# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Groger-R-Vitek-V-Dlouhy-A--Co-Cr-Fe-Mn-Ni # implementation = 2020--Groger-R--Co-Cr-Fe-Mn-Ni--LAMMPS--ipr1 # composition = Co3Mn # 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 A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 3.508402995e+04 nan nan 1.02 2.761802993e+04 nan nan 1.04 2.183761462e+04 nan nan 1.06 1.734060712e+04 nan nan 1.08 1.382582795e+04 nan nan 1.10 1.106650322e+04 2.862421255e+04 nan 1.12 8.890986171e+03 2.301913255e+04 3.070059715e+04 1.14 7.168699960e+03 1.857958834e+04 2.478492006e+04 1.16 5.799828346e+03 1.504914080e+04 2.008008715e+04 1.18 4.707711132e+03 1.223080789e+04 1.632379396e+04 1.20 3.833206369e+03 9.972593136e+03 1.331363235e+04 1.22 3.130487172e+03 8.156699497e+03 1.089272860e+04 1.24 2.563895116e+03 6.691448042e+03 8.938985457e+03 1.26 2.105570478e+03 5.505195894e+03 7.356984976e+03 1.28 1.733661798e+03 4.541736008e+03 6.071863939e+03 1.30 1.430964235e+03 3.756801644e+03 5.024660345e+03 1.32 1.183882237e+03 3.115401796e+03 4.168763601e+03 1.34 9.816343032e+02 2.589778728e+03 3.467195603e+03 1.36 8.156406716e+02 2.157835476e+03 2.890517411e+03 1.38 6.790510685e+02 1.801922749e+03 2.415213976e+03 1.40 5.663780055e+02 1.507898180e+03 2.022440890e+03 1.42 4.732123451e+02 1.264393195e+03 1.697048565e+03 1.44 3.960011825e+02 1.062240806e+03 1.426820758e+03 1.46 3.318727554e+02 8.940278832e+02 1.201877716e+03 1.48 2.784990918e+02 7.537425293e+02 1.014205858e+03 1.50 2.339880944e+02 6.364959001e+02 8.572871847e+02 1.52 1.967976419e+02 5.383012029e+02 7.258059079e+02 1.54 1.656673861e+02 4.558987183e+02 6.154150936e+02 1.56 1.395648807e+02 3.866162967e+02 5.225504065e+02 1.58 1.176425617e+02 3.282578999e+02 4.442823784e+02 1.60 9.920300256e+01 2.790147694e+02 3.781974038e+02 1.62 8.367070464e+01 2.373934121e+02 3.223023086e+02 1.64 7.056962735e+01 2.021573372e+02 2.749469290e+02 1.66 5.950538634e+01 1.722808405e+02 2.347623264e+02 1.68 5.015062936e+01 1.469113274e+02 2.006104759e+02 1.70 4.223308407e+01 1.253386380e+02 1.715433116e+02 1.72 3.552561622e+01 1.069701550e+02 1.467694891e+02 1.74 2.983843943e+01 9.131046583e+01 1.256268486e+02 1.76 2.501281499e+01 7.794451275e+01 1.075604037e+02 1.78 2.091576798e+01 6.652372081e+01 9.210422177e+01 1.80 1.743576654e+01 5.675494402e+01 7.886646957e+01 1.82 1.447908309e+01 4.839131542e+01 6.751712083e+01 1.84 1.196663306e+01 4.122448843e+01 5.777780723e+01 1.86 9.831603935e+00 3.507839623e+01 4.941302595e+01 1.88 8.017534367e+00 2.980409369e+01 4.222301762e+01 1.90 6.476691925e+00 2.527542630e+01 3.603835060e+01 1.92 5.168712172e+00 2.138542507e+01 3.071512623e+01 1.94 4.059398155e+00 1.804312200e+01 2.613082575e+01 1.96 3.119766899e+00 1.517089356e+01 2.218101810e+01 1.98 2.325164013e+00 1.270232787e+01 1.877672238e+01 2.00 1.654509092e+00 1.058069301e+01 1.584201164e+01 2.02 1.089749555e+00 8.757510336e+00 1.331187814e+01 2.04 6.154477239e-01 7.191316774e+00 1.113055623e+01 2.06 2.184117832e-01 5.846518411e+00 9.250229798e+00 2.08 -1.126329121e-01 4.692583991e+00 7.629870569e+00 2.10 -3.873208495e-01 3.703302254e+00 6.234245868e+00 2.12 -6.138792151e-01 2.856132902e+00 5.032978198e+00 2.14 -7.993237233e-01 2.131681191e+00 3.999859705e+00 2.16 -9.496427574e-01 1.513253838e+00 3.112310263e+00 2.18 -1.070021801e+00 9.864830652e-01 2.350867146e+00 2.20 -1.164935905e+00 5.390080472e-01 1.698755491e+00 2.22 -1.238236094e+00 1.601659800e-01 1.141479798e+00 2.24 -1.293245187e+00 -1.593702798e-01 6.663636552e-01 2.26 -1.332817135e+00 -4.276955947e-01 2.623819167e-01 2.28 -1.359379602e+00 -6.518082182e-01 -8.002889366e-02 2.30 -1.374993333e+00 -8.377605082e-01 -3.691659626e-01 2.32 -1.381406400e+00 -9.907817459e-01 -6.122223147e-01 2.34 -1.380085944e+00 -1.115383391e+00 -8.154058445e-01 2.36 -1.372282358e+00 -1.215501696e+00 -9.840993456e-01 2.38 -1.359082141e+00 -1.294620197e+00 -1.122989797e+00 2.40 -1.341398371e+00 -1.355771606e+00 -1.236141604e+00 2.42 -1.319987967e+00 -1.401588246e+00 -1.327071461e+00 2.44 -1.295499564e+00 -1.434351021e+00 -1.398813863e+00 2.46 -1.268496326e+00 -1.456031327e+00 -1.453977141e+00 2.48 -1.239482747e+00 -1.468326881e+00 -1.494791370e+00 2.50 -1.208931236e+00 -1.472692352e+00 -1.523150040e+00 2.52 -1.177252447e+00 -1.470365495e+00 -1.540723894e+00 2.54 -1.144801141e+00 -1.462389426e+00 -1.549078885e+00 2.56 -1.111883328e+00 -1.449631691e+00 -1.549595573e+00 2.58 -1.078762315e+00 -1.432831165e+00 -1.543479514e+00 2.60 -1.045661179e+00 -1.412656957e+00 -1.531777143e+00 2.62 -1.012765296e+00 -1.389668112e+00 -1.515390450e+00 2.64 -9.802313306e-01 -1.364334001e+00 -1.495103470e+00 2.66 -9.481908703e-01 -1.337104630e+00 -1.471597078e+00 2.68 -9.167528960e-01 -1.308388326e+00 -1.445460601e+00 2.70 -8.860058021e-01 -1.278536821e+00 -1.417201895e+00 2.72 -8.560190332e-01 -1.247838200e+00 -1.387266385e+00 2.74 -8.268443870e-01 -1.216526881e+00 -1.356055546e+00 2.76 -7.985169127e-01 -1.184803671e+00 -1.323919030e+00 2.78 -7.710503265e-01 -1.152840520e+00 -1.291158509e+00 2.80 -7.444363728e-01 -1.120784096e+00 -1.258032526e+00 2.82 -7.186535073e-01 -1.088758825e+00 -1.224760630e+00 2.84 -6.936747190e-01 -1.056869474e+00 -1.191526893e+00 2.86 -6.694745821e-01 -1.025203335e+00 -1.158482881e+00 2.88 -6.460179874e-01 -9.938364785e-01 -1.125750149e+00 2.90 -6.232628283e-01 -9.628450660e-01 -1.093422326e+00 2.92 -6.011853152e-01 -9.322979440e-01 -1.061566827e+00 2.94 -5.797656374e-01 -9.022556996e-01 -1.030226258e+00 2.96 -5.589818965e-01 -8.727716737e-01 -9.994203884e-01 2.98 -5.388176657e-01 -8.438927927e-01 -9.691772364e-01 3.00 -5.192647008e-01 -8.156602421e-01 -9.395394666e-01 3.02 -5.003148240e-01 -7.881100016e-01 -9.105313665e-01 3.04 -4.819604028e-01 -7.612732586e-01 -8.821708716e-01 3.06 -4.641943605e-01 -7.351767149e-01 -8.544714464e-01 3.08 -4.470100571e-01 -7.098427994e-01 -8.274426394e-01 3.10 -4.304011434e-01 -6.852897989e-01 -8.010905229e-01 3.12 -4.143613902e-01 -6.615319167e-01 -7.754180332e-01 3.14 -3.988844974e-01 -6.385792669e-01 -7.504252234e-01 3.16 -3.839638841e-01 -6.164377640e-01 -7.261094372e-01 3.18 -3.695924633e-01 -5.951057165e-01 -7.024654154e-01 3.20 -3.557624020e-01 -5.745722382e-01 -6.794853412e-01 3.22 -3.424648703e-01 -5.548226182e-01 -6.571588335e-01 3.24 -3.296897795e-01 -5.358385764e-01 -6.354728922e-01 3.26 -3.174255108e-01 -5.175979475e-01 -6.144118028e-01 3.28 -3.056586371e-01 -5.000743386e-01 -5.939570047e-01 3.30 -2.943736369e-01 -4.832367638e-01 -5.740869269e-01 3.32 -2.835547171e-01 -4.670520866e-01 -5.547810234e-01 3.34 -2.731924729e-01 -4.514939250e-01 -5.360334688e-01 3.36 -2.632783678e-01 -4.365352481e-01 -5.178424812e-01 3.38 -2.538025627e-01 -4.221454454e-01 -5.002063297e-01 3.40 -2.447537066e-01 -4.082900130e-01 -4.831232559e-01 3.42 -2.361187239e-01 -3.949302292e-01 -4.665913790e-01 3.44 -2.278826004e-01 -3.820228198e-01 -4.506085883e-01 3.46 -2.200281663e-01 -3.695217594e-01 -4.351724235e-01 3.48 -2.125358784e-01 -3.574021981e-01 -4.202799455e-01 3.50 -2.053836006e-01 -3.456552104e-01 -4.059275971e-01 3.52 -1.985463829e-01 -3.342727406e-01 -3.921110565e-01 3.54 -1.919970118e-01 -3.232472829e-01 -3.788250836e-01 3.56 -1.857167156e-01 -3.125718285e-01 -3.660633597e-01 3.58 -1.796939641e-01 -3.022398087e-01 -3.538183226e-01 3.60 -1.739167188e-01 -2.922450351e-01 -3.420809963e-01 3.62 -1.683721501e-01 -2.825816371e-01 -3.308408172e-01 3.64 -1.630465560e-01 -2.732439962e-01 -3.200854555e-01 3.66 -1.579252795e-01 -2.642266794e-01 -3.098002326e-01 3.68 -1.529939384e-01 -2.555243702e-01 -2.999664030e-01 3.70 -1.482435217e-01 -2.471317973e-01 -2.905625938e-01 3.72 -1.436667170e-01 -2.390436638e-01 -2.815652926e-01 3.74 -1.392562189e-01 -2.312545732e-01 -2.729486428e-01 3.76 -1.350047045e-01 -2.237589563e-01 -2.646842373e-01 3.78 -1.309048103e-01 -2.165509956e-01 -2.567409097e-01 3.80 -1.269491081e-01 -2.096245508e-01 -2.490845255e-01 3.82 -1.231301283e-01 -2.029730819e-01 -2.416783477e-01 3.84 -1.194415404e-01 -1.965895733e-01 -2.344977856e-01 3.86 -1.158784142e-01 -1.904664569e-01 -2.275337127e-01 3.88 -1.124360711e-01 -1.845955350e-01 -2.207782676e-01 3.90 -1.091100157e-01 -1.789679029e-01 -2.142240744e-01 3.92 -1.058959292e-01 -1.735738716e-01 -2.078642206e-01 3.94 -1.027896621e-01 -1.684028901e-01 -2.016922359e-01 3.96 -9.978722775e-02 -1.634434675e-01 -1.957020697e-01 3.98 -9.688479624e-02 -1.586830961e-01 -1.898880688e-01 4.00 -9.407868788e-02 -1.541081728e-01 -1.842449546e-01 4.02 -9.136536744e-02 -1.497039222e-01 -1.787678008e-01 4.04 -8.874143838e-02 -1.454543186e-01 -1.734520101e-01 4.06 -8.620363727e-02 -1.413437674e-01 -1.682932919e-01 4.08 -8.374882852e-02 -1.373647787e-01 -1.632876390e-01 4.10 -8.137399918e-02 -1.335127580e-01 -1.584313050e-01 4.12 -7.907625406e-02 -1.297832785e-01 -1.537207815e-01 4.14 -7.685281093e-02 -1.261720745e-01 -1.491527748e-01 4.16 -7.470099599e-02 -1.226750356e-01 -1.447241840e-01 4.18 -7.261823943e-02 -1.192882014e-01 -1.404320776e-01 4.20 -7.060207127e-02 -1.160077557e-01 -1.362736715e-01 4.22 -6.864997174e-02 -1.128300222e-01 -1.322463060e-01 4.24 -6.675830466e-02 -1.097514586e-01 -1.283474240e-01 4.26 -6.492306065e-02 -1.067686522e-01 -1.245745484e-01 4.28 -6.314052038e-02 -1.038783151e-01 -1.209252600e-01 4.30 -6.140724914e-02 -1.010772796e-01 -1.173971757e-01 4.32 -5.972008602e-02 -9.836249385e-02 -1.139879262e-01 4.34 -5.807613332e-02 -9.573101726e-02 -1.106951349e-01 4.36 -5.647274592e-02 -9.318001674e-02 -1.075163956e-01 4.38 -5.490752080e-02 -9.070676251e-02 -1.044492512e-01 4.40 -5.337828661e-02 -8.830862425e-02 -1.014911726e-01 4.42 -5.188309332e-02 -8.598306741e-02 -9.863953712e-02 4.44 -5.042020193e-02 -8.372764956e-02 -9.589160743e-02 4.46 -4.898807427e-02 -8.154001698e-02 -9.324451060e-02 4.48 -4.758536284e-02 -7.941761911e-02 -9.069521718e-02 4.50 -4.621090074e-02 -7.735691111e-02 -8.824052039e-02 4.52 -4.486369162e-02 -7.535429802e-02 -8.587701550e-02 4.54 -4.354289977e-02 -7.340642582e-02 -8.360107926e-02 4.56 -4.224784014e-02 -7.151017306e-02 -8.140884946e-02 4.58 -4.097796856e-02 -6.966264258e-02 -7.929620460e-02 4.60 -3.973287189e-02 -6.786115323e-02 -7.725874370e-02 4.62 -3.851217540e-02 -6.610323176e-02 -7.529176608e-02 4.64 -3.731474373e-02 -6.438660472e-02 -7.339025146e-02 4.66 -3.613911125e-02 -6.270919038e-02 -7.154883993e-02 4.68 -3.498404228e-02 -6.106909083e-02 -6.976201789e-02 4.70 -3.384852514e-02 -5.946458402e-02 -6.802647653e-02 4.72 -3.273175791e-02 -5.789411591e-02 -6.634054311e-02 4.74 -3.163313431e-02 -5.635629273e-02 -6.470263170e-02 4.76 -3.055222944e-02 -5.484987316e-02 -6.311121161e-02 4.78 -2.948878566e-02 -5.337376073e-02 -6.156480539e-02 4.80 -2.844269844e-02 -5.192699610e-02 -6.006198689e-02 4.82 -2.741400216e-02 -5.050874952e-02 -5.860137929e-02 4.84 -2.640285601e-02 -4.911831330e-02 -5.718165339e-02 4.86 -2.540952985e-02 -4.775509428e-02 -5.580152575e-02 4.88 -2.443439009e-02 -4.641860640e-02 -5.445975710e-02 4.90 -2.347788558e-02 -4.510846330e-02 -5.315515067e-02 4.92 -2.254053348e-02 -4.382437093e-02 -5.188655062e-02 4.94 -2.162290522e-02 -4.256612023e-02 -5.065284058e-02 4.96 -2.072561235e-02 -4.133357988e-02 -4.945294220e-02 4.98 -1.984929249e-02 -4.012668898e-02 -4.828581371e-02 5.00 -1.899459525e-02 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