# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Choi-W-M-Kim-Y-Seol-D-Lee-B-J--Mn-Ni # implementation = 2017--Choi-W-M--Mn-Ni--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 3.121070726e+02 nan nan 0.80 2.922774355e+02 nan nan 0.82 2.736841122e+02 nan nan 0.84 2.562420398e+02 3.292501173e+02 nan 0.86 2.398728122e+02 3.090391223e+02 3.360913816e+02 0.88 2.245042227e+02 2.900095231e+02 3.170879987e+02 0.90 2.100698057e+02 2.720939282e+02 2.990869438e+02 0.92 1.965083848e+02 2.552287577e+02 2.820356868e+02 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 1.854427810e+02 1.08 1.135215201e+02 1.515766308e+02 1.744207526e+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 8.508224509e+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 9.440005509e+01 1.122303776e+02 1.24 6.294322036e+01 8.806571685e+01 1.051741619e+02 1.26 5.823387916e+01 8.211180438e+01 9.850698350e+01 1.28 5.381820032e+01 7.651604604e+01 9.220894375e+01 1.30 4.967967324e+01 7.125748561e+01 8.626112346e+01 1.32 4.580267735e+01 6.631640797e+01 8.064553308e+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 6.562522410e+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 2.483805350e+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 9.346728938e+00 1.817305545e+01 2.427043388e+01 1.66 8.181463677e+00 1.651724566e+01 2.226041363e+01 1.68 7.103411255e+00 1.496964311e+01 2.037518106e+01 1.70 6.107087408e+00 1.352394889e+01 1.860788500e+01 1.72 5.187315767e+00 1.217421894e+01 1.695202212e+01 1.74 4.339212467e+00 1.091484311e+01 1.540142034e+01 1.76 3.558171424e+00 9.740525722e+00 1.395022305e+01 1.78 2.839850249e+00 8.646267254e+00 1.259287396e+01 1.80 2.180156782e+00 7.627347384e+00 1.132410278e+01 1.82 1.575236212e+00 6.679309014e+00 1.013891137e+01 1.84 1.021458771e+00 5.797943372e+00 9.032560669e+00 1.86 5.154079738e-01 4.979276036e+00 8.000558108e+00 1.88 5.386938952e-02 4.219553835e+00 7.038645679e+00 1.90 -3.661800761e-01 3.515232562e+00 6.142788485e+00 1.92 -7.475824080e-01 2.862965427e+00 5.309163836e+00 1.94 -1.093008232e+00 2.259592210e+00 4.534150851e+00 1.96 -1.404966110e+00 1.702129049e+00 3.814320512e+00 1.98 -1.685811393e+00 1.187758845e+00 3.146426206e+00 2.00 -1.937754649e+00 7.138221949e-01 2.527394673e+00 2.02 -2.162869684e+00 2.778088666e-01 1.954317396e+00 2.04 -2.363101173e+00 -1.226502591e-01 1.424442374e+00 2.06 -2.540271912e+00 -4.897907852e-01 9.351662931e-01 2.08 -2.696089705e+00 -8.257219852e-01 4.840270470e-01 2.10 -2.832153909e+00 -1.132433587e+00 6.869662320e-02 2.12 -2.949961648e+00 -1.411802192e+00 -3.130256850e-01 2.14 -3.050913700e+00 -1.665597347e+00 -6.632197429e-01 2.16 -3.136320089e+00 -1.895487292e+00 -9.838507301e-01 2.18 -3.207405379e+00 -2.103044399e+00 -1.276775009e+00 2.20 -3.265313692e+00 -2.289750324e+00 -1.543745705e+00 2.22 -3.311113458e+00 -2.457000894e+00 -1.786418027e+00 2.24 -3.345801918e+00 -2.606110721e+00 -2.006354324e+00 2.26 -3.370309371e+00 -2.738317599e+00 -2.205028905e+00 2.28 -3.385503207e+00 -2.854786643e+00 -2.383832620e+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 -3.348185041e+00 -3.237236022e+00 -3.023157563e+00 2.40 -3.322643114e+00 -3.280147344e+00 -3.107793478e+00 2.42 -3.292392228e+00 -3.313748236e+00 -3.180298168e+00 2.44 -3.257917101e+00 -3.338748331e+00 -3.241535032e+00 2.46 -3.219667054e+00 -3.355813500e+00 -3.292316339e+00 2.48 -3.178058269e+00 -3.365568297e+00 -3.333405993e+00 2.50 -3.133475912e+00 -3.368598264e+00 -3.365522146e+00 2.52 -3.086276135e+00 -3.365452123e+00 -3.389339691e+00 2.54 -3.036787957e+00 -3.356643845e+00 -3.405492621e+00 2.56 -2.985315037e+00 -3.342654625e+00 -3.414576268e+00 2.58 -2.932137341e+00 -3.323934735e+00 -3.417149432e+00 2.60 -2.877512707e+00 -3.300905295e+00 -3.413736397e+00 2.62 -2.821678320e+00 -3.273959938e+00 -3.404828842e+00 2.64 -2.764852096e+00 -3.243466396e+00 -3.390887658e+00 2.66 -2.707233982e+00 -3.209767997e+00 -3.372344670e+00 2.68 -2.649007176e+00 -3.173185080e+00 -3.349604262e+00 2.70 -2.590339274e+00 -3.134016338e+00 -3.323044930e+00 2.72 -2.531383347e+00 -3.092540090e+00 -3.293020741e+00 2.74 -2.472278950e+00 -3.049015478e+00 -3.259862726e+00 2.76 -2.413153067e+00 -3.003683604e+00 -3.223880187e+00 2.78 -2.354120999e+00 -2.956768608e+00 -3.185332628e+00 2.80 -2.295287200e+00 -2.908478679e+00 -3.144239987e+00 2.82 -2.236746052e+00 -2.859007014e+00 -3.100694212e+00 2.84 -2.178582596e+00 -2.808532733e+00 -3.055993291e+00 2.86 -2.120873219e+00 -2.757221729e+00 -3.009924336e+00 2.88 -2.063686293e+00 -2.705227480e+00 -2.962499871e+00 2.90 -2.007082771e+00 -2.652691817e+00 -2.913908027e+00 2.92 -1.951116755e+00 -2.599745640e+00 -2.864323542e+00 2.94 -1.895836015e+00 -2.546509609e+00 -2.813908558e+00 2.96 -1.841282479e+00 -2.493094779e+00 -2.762813377e+00 2.98 -1.787492698e+00 -2.439603213e+00 -2.711177174e+00 3.00 -1.734498268e+00 -2.386128552e+00 -2.659128667e+00 3.02 -1.682326234e+00 -2.332756558e+00 -2.606786760e+00 3.04 -1.630999465e+00 -2.279565624e+00 -2.554261136e+00 3.06 -1.580537000e+00 -2.226627250e+00 -2.501652836e+00 3.08 -1.530954379e+00 -2.174006504e+00 -2.449054787e+00 3.10 -1.482263943e+00 -2.121762440e+00 -2.396552311e+00 3.12 -1.434475123e+00 -2.069948509e+00 -2.344223606e+00 3.14 -1.387594701e+00 -2.018612931e+00 -2.292140195e+00 3.16 -1.341627061e+00 -1.967799056e+00 -2.240367352e+00 3.18 -1.296574418e+00 -1.917545698e+00 -2.188964505e+00 3.20 -1.251944796e+00 -1.867887454e+00 -2.137985613e+00 3.22 -1.196084831e+00 -1.818854999e+00 -2.087479525e+00 3.24 -1.087056524e+00 -1.770475365e+00 -2.037490316e+00 3.26 -8.789834242e-01 -1.722772209e+00 -1.988057603e+00 3.28 -8.170578779e-01 -1.675766057e+00 -1.939216846e+00 3.30 -7.824323975e-01 -1.629474539e+00 -1.890999629e+00 3.32 -7.486972149e-01 -1.583912608e+00 -1.843433922e+00 3.34 -7.158503761e-01 -1.539092744e+00 -1.796544337e+00 3.36 -6.838889163e-01 -1.495025148e+00 -1.750352355e+00 3.38 -6.528089110e-01 -1.451717754e+00 -1.704876552e+00 3.40 -6.226055216e-01 -1.408089972e+00 -1.660132804e+00 3.42 -5.932730366e-01 -1.354144059e+00 -1.616134484e+00 3.44 -5.648049095e-01 -1.269229049e+00 -1.572892644e+00 3.46 -5.371937924e-01 -1.159678273e+00 -1.530416189e+00 3.48 -5.104315681e-01 -1.119667562e+00 -1.488712036e+00 3.50 -4.843258636e-01 -1.085242445e+00 -1.447785267e+00 3.52 -4.500188688e-01 -1.051472903e+00 -1.407639274e+00 3.54 -3.704245823e-01 -1.018358428e+00 -1.368275889e+00 3.56 -1.892522033e-01 -9.858977558e-01 -1.329695510e+00 3.58 -5.488605837e-02 -9.540889364e-01 -1.291897222e+00 3.60 -5.199324053e-02 -9.229294043e-01 -1.254878902e+00 3.62 -4.920936862e-02 -8.924160418e-01 -1.218637325e+00 3.64 -4.653145686e-02 -8.625452383e-01 -1.183168259e+00 3.66 -4.395657242e-02 -8.333129447e-01 -1.148466556e+00 3.68 -4.148182847e-02 -8.047147243e-01 -1.114526236e+00 3.70 -3.910438008e-02 -7.767457990e-01 -1.081340567e+00 3.72 -3.682142211e-02 -7.494010921e-01 -1.048902134e+00 3.74 -3.463018867e-02 -7.226752664e-01 -1.017202915e+00 3.76 -3.252795347e-02 -6.965627601e-01 -9.862343380e-01 3.78 -3.051203082e-02 -6.710578178e-01 -9.559873439e-01 3.80 -2.857977696e-02 -6.461545189e-01 -9.264524420e-01 3.82 -2.672859149e-02 -6.218468025e-01 -8.976197612e-01 3.84 -2.495591884e-02 -5.981284891e-01 -8.694790981e-01 3.86 -2.325924968e-02 -5.749932997e-01 -8.420199614e-01 3.88 -2.163612214e-02 -5.524348713e-01 -8.152316139e-01 3.90 -2.008412295e-02 -5.304467708e-01 -7.891031105e-01 3.92 -1.854141315e-02 -5.078798736e-01 -7.621468522e-01 3.94 -1.631554056e-02 -4.706583931e-01 -7.158616853e-01 3.96 -1.199389131e-02 -3.838305100e-01 -6.010125940e-01 3.98 -5.068550423e-03 -2.054280758e-01 -3.417927907e-01 4.00 -3.437928572e-23 -1.850725770e-22 -2.017627008e-22 4.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.14 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