# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Fereidonnejad-R-Moghaddam-A-O-Moaddeli-M--Al-Ta # implementation = 2022--Fereidonnejad-R--Al-Ta--LAMMPS--ipr1 # composition = Ta # 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 3.106008421e+02 nan nan nan nan 0.80 nan nan nan nan nan 2.961679097e+02 nan nan nan nan 0.82 nan nan nan nan nan 2.823754726e+02 nan nan 4.366405340e+02 nan 0.84 nan nan nan nan nan 2.691947129e+02 nan nan 4.155053744e+02 nan 0.86 nan nan nan nan nan 2.565981622e+02 nan nan 3.953274943e+02 nan 0.88 nan nan nan nan nan 2.445596353e+02 nan nan 3.760645880e+02 nan 0.90 nan 6.409113018e+02 nan nan nan 2.330541672e+02 nan nan 3.576762095e+02 4.505965608e+02 0.92 nan 6.122939857e+02 nan nan nan 2.220579536e+02 5.244840391e+02 nan 3.401236904e+02 4.306240030e+02 0.94 nan 5.848506008e+02 nan nan nan 2.115482936e+02 5.008855417e+02 nan 3.233700610e+02 4.114757500e+02 0.96 nan 5.585353758e+02 nan nan nan 2.015035370e+02 4.782714337e+02 nan 3.073799760e+02 3.931187342e+02 0.98 nan 5.333042644e+02 6.396890595e+02 nan nan 1.919030324e+02 4.566021291e+02 nan 2.921196419e+02 3.755212053e+02 1.00 nan 5.091148818e+02 6.133184780e+02 nan 6.118019944e+02 1.827270797e+02 4.358396061e+02 5.890289106e+02 2.775567493e+02 3.586526766e+02 1.02 5.875567669e+02 4.859264433e+02 5.879466998e+02 5.875773516e+02 5.875979365e+02 1.739568834e+02 4.159473455e+02 5.651738179e+02 2.636604073e+02 3.424838752e+02 1.04 5.642338054e+02 4.636997055e+02 5.635377514e+02 5.642528957e+02 5.642719863e+02 1.655745098e+02 3.968902719e+02 5.422035934e+02 2.504010809e+02 3.269866931e+02 1.06 5.417585119e+02 4.423969092e+02 5.400569125e+02 5.417761868e+02 5.417938619e+02 1.575628452e+02 3.786346967e+02 5.200870541e+02 2.377505316e+02 3.121341406e+02 1.08 5.201016248e+02 4.219817248e+02 5.174706735e+02 5.201179588e+02 5.201342932e+02 1.499055567e+02 3.611482639e+02 4.987940815e+02 2.256817602e+02 2.979003016e+02 1.10 4.992348602e+02 4.024191997e+02 4.957466938e+02 4.992499242e+02 4.992649884e+02 1.425870550e+02 3.443998978e+02 4.782955851e+02 2.141689526e+02 2.842602911e+02 1.12 4.791308802e+02 3.836757071e+02 4.748537626e+02 4.791447411e+02 4.791586023e+02 1.355924589e+02 3.283597525e+02 4.585634684e+02 2.031874272e+02 2.711902138e+02 1.14 4.597632617e+02 3.657188973e+02 4.547617597e+02 4.597759830e+02 4.597887044e+02 1.289075615e+02 3.129991642e+02 4.395705957e+02 1.927135860e+02 2.586671247e+02 1.16 4.411064665e+02 3.485176504e+02 4.354416183e+02 4.411181080e+02 4.411297498e+02 1.225187987e+02 2.982906041e+02 4.212907594e+02 1.827248661e+02 2.466689915e+02 1.18 4.231358118e+02 3.320420310e+02 4.168652898e+02 4.231464305e+02 4.231570494e+02 1.164132182e+02 2.842076346e+02 4.036986494e+02 1.731996949e+02 2.351746579e+02 1.20 4.058274426e+02 3.162632439e+02 3.990057079e+02 4.058370922e+02 4.058467421e+02 1.105784508e+02 2.707248661e+02 3.867698228e+02 1.641174465e+02 2.241638090e+02 1.22 3.891583045e+02 3.011535926e+02 3.818367561e+02 3.891670359e+02 3.891757676e+02 1.050026832e+02 2.578179158e+02 3.704806749e+02 1.554584000e+02 2.136169378e+02 1.24 3.731061171e+02 2.866864379e+02 3.653332346e+02 3.731139785e+02 3.731218402e+02 9.967463156e+01 2.454633686e+02 3.548084109e+02 1.472037001e+02 2.035153132e+02 1.26 3.576493491e+02 2.728361589e+02 3.494708291e+02 3.576563861e+02 3.576634233e+02 9.458351693e+01 2.336387388e+02 3.397310193e+02 1.393353190e+02 1.938409489e+02 1.28 3.427671931e+02 2.595781155e+02 3.342260807e+02 3.427734488e+02 3.427797047e+02 8.971904140e+01 2.223224336e+02 3.252272451e+02 1.318360200e+02 1.845765738e+02 1.30 3.284395425e+02 2.468886113e+02 3.195763564e+02 3.284450576e+02 3.284505729e+02 8.507136584e+01 2.114937183e+02 3.112765644e+02 1.246893231e+02 1.757056040e+02 1.32 3.146469678e+02 2.347448592e+02 3.054998209e+02 3.146517810e+02 3.146565944e+02 8.063108844e+01 2.011326825e+02 2.978591605e+02 1.178794716e+02 1.672121152e+02 1.34 3.013706949e+02 2.231249471e+02 2.919754092e+02 3.013748427e+02 3.013789906e+02 7.638922444e+01 1.912202075e+02 2.849558994e+02 1.113914007e+02 1.590808165e+02 1.36 2.885925834e+02 2.120078054e+02 2.789828001e+02 2.885961002e+02 2.885996172e+02 7.233718683e+01 1.817379356e+02 2.725483073e+02 1.052107069e+02 1.512970253e+02 1.38 2.762951054e+02 2.013731755e+02 2.665023911e+02 2.762980239e+02 2.763009426e+02 6.846676791e+01 1.726682401e+02 2.606185483e+02 9.932361932e+01 1.438466433e+02 1.40 2.644613258e+02 1.912015799e+02 2.545152729e+02 2.644636769e+02 2.644660283e+02 6.477012183e+01 1.639941961e+02 2.491494029e+02 9.371697170e+01 1.367161330e+02 1.42 2.530748827e+02 1.814742923e+02 2.430032065e+02 2.530766956e+02 2.530785087e+02 6.123974794e+01 1.556995538e+02 2.381242473e+02 8.837817625e+01 1.298924960e+02 1.44 2.421199682e+02 1.721733103e+02 2.319485994e+02 2.421212705e+02 2.421225730e+02 5.786847494e+01 1.477687112e+02 2.275270333e+02 8.329519816e+01 1.233632510e+02 1.46 2.315813105e+02 1.632813279e+02 2.213344836e+02 2.315821284e+02 2.315829464e+02 5.464944582e+01 1.401866888e+02 2.173422692e+02 7.845653144e+01 1.171164137e+02 1.48 2.214441561e+02 1.547817091e+02 2.111444942e+02 2.214445141e+02 2.214448723e+02 5.157610346e+01 1.329391054e+02 2.075550003e+02 7.385117582e+01 1.111404769e+02 1.50 2.116942525e+02 1.466584635e+02 2.013628484e+02 2.116941740e+02 2.116940956e+02 4.864217701e+01 1.260121542e+02 1.981507916e+02 6.946861458e+01 1.054243919e+02 1.52 2.023178318e+02 1.388962214e+02 1.919743254e+02 2.023173388e+02 2.023168459e+02 4.584166884e+01 1.193925806e+02 1.891157099e+02 6.529879346e+01 9.995754977e+01 1.54 1.933015948e+02 1.314802108e+02 1.829642472e+02 1.933007082e+02 1.932998216e+02 4.316884218e+01 1.130676599e+02 1.804363066e+02 6.133210041e+01 9.472976451e+01 1.56 1.846326953e+02 1.243962350e+02 1.743184596e+02 1.846314347e+02 1.846301742e+02 4.061820928e+01 1.070251770e+02 1.720996019e+02 5.755934625e+01 8.973125592e+01 1.58 1.762987252e+02 1.176306506e+02 1.660233142e+02 1.762971092e+02 1.762954934e+02 3.818452020e+01 1.012534059e+02 1.640930683e+02 5.397174621e+01 8.495263367e+01 1.60 1.682876999e+02 1.111703470e+02 1.580656507e+02 1.682857462e+02 1.682837926e+02 3.586275212e+01 9.574109088e+01 1.564046158e+02 5.056090226e+01 8.038488183e+01 1.62 1.605880445e+02 1.050027259e+02 1.504327803e+02 1.605857696e+02 1.605834948e+02 3.364809906e+01 9.047742738e+01 1.490225766e+02 4.731878617e+01 7.601934404e+01 1.64 1.531885798e+02 9.911568246e+01 1.431124689e+02 1.531859994e+02 1.531834192e+02 3.153596227e+01 8.545204471e+01 1.419356915e+02 4.423772342e+01 7.184770928e+01 1.66 1.460785095e+02 9.349758628e+01 1.360929219e+02 1.460756386e+02 1.460727678e+02 2.952194088e+01 8.065498871e+01 1.351330951e+02 4.131037766e+01 6.786199820e+01 1.68 1.392474076e+02 8.813726352e+01 1.293627682e+02 1.392442601e+02 1.392411126e+02 2.760182311e+01 7.607670537e+01 1.286043032e+02 3.852973604e+01 6.405454996e+01 1.70 1.326852055e+02 8.302397968e+01 1.229110461e+02 1.326817947e+02 1.326783838e+02 2.577157787e+01 7.170802504e+01 1.223391996e+02 3.588909500e+01 6.041800966e+01 1.72 1.263821808e+02 7.814742288e+01 1.167271888e+02 1.263785191e+02 1.263748575e+02 2.402734673e+01 6.754014723e+01 1.163280232e+02 3.338204678e+01 5.694531622e+01 1.74 1.203289453e+02 7.349768786e+01 1.108010104e+02 1.203250446e+02 1.203211440e+02 2.236543626e+01 6.356462609e+01 1.105613567e+02 3.100246654e+01 5.362969074e+01 1.76 1.145164341e+02 6.906526051e+01 1.051226931e+02 1.145123056e+02 1.145081771e+02 2.078231078e+01 5.977335634e+01 1.050301141e+02 2.874449995e+01 5.046462534e+01 1.78 1.089358948e+02 6.484100300e+01 9.968277403e+01 1.089315489e+02 1.089272032e+02 1.927458537e+01 5.615855983e+01 9.972553005e+01 2.660255144e+01 4.744387242e+01 1.80 1.035788768e+02 6.081613946e+01 9.447213281e+01 1.035743237e+02 1.035697706e+02 1.783901928e+01 5.271277264e+01 9.463914843e+01 2.457127283e+01 4.456143441e+01 1.82 9.843722170e+01 5.698224217e+01 8.948197978e+01 9.843247076e+01 9.842771986e+01 1.647250959e+01 4.942883261e+01 8.976281205e+01 2.264555259e+01 4.181155381e+01 1.84 9.350305326e+01 5.333121830e+01 8.470384430e+01 9.349811341e+01 9.349317359e+01 1.517208518e+01 4.629986743e+01 8.508865241e+01 2.082050549e+01 3.918870375e+01 1.86 8.876876794e+01 4.985529712e+01 8.012956362e+01 8.876364761e+01 8.875852732e+01 1.393490098e+01 4.331928314e+01 8.060907975e+01 1.909146270e+01 3.668757883e+01 1.88 8.422702585e+01 4.654701765e+01 7.575127202e+01 8.422173303e+01 8.421644024e+01 1.275823251e+01 4.048075315e+01 7.631677361e+01 1.745396237e+01 3.430308638e+01 1.90 7.987074191e+01 4.339921684e+01 7.156139047e+01 7.986528415e+01 7.985982641e+01 1.163947060e+01 3.777820762e+01 7.220467355e+01 1.590374058e+01 3.203033801e+01 1.92 7.569307731e+01 4.040501816e+01 6.755261650e+01 7.568746176e+01 7.568184622e+01 1.057611643e+01 3.520582328e+01 6.826597024e+01 1.443672269e+01 2.986464160e+01 1.94 7.168743125e+01 3.755782056e+01 6.371791449e+01 7.168166467e+01 7.167589810e+01 9.565776739e+00 3.275801370e+01 6.449409687e+01 1.304901510e+01 2.780149344e+01 1.96 6.784743294e+01 3.485128795e+01 6.005050629e+01 6.784152174e+01 6.783561055e+01 8.606159292e+00 3.042941982e+01 6.088272082e+01 1.173689732e+01 2.583657087e+01 1.98 6.416693389e+01 3.227933897e+01 5.654386215e+01 6.416088414e+01 6.415483440e+01 7.695068520e+00 2.821490101e+01 5.742573560e+01 1.049681444e+01 2.396572503e+01 2.00 6.064000043e+01 2.983613720e+01 5.319169193e+01 6.063381789e+01 6.062763535e+01 6.830401375e+00 2.610952634e+01 5.411725311e+01 9.325369862e+00 2.218497408e+01 2.02 5.726090648e+01 2.751608173e+01 4.998793670e+01 5.725459661e+01 5.724828672e+01 6.010143374e+00 2.410856629e+01 5.095159607e+01 8.219318424e+00 2.049049650e+01 2.04 5.402412657e+01 2.531379804e+01 4.692676052e+01 5.401769453e+01 5.401126249e+01 5.232364813e+00 2.220748471e+01 4.792329080e+01 7.175559760e+00 1.887862480e+01 2.06 5.092432903e+01 2.322412931e+01 4.400254258e+01 5.091777977e+01 5.091123048e+01 4.495217151e+00 2.040193116e+01 4.502706021e+01 6.191131984e+00 1.734583942e+01 2.08 4.795636955e+01 2.124212794e+01 4.120986956e+01 4.794970772e+01 4.794304587e+01 3.796929564e+00 1.868773352e+01 4.225781697e+01 5.263205644e+00 1.588876287e+01 2.10 4.511528475e+01 1.936304748e+01 3.854352834e+01 4.510851480e+01 4.510174483e+01 3.135805646e+00 1.706089086e+01 3.961065700e+01 4.389077930e+00 1.450415410e+01 2.12 4.239628612e+01 1.758233483e+01 3.599849881e+01 4.238941230e+01 4.238253843e+01 2.510220258e+00 1.551756669e+01 3.708085311e+01 3.566167142e+00 1.318890311e+01 2.14 3.979475412e+01 1.589562272e+01 3.356994708e+01 3.978778044e+01 3.978080673e+01 1.918621042e+00 1.405408232e+01 3.466384890e+01 2.792007397e+00 1.194002576e+01 2.16 3.730623240e+01 1.429872251e+01 3.125321886e+01 3.729916273e+01 3.729209301e+01 1.359565315e+00 1.266691065e+01 3.235525282e+01 2.064243564e+00 1.075465880e+01 2.18 3.492642234e+01 1.278761719e+01 2.904383303e+01 3.491926035e+01 3.491209831e+01 8.315246186e-01 1.135267007e+01 3.015083248e+01 1.380626461e+00 9.630055045e+00 2.20 3.265117764e+01 1.135845476e+01 2.693747550e+01 3.264392685e+01 3.263667600e+01 3.331646388e-01 1.010811868e+01 2.804650912e+01 7.390097152e-01 8.563578834e+00 2.22 3.047649921e+01 1.000754171e+01 2.492999327e+01 3.046916298e+01 3.046182669e+01 -1.368146151e-01 8.930148692e+00 2.603835226e+01 1.373409859e-01 7.552701564e+00 2.24 2.839853010e+01 8.731336907e+00 2.301738863e+01 2.839111167e+01 2.838369317e+01 -5.796693634e-01 7.815781077e+00 2.412257457e+01 -4.263405239e-01 6.594997476e+00 2.26 2.641355071e+01 7.526445560e+00 2.119581367e+01 2.640605319e+01 2.639855559e+01 -9.966030350e-01 6.762160422e+00 2.229552685e+01 -9.539028006e-01 5.688139571e+00 2.28 2.451797413e+01 6.389613531e+00 1.946156487e+01 2.451040049e+01 2.450282677e+01 -1.388768461e+00 5.766549972e+00 2.055369328e+01 -1.447131091e+00 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