# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Choi-W-M-Jo-Y-H-Sohn-S-S-et-al--Co-Ni-Cr-Fe-Mn # implementation = 2018--Choi-W-M--Co-Ni-Cr-Fe-Mn--LAMMPS--ipr1 # composition = Mn3Ni # 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 2.562420398e+02 nan nan 0.86 2.398728122e+02 nan nan 0.88 2.245042227e+02 nan nan 0.90 2.100698057e+02 nan nan 0.92 1.965083848e+02 2.552287577e+02 nan 0.94 1.837636346e+02 2.393539980e+02 2.658847153e+02 0.96 1.717836594e+02 2.244129813e+02 2.505873246e+02 0.98 1.605205962e+02 2.103521846e+02 2.360994232e+02 1.00 1.499302425e+02 1.971210473e+02 2.223793547e+02 1.02 1.399717119e+02 1.846718053e+02 2.093877351e+02 1.04 1.306071195e+02 1.729593379e+02 1.970873027e+02 1.06 1.218012941e+02 1.619410278e+02 1.854427809e+02 1.08 1.135215201e+02 1.515766308e+02 1.744207527e+02 1.10 1.057373051e+02 1.418281536e+02 1.639895441e+02 1.12 9.842017244e+01 1.326597400e+02 1.541191190e+02 1.14 9.154347769e+01 1.240375627e+02 1.447809804e+02 1.16 8.508224510e+01 1.159297205e+02 1.359480808e+02 1.18 7.901302369e+01 1.083061405e+02 1.275947389e+02 1.20 7.331376010e+01 1.011384836e+02 1.196965625e+02 1.22 6.796368626e+01 9.440005508e+01 1.122303776e+02 1.24 6.294322036e+01 8.806571684e+01 1.051741619e+02 1.26 5.823387916e+01 8.211180438e+01 9.850698350e+01 1.28 5.381820032e+01 7.651604603e+01 9.220894374e+01 1.30 4.967967323e+01 7.125748560e+01 8.626112345e+01 1.32 4.580267735e+01 6.631640796e+01 8.064553307e+01 1.34 4.217242678e+01 6.167426770e+01 7.534506570e+01 1.36 3.877492034e+01 5.731362093e+01 7.034345306e+01 1.38 3.559689634e+01 5.321806010e+01 6.562522411e+01 1.40 3.262579128e+01 4.937215199e+01 6.117566596e+01 1.42 2.984970201e+01 4.576137880e+01 5.698078709e+01 1.44 2.725735090e+01 4.237208224e+01 5.302728249e+01 1.46 2.483805349e+01 3.919141079e+01 4.930250075e+01 1.48 2.258168843e+01 3.620726985e+01 4.579441280e+01 1.50 2.047866927e+01 3.340827487e+01 4.249158235e+01 1.52 1.851991807e+01 3.078370723e+01 3.938313775e+01 1.54 1.669684046e+01 2.832347291e+01 3.645874523e+01 1.56 1.500130201e+01 2.601806375e+01 3.370858355e+01 1.58 1.342560594e+01 2.385852120e+01 3.112331973e+01 1.60 1.196247180e+01 2.183640241e+01 2.869408607e+01 1.62 1.060501529e+01 1.994374858e+01 2.641245814e+01 1.64 9.346728937e+00 1.817305545e+01 2.427043388e+01 1.66 8.181463677e+00 1.651724566e+01 2.226041363e+01 1.68 7.103411254e+00 1.496964311e+01 2.037518105e+01 1.70 6.107087408e+00 1.352394889e+01 1.860788499e+01 1.72 5.187315766e+00 1.217421894e+01 1.695202211e+01 1.74 4.339212467e+00 1.091484311e+01 1.540142034e+01 1.76 3.558171423e+00 9.740525719e+00 1.395022304e+01 1.78 2.839850249e+00 8.646267253e+00 1.259287396e+01 1.80 2.180156781e+00 7.627347383e+00 1.132410278e+01 1.82 1.575236212e+00 6.679309013e+00 1.013891137e+01 1.84 1.021458771e+00 5.797943372e+00 9.032560669e+00 1.86 5.154079740e-01 4.979276035e+00 8.000558108e+00 1.88 5.386938934e-02 4.219553835e+00 7.038645679e+00 1.90 -3.661800760e-01 3.515232562e+00 6.142788485e+00 1.92 -7.475824081e-01 2.862965428e+00 5.309163837e+00 1.94 -1.093008232e+00 2.259592209e+00 4.534150851e+00 1.96 -1.404966111e+00 1.702129050e+00 3.814320513e+00 1.98 -1.685811393e+00 1.187758845e+00 3.146426206e+00 2.00 -1.937754649e+00 7.138221952e-01 2.527394673e+00 2.02 -2.162869684e+00 2.778088665e-01 1.954317396e+00 2.04 -2.363101173e+00 -1.226502587e-01 1.424442374e+00 2.06 -2.540271912e+00 -4.897907853e-01 9.351662930e-01 2.08 -2.696089705e+00 -8.257219853e-01 4.840270470e-01 2.10 -2.832153910e+00 -1.132433587e+00 6.869662307e-02 2.12 -2.949961648e+00 -1.411802192e+00 -3.130256854e-01 2.14 -3.050913701e+00 -1.665597347e+00 -6.632197431e-01 2.16 -3.136320090e+00 -1.895487292e+00 -9.838507308e-01 2.18 -3.207405380e+00 -2.103044399e+00 -1.276775010e+00 2.20 -3.265313692e+00 -2.289750325e+00 -1.543745706e+00 2.22 -3.311113459e+00 -2.457000894e+00 -1.786418027e+00 2.24 -3.345801918e+00 -2.606110722e+00 -2.006354324e+00 2.26 -3.370309371e+00 -2.738317599e+00 -2.205028906e+00 2.28 -3.385503207e+00 -2.854786644e+00 -2.383832621e+00 2.30 -3.392191706e+00 -2.956614243e+00 -2.544077220e+00 2.32 -3.391127637e+00 -3.044831785e+00 -2.686999500e+00 2.34 -3.383011654e+00 -3.120409198e+00 -2.813765249e+00 2.36 -3.368495501e+00 -3.184258308e+00 -2.925472994e+00 2.38 -3.348185042e+00 -3.237236022e+00 -3.023157563e+00 2.40 -3.322643114e+00 -3.280147344e+00 -3.107793478e+00 2.42 -3.292392228e+00 -3.313748235e+00 -3.180298168e+00 2.44 -3.257917101e+00 -3.338748328e+00 -3.241535032e+00 2.46 -3.219667054e+00 -3.355813497e+00 -3.292316339e+00 2.48 -3.178058269e+00 -3.365568294e+00 -3.333405993e+00 2.50 -3.133475912e+00 -3.368598261e+00 -3.365522146e+00 2.52 -3.086276135e+00 -3.365452120e+00 -3.389339691e+00 2.54 -3.036787957e+00 -3.356643843e+00 -3.405492621e+00 2.56 -2.985315037e+00 -3.342654622e+00 -3.414576268e+00 2.58 -2.932137341e+00 -3.323934733e+00 -3.417149432e+00 2.60 -2.877512707e+00 -3.300905292e+00 -3.413736397e+00 2.62 -2.821678320e+00 -3.273959935e+00 -3.404828842e+00 2.64 -2.764852096e+00 -3.243466394e+00 -3.390887658e+00 2.66 -2.707233982e+00 -3.209767995e+00 -3.372344670e+00 2.68 -2.649007176e+00 -3.173185077e+00 -3.349604262e+00 2.70 -2.590339274e+00 -3.134016336e+00 -3.323044930e+00 2.72 -2.531383347e+00 -3.092540088e+00 -3.293020741e+00 2.74 -2.472278950e+00 -3.049015476e+00 -3.259862726e+00 2.76 -2.413153067e+00 -3.003683604e+00 -3.223880190e+00 2.78 -2.354120999e+00 -2.956768609e+00 -3.185361962e+00 2.80 -2.295287200e+00 -2.908478679e+00 -3.144577572e+00 2.82 -2.236746052e+00 -2.859007014e+00 -3.101778368e+00 2.84 -2.178582596e+00 -2.808532733e+00 -3.057198572e+00 2.86 -2.120873219e+00 -2.757221729e+00 -3.011056282e+00 2.88 -2.063686293e+00 -2.705227480e+00 -2.963554418e+00 2.90 -2.007082771e+00 -2.652691817e+00 -2.914881617e+00 2.92 -1.951116755e+00 -2.599745640e+00 -2.865213081e+00 2.94 -1.895836015e+00 -2.546509609e+00 -2.814711377e+00 2.96 -1.841282479e+00 -2.493094779e+00 -2.763527193e+00 2.98 -1.787492698e+00 -2.439603213e+00 -2.711800060e+00 3.00 -1.734498268e+00 -2.386128552e+00 -2.659659019e+00 3.02 -1.682326234e+00 -2.332756558e+00 -2.607223269e+00 3.04 -1.630999465e+00 -2.279565624e+00 -2.554602766e+00 3.06 -1.580537000e+00 -2.226627250e+00 -2.501898796e+00 3.08 -1.530954379e+00 -2.174006504e+00 -2.449204512e+00 3.10 -1.482263943e+00 -2.121762440e+00 -2.396605443e+00 3.12 -1.434475123e+00 -2.069948509e+00 -2.344179985e+00 3.14 -1.387594701e+00 -2.018612931e+00 -2.292006518e+00 3.16 -1.341627061e+00 -1.967799056e+00 -2.240222158e+00 3.18 -1.296574418e+00 -1.917545698e+00 -2.188960554e+00 3.20 -1.252437033e+00 -1.867887454e+00 -2.137985613e+00 3.22 -1.209213414e+00 -1.818854999e+00 -2.087479525e+00 3.24 -1.166900504e+00 -1.770475365e+00 -2.037490316e+00 3.26 -1.125493854e+00 -1.722772209e+00 -1.988057603e+00 3.28 -1.084987786e+00 -1.675766057e+00 -1.939216846e+00 3.30 -1.045375541e+00 -1.629474539e+00 -1.890999629e+00 3.32 -1.006649424e+00 -1.583912608e+00 -1.843433922e+00 3.34 -9.688009306e-01 -1.539092744e+00 -1.796544337e+00 3.36 -9.318208705e-01 -1.495025148e+00 -1.750352355e+00 3.38 -8.956994780e-01 -1.451717926e+00 -1.704876552e+00 3.40 -8.604265172e-01 -1.409177258e+00 -1.660132804e+00 3.42 -8.259913777e-01 -1.367407557e+00 -1.616134484e+00 3.44 -7.923831636e-01 -1.326411620e+00 -1.572892644e+00 3.46 -7.595907744e-01 -1.286190771e+00 -1.530416189e+00 3.48 -7.276029806e-01 -1.246744992e+00 -1.488712036e+00 3.50 -6.964084912e-01 -1.208073044e+00 -1.447785267e+00 3.52 -6.659960159e-01 -1.170172589e+00 -1.407639274e+00 3.54 -6.363543207e-01 -1.133040295e+00 -1.368275889e+00 3.56 -6.074722776e-01 -1.096671937e+00 -1.329695510e+00 3.58 -5.793389083e-01 -1.061062495e+00 -1.291897222e+00 3.60 -5.519247723e-01 -1.026206243e+00 -1.254878902e+00 3.62 -5.218249002e-01 -9.920968295e-01 -1.218637325e+00 3.64 -4.682348958e-01 -9.587273574e-01 -1.183168259e+00 3.66 -3.570056523e-01 -9.260904551e-01 -1.148466556e+00 3.68 -2.872185492e-01 -8.941783443e-01 -1.114526236e+00 3.70 -2.690661708e-01 -8.629829021e-01 -1.081340567e+00 3.72 -2.516153414e-01 -8.324957185e-01 -1.048902134e+00 3.74 -2.348504833e-01 -8.027081503e-01 -1.017202915e+00 3.76 -2.187556623e-01 -7.736113698e-01 -9.862343380e-01 3.78 -2.033146244e-01 -7.451964101e-01 -9.559873439e-01 3.80 -1.885108355e-01 -7.174542061e-01 -9.264524420e-01 3.82 -1.743275202e-01 -6.903603973e-01 -8.976197612e-01 3.84 -1.607477039e-01 -6.625912067e-01 -8.694790981e-01 3.86 -1.477542534e-01 -6.278692864e-01 -8.420199614e-01 3.88 -1.353299197e-01 -5.767690522e-01 -8.152316139e-01 3.90 -1.234573802e-01 -5.304467708e-01 -7.891031105e-01 3.92 -1.121192808e-01 -5.090225050e-01 -7.636233339e-01 3.94 -1.012975188e-01 -4.881555291e-01 -7.387810275e-01 3.96 -9.040610351e-02 -4.678392526e-01 -7.145648262e-01 3.98 -7.560517957e-02 -4.480670430e-01 -6.909632838e-01 4.00 -5.010654586e-02 -4.288322278e-01 -6.679648997e-01 4.02 -1.831788604e-02 -4.101280942e-01 -6.455581422e-01 4.04 -1.101957019e-02 -3.919478876e-01 -6.237314709e-01 4.06 -9.955786706e-03 -3.742848090e-01 -6.024733563e-01 4.08 -8.943701910e-03 -3.571320100e-01 -5.817722988e-01 4.10 -7.981415115e-03 -3.404825880e-01 -5.616168450e-01 4.12 -7.067076736e-03 -3.243295801e-01 -5.419956036e-01 4.14 -6.198887876e-03 -3.086659563e-01 -5.228972592e-01 4.16 -5.375099839e-03 -2.934846122e-01 -5.043105847e-01 4.18 -4.594013573e-03 -2.787783622e-01 -4.862244534e-01 4.20 -3.853979072e-03 -2.645399316e-01 -4.686278487e-01 4.22 -3.153394705e-03 -2.507619501e-01 -4.515098739e-01 4.24 -2.490706525e-03 -2.374369452e-01 -4.348597605e-01 4.26 -1.864407518e-03 -2.245573358e-01 -4.186668754e-01 4.28 -1.273036830e-03 -2.121154272e-01 -4.029207273e-01 4.30 -7.151789584e-04 -2.001034074e-01 -3.876109733e-01 4.32 -1.894629199e-04 -1.885133432e-01 -3.727274229e-01 4.34 3.054386046e-04 -1.773371788e-01 -3.582600431e-01 4.36 7.708101427e-04 -1.665667353e-01 -3.441989618e-01 4.38 1.207894318e-03 -1.561937113e-01 -3.305344710e-01 4.40 1.617892749e-03 -1.462096857e-01 -3.172570295e-01 4.42 1.995565791e-03 -1.363357629e-01 -3.038151937e-01 4.44 2.241891302e-03 -1.233962463e-01 -2.835111925e-01 4.46 2.043080644e-03 -9.984707171e-02 -2.384603416e-01 4.48 1.049089712e-03 -5.519456295e-02 -1.383101997e-01 4.50 -2.065980313e-23 -1.706859773e-22 -1.515084230e-22 4.52 0.000000000e+00 0.000000000e+00 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