cu--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 nan nan 0.74 nan nan nan nan nan nan nan nan -8.482599872e+02 nan 0.76 nan nan nan nan nan nan nan nan -8.026530132e+02 nan 0.78 nan nan nan nan nan nan nan nan -7.574767736e+02 nan 0.80 nan nan nan nan nan -6.038570501e+02 nan nan -7.144081806e+02 nan 0.82 nan nan nan nan nan -5.716380255e+02 nan nan -6.754644524e+02 nan 0.84 nan nan nan nan nan -5.406974257e+02 nan nan -6.387729972e+02 nan 0.86 nan nan nan nan nan -5.099897789e+02 nan nan -6.019600585e+02 nan 0.88 nan nan nan nan nan -4.789063455e+02 nan nan -5.655271743e+02 nan 0.90 nan -7.018839035e+02 nan -9.696866851e+02 -9.715518390e+02 -4.465769321e+02 nan nan -5.301485822e+02 -7.014706721e+02 0.92 nan -6.599546598e+02 nan -9.158603167e+02 -9.178389740e+02 -4.142195065e+02 -6.701814365e+02 nan -4.959172705e+02 -6.627044370e+02 0.94 nan -6.214410898e+02 nan -8.631410413e+02 -8.642142441e+02 -3.852666778e+02 -6.332227018e+02 nan -4.637969484e+02 -6.262988054e+02 0.96 nan -5.859782454e+02 nan -8.123374527e+02 -8.117343809e+02 -3.599331432e+02 -5.981251134e+02 nan -4.349329875e+02 -5.919004665e+02 0.98 nan -5.537005304e+02 nan -7.654933301e+02 -7.634868378e+02 -3.363250883e+02 -5.656012132e+02 nan -4.092469751e+02 -5.574094876e+02 1.00 nan -5.239790857e+02 nan -7.233239249e+02 -7.210802290e+02 -3.134626100e+02 -5.352963485e+02 nan -3.856898350e+02 -5.227480377e+02 1.02 -6.878096417e+02 -4.960205410e+02 -6.323540435e+02 -6.848380476e+02 -6.831863151e+02 -2.913553474e+02 -5.059165824e+02 -6.491027566e+02 -3.635816931e+02 -4.903335541e+02 1.04 -6.487733428e+02 -4.695606504e+02 -5.982246486e+02 -6.490344640e+02 -6.481755633e+02 -2.703804304e+02 -4.772067857e+02 -6.133115466e+02 -3.425759214e+02 -4.606736705e+02 1.06 -6.133979923e+02 -4.444226128e+02 -5.679337244e+02 -6.159782485e+02 -6.159595289e+02 -2.508886074e+02 -4.492545151e+02 -5.810773555e+02 -3.222540691e+02 -4.334967433e+02 1.08 -5.821515254e+02 -4.205850489e+02 -5.401807915e+02 -5.852799390e+02 -5.859000939e+02 -2.329055507e+02 -4.221723812e+02 -5.522835168e+02 -3.025511670e+02 -4.099879479e+02 1.10 -5.541262776e+02 -3.984972157e+02 -5.142700455e+02 -5.559159462e+02 -5.567466758e+02 -2.165182105e+02 -3.969252434e+02 -5.258950726e+02 -2.836582836e+02 -3.901668170e+02 1.12 -5.282104073e+02 -3.784530612e+02 -4.903047352e+02 -5.277293738e+02 -5.284628184e+02 -2.019689701e+02 -3.748642954e+02 -5.006563514e+02 -2.657242981e+02 -3.721635979e+02 1.14 -5.034469387e+02 -3.599302478e+02 -4.679565337e+02 -5.015432447e+02 -5.020593083e+02 -1.888118456e+02 -3.560942838e+02 -4.761290775e+02 -2.487548868e+02 -3.542324572e+02 1.16 -4.794721538e+02 -3.420451210e+02 -4.467284722e+02 -4.777294616e+02 -4.780487905e+02 -1.759715410e+02 -3.392865248e+02 -4.527742159e+02 -2.325886500e+02 -3.357365970e+02 1.18 -4.563726669e+02 -3.246048723e+02 -4.256993543e+02 -4.557781758e+02 -4.561113240e+02 -1.627302146e+02 -3.231433827e+02 -4.308059184e+02 -2.171270369e+02 -3.173236651e+02 1.20 -4.342207085e+02 -3.079749944e+02 -4.038184631e+02 -4.350057686e+02 -4.355824675e+02 -1.489260129e+02 -3.073011775e+02 -4.098907731e+02 -2.025097547e+02 -2.998175250e+02 1.22 -4.131413444e+02 -2.923189131e+02 -3.814934383e+02 -4.150177879e+02 -4.157963756e+02 -1.349916808e+02 -2.919672563e+02 -3.899286657e+02 -1.890036273e+02 -2.832525701e+02 1.24 -3.932995043e+02 -2.775466813e+02 -3.604420215e+02 -3.955917793e+02 -3.962999598e+02 -1.219840691e+02 -2.772819350e+02 -3.712112357e+02 -1.767814185e+02 -2.671599693e+02 1.26 -3.750251682e+02 -2.634130696e+02 -3.416959803e+02 -3.768546185e+02 -3.772661127e+02 -1.108488877e+02 -2.630698201e+02 -3.539929636e+02 -1.656625204e+02 -2.513119071e+02 1.28 -3.583176161e+02 -2.494405913e+02 -3.250341738e+02 -3.591116466e+02 -3.591783773e+02 -1.017375334e+02 -2.488930480e+02 -3.381628845e+02 -1.551204744e+02 -2.359648883e+02 1.30 -3.428172674e+02 -2.354617058e+02 -3.100003201e+02 -3.425765078e+02 -3.423213447e+02 -9.411286085e+01 -2.345670048e+02 -3.234297828e+02 -1.447028967e+02 -2.217471034e+02 1.32 -3.282005719e+02 -2.218523346e+02 -2.966226436e+02 -3.271751049e+02 -3.265543108e+02 -8.746781729e+01 -2.204195759e+02 -3.095295391e+02 -1.342916709e+02 -2.090926480e+02 1.34 -3.142985595e+02 -2.088917700e+02 -2.848455754e+02 -3.125991681e+02 -3.115241347e+02 -8.159912645e+01 -2.069980007e+02 -2.961878719e+02 -1.240238342e+02 -1.979086544e+02 1.36 -3.007823387e+02 -1.965015058e+02 -2.739421484e+02 -2.985387553e+02 -2.970592459e+02 -7.632372687e+01 -1.947251200e+02 -2.830328183e+02 -1.141261146e+02 -1.875631127e+02 1.38 -2.873665624e+02 -1.847148683e+02 -2.629507186e+02 -2.849047486e+02 -2.832826477e+02 -7.130508493e+01 -1.836419406e+02 -2.698190608e+02 -1.048015620e+02 -1.772594041e+02 1.40 -2.741708001e+02 -1.737256832e+02 -2.514465897e+02 -2.718702947e+02 -2.704521246e+02 -6.622085780e+01 -1.733422416e+02 -2.566352964e+02 -9.603994128e+01 -1.665205298e+02 1.42 -2.614455434e+02 -1.633979047e+02 -2.396704818e+02 -2.595931822e+02 -2.586313938e+02 -6.094609684e+01 -1.632796202e+02 -2.436872692e+02 -8.766477659e+01 -1.553998183e+02 1.44 -2.490535750e+02 -1.532838578e+02 -2.280254970e+02 -2.479929524e+02 -2.476094218e+02 -5.552973572e+01 -1.531726142e+02 -2.310542342e+02 -7.957175263e+01 -1.443849283e+02 1.46 -2.365334913e+02 -1.431597508e+02 -2.166095220e+02 -2.367367511e+02 -2.369715588e+02 -5.011380397e+01 -1.430638013e+02 -2.187248384e+02 -7.178271462e+01 -1.340655304e+02 1.48 -2.238060578e+02 -1.332519995e+02 -2.051844218e+02 -2.255562229e+02 -2.263717968e+02 -4.484168434e+01 -1.331059117e+02 -2.068486692e+02 -6.431672221e+01 -1.247929917e+02 1.50 -2.113997224e+02 -1.239192706e+02 -1.935204287e+02 -2.144504075e+02 -2.157271957e+02 -3.981705714e+01 -1.233918532e+02 -1.956808103e+02 -5.713895928e+01 -1.164625042e+02 1.52 -2.000181069e+02 -1.151933855e+02 -1.815196330e+02 -2.035626110e+02 -2.051078878e+02 -3.500325182e+01 -1.139600633e+02 -1.853527604e+02 -5.024481876e+01 -1.087454811e+02 1.54 -1.898883246e+02 -1.067812981e+02 -1.692909729e+02 -1.929803289e+02 -1.945738238e+02 -3.024142065e+01 -1.048984290e+02 -1.757350848e+02 -4.369501394e+01 -1.013482532e+02 1.56 -1.806648263e+02 -9.838397808e+01 -1.572348156e+02 -1.826973521e+02 -1.841454715e+02 -2.542348031e+01 -9.635404468e+01 -1.665384310e+02 -3.755136526e+01 -9.404684541e+01 1.58 -1.718664934e+02 -8.999126707e+01 -1.459978680e+02 -1.727125695e+02 -1.738835699e+02 -2.061952481e+01 -8.847428806e+01 -1.575335121e+02 -3.183930364e+01 -8.668554432e+01 1.60 -1.632036320e+02 -8.185215602e+01 -1.361282868e+02 -1.630595676e+02 -1.638929177e+02 -1.601844987e+01 -8.126236964e+01 -1.486543059e+02 -2.657000942e+01 -7.921673897e+01 1.62 -1.545604618e+02 -7.422636371e+01 -1.276733482e+02 -1.537199725e+02 -1.542068950e+02 -1.210705276e+01 -7.451773492e+01 -1.399148512e+02 -2.172394067e+01 -7.171271470e+01 1.64 -1.459106888e+02 -6.721032639e+01 -1.202367794e+02 -1.446137822e+02 -1.447479462e+02 -9.085684528e+00 -6.794508388e+01 -1.313154465e+02 -1.723943502e+01 -6.431520052e+01 1.66 -1.372746115e+02 -6.067793721e+01 -1.133556889e+02 -1.356800493e+02 -1.354262111e+02 -6.704799289e+00 -6.134615642e+01 -1.227858092e+02 -1.336634047e+01 -5.714581514e+01 1.68 -1.286631429e+02 -5.437531259e+01 -1.067369696e+02 -1.268995012e+02 -1.262120582e+02 -4.798697055e+00 -5.469665973e+01 -1.142778970e+02 -1.039918072e+01 -5.025144792e+01 1.70 -1.200776265e+02 -4.809589925e+01 -1.002049468e+02 -1.183072159e+02 -1.171780646e+02 -3.250883437e+00 -4.809480678e+01 -1.058316221e+02 -8.175034156e+00 -4.364099364e+01 1.72 -1.115537144e+02 -4.178528863e+01 -9.361155786e+01 -1.099815488e+02 -1.084913371e+02 -1.983429548e+00 -4.165931645e+01 -9.758744564e+01 -6.525750991e+00 -3.735880038e+01 1.74 -1.031761213e+02 -3.553621444e+01 -8.682531364e+01 -1.019925404e+02 -1.003196024e+02 -9.600213030e-01 -3.547410985e+01 -8.968014414e+01 -5.284778064e+00 -3.147080595e+01 1.76 -9.502686947e+01 -2.952593223e+01 -7.982415391e+01 -9.437216461e+01 -9.275964514e+01 -1.828890195e-01 -2.959759081e+01 -8.218286685e+01 -4.322379630e+00 -2.600967772e+01 1.78 -8.718087057e+01 -2.392029653e+01 -7.271796230e+01 -8.710924664e+01 -8.578727308e+01 3.472366327e-01 -2.406108030e+01 -7.512012121e+01 -3.557318357e+00 -2.098765094e+01 1.80 -7.974657023e+01 -1.878248445e+01 -6.570078775e+01 -8.017651923e+01 -7.928403529e+01 6.578089679e-01 -1.886378991e+01 -6.849689838e+01 -2.946403346e+00 -1.644158447e+01 1.82 -7.287277896e+01 -1.440473326e+01 -5.895848911e+01 -7.357787453e+01 -7.313588932e+01 8.027878439e-01 -1.419509385e+01 -6.231299439e+01 -2.469579149e+00 -1.281853662e+01 1.84 -6.663225360e+01 -1.098331816e+01 -5.257414016e+01 -6.733037968e+01 -6.728031462e+01 8.246330729e-01 -1.063082441e+01 -5.650407764e+01 -2.112038358e+00 -1.021006220e+01 1.86 -6.091662030e+01 -8.373168696e+00 -4.649500216e+01 -6.140788284e+01 -6.167452153e+01 7.042449913e-01 -8.010487754e+00 -5.092249238e+01 -1.856304794e+00 -8.315900113e+00 1.88 -5.550074082e+01 -6.404081353e+00 -4.063040518e+01 -5.575219612e+01 -5.628063797e+01 4.788561161e-01 -6.138096360e+00 -4.540255424e+01 -1.684309242e+00 -6.889584908e+00 1.90 -5.018805456e+01 -4.977099187e+00 -3.495105653e+01 -5.030028161e+01 -5.105045640e+01 2.302062349e-01 -4.836213582e+00 -3.983299181e+01 -1.580031005e+00 -5.782358900e+00 1.92 -4.486714722e+01 -4.012985490e+00 -2.951213579e+01 -4.498089305e+01 -4.591033229e+01 2.634817703e-02 -3.946840313e+00 -3.418760532e+01 -1.529564035e+00 -4.919418587e+00 1.94 -3.949468752e+01 -3.426967478e+00 -2.438862054e+01 -3.971772822e+01 -4.077691105e+01 -1.195054296e-01 -3.344591103e+00 -2.852211092e+01 -1.521788498e+00 -4.255636526e+00 1.96 -3.404657133e+01 -3.127070597e+00 -1.957789977e+01 -3.444116115e+01 -3.557974052e+01 -2.335222671e-01 -2.940136374e+00 -2.294186048e+01 -1.567582429e+00 -3.744839029e+00 1.98 -2.850700571e+01 -3.023829836e+00 -1.509064965e+01 -2.911438989e+01 -3.028839339e+01 -3.362755027e-01 -2.674400080e+00 -1.757691862e+01 -1.686662596e+00 -3.339870696e+00 2.00 -2.293285816e+01 -3.041362394e+00 -1.142688145e+01 -2.377787868e+01 -2.494488115e+01 -4.400448570e-01 -2.513239125e+00 -1.292999903e+01 -1.864509369e+00 -3.007319274e+00 2.02 -1.747779028e+01 -3.121823311e+00 -8.521353925e+00 -1.854918606e+01 -1.965789772e+01 -5.518525675e-01 -2.434784620e+00 -9.612251613e+00 -2.063891703e+00 -2.733829639e+00 2.04 -1.275099053e+01 -3.226852599e+00 -6.285060980e+00 -1.380972553e+01 -1.467330104e+01 -6.745192460e-01 -2.420756609e+00 -7.347371408e+00 -2.249382902e+00 -2.516570083e+00 2.06 -9.441795615e+00 -3.341092242e+00 -4.664646272e+00 -1.028310199e+01 -1.084030660e+01 -8.090780395e-01 -2.456141622e+00 -5.849252108e+00 -2.396485673e+00 -2.358522166e+00 2.08 -7.256782528e+00 -3.455515451e+00 -3.593646917e+00 -7.814299334e+00 -8.110025297e+00 -9.562705412e-01 -2.528433663e+00 -4.876209174e+00 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