# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Mendelev-M-I--Ni-Co-Cr # implementation = 2024--Mendelev-M-I--Ni-Co-Cr--LAMMPS--ipr1 # composition = CoCr3 # 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 2024-11-27 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 2.567736061e+05 nan nan 0.96 1.947960889e+05 nan nan 0.98 1.483954613e+05 nan nan 1.00 1.134904751e+05 nan nan 1.02 8.711351275e+04 nan nan 1.04 6.709435589e+04 2.139679548e+05 nan 1.06 5.183764890e+04 1.665021513e+05 2.414367307e+05 1.08 4.016457944e+04 1.300042030e+05 1.888663524e+05 1.10 3.119978375e+04 1.018296584e+05 1.482278985e+05 1.12 2.429011051e+04 7.999872849e+04 1.166942741e+05 1.14 1.894896402e+04 6.302244883e+04 9.213687871e+04 1.16 1.481559178e+04 4.977624007e+04 7.294618660e+04 1.18 1.160823483e+04 3.940683212e+04 5.789994225e+04 1.20 9.112687462e+03 3.126400173e+04 4.606584487e+04 1.22 7.166055866e+03 2.485036861e+04 3.672987785e+04 1.24 5.644028177e+03 1.978563349e+04 2.934311824e+04 1.26 4.451395712e+03 1.578289212e+04 2.348205667e+04 1.28 3.514951426e+03 1.261268615e+04 1.882177123e+04 1.30 2.778250795e+03 1.009604399e+04 1.511339050e+04 1.32 2.197685628e+03 8.093819523e+03 1.215589388e+04 1.34 1.739479870e+03 6.497532129e+03 9.792093141e+03 1.36 1.377365895e+03 5.222387078e+03 7.898981558e+03 1.38 1.090843517e+03 4.201933257e+03 6.379953787e+03 1.40 8.638843656e+02 3.383957803e+03 5.158914503e+03 1.42 6.839387674e+02 2.727336971e+03 4.175751769e+03 1.44 5.411763433e+02 2.199566875e+03 3.382857550e+03 1.46 4.278858927e+02 1.774860076e+03 2.742462142e+03 1.48 3.379739106e+02 1.432707192e+03 2.224541318e+03 1.50 2.665823468e+02 1.156761911e+03 1.805154265e+03 1.52 2.098995881e+02 9.339812075e+02 1.465173289e+03 1.54 1.649070463e+02 7.539483679e+02 1.189295967e+03 1.56 1.292131746e+02 6.083388172e+02 9.652558146e+02 1.58 1.009250420e+02 4.904697848e+02 7.831976295e+02 1.60 7.853992063e+01 3.950082057e+02 6.351907056e+02 1.62 6.085228489e+01 3.177068773e+02 5.148474764e+02 1.64 4.687160089e+01 2.551451611e+02 4.169983255e+02 1.66 3.583154334e+01 2.045467266e+02 3.374414279e+02 1.68 2.712190698e+01 1.636547566e+02 2.727642845e+02 1.70 2.025416469e+01 1.306360460e+02 2.201928290e+02 1.72 1.483997566e+01 1.040034297e+02 1.774698206e+02 1.74 1.057147840e+01 8.254606987e+01 1.427574888e+02 1.76 7.207049258e+00 6.527726800e+01 1.145591854e+02 1.78 4.561915917e+00 5.139477528e+01 9.165855045e+01 1.80 2.496406051e+00 4.024633459e+01 7.307182245e+01 1.82 8.954345213e-01 3.127752104e+01 5.797231045e+01 1.84 -3.388367451e-01 2.404641865e+01 4.570922226e+01 1.86 -1.285177462e+00 1.822413234e+01 3.578399412e+01 1.88 -2.009289942e+00 1.355046955e+01 2.777546109e+01 1.90 -2.564419091e+00 9.815758890e+00 2.132972312e+01 1.92 -2.994598955e+00 6.847580819e+00 1.615126592e+01 1.94 -3.334896076e+00 4.503629487e+00 1.199541487e+01 1.96 -3.611064618e+00 2.660214510e+00 8.662035783e+00 1.98 -3.841561772e+00 1.210633732e+00 5.989352030e+00 2.00 -4.039200777e+00 6.563186923e-02 3.846694998e+00 2.02 -4.213061027e+00 -8.472407971e-01 2.128391993e+00 2.04 -4.369433959e+00 -1.585025971e+00 7.494545104e-01 2.06 -4.511828933e+00 -2.190597551e+00 -3.583848092e-01 2.08 -4.641279127e+00 -2.695420730e+00 -1.249776823e+00 2.10 -4.756929547e+00 -3.122578344e+00 -1.968062935e+00 2.12 -4.855940407e+00 -3.487859072e+00 -2.546748361e+00 2.14 -4.936995001e+00 -3.801634205e+00 -3.011314665e+00 2.16 -5.001157643e+00 -4.070763219e+00 -3.380893122e+00 2.18 -5.050489590e+00 -4.299917772e+00 -3.670098869e+00 2.20 -5.087721137e+00 -4.492854235e+00 -3.893916574e+00 2.22 -5.115448832e+00 -4.653127471e+00 -4.067464602e+00 2.24 -5.135290505e+00 -4.784421963e+00 -4.204522856e+00 2.26 -5.147746768e+00 -4.890617537e+00 -4.316698539e+00 2.28 -5.152824149e+00 -4.975631697e+00 -4.413122912e+00 2.30 -5.150737195e+00 -5.043157868e+00 -4.500692198e+00 2.32 -5.142164241e+00 -5.096406362e+00 -4.584304754e+00 2.34 -5.127457328e+00 -5.137971215e+00 -4.666923104e+00 2.36 -5.106551596e+00 -5.169837221e+00 -4.749690625e+00 2.38 -5.079118555e+00 -5.193274937e+00 -4.832110890e+00 2.40 -5.044698081e+00 -5.208760057e+00 -4.912239990e+00 2.42 -5.002824928e+00 -5.216126086e+00 -4.986949783e+00 2.44 -4.953482155e+00 -5.215660116e+00 -5.052988025e+00 2.46 -4.896986417e+00 -5.208581928e+00 -5.107934051e+00 2.48 -4.833362091e+00 -5.195885456e+00 -5.150303414e+00 2.50 -4.762441298e+00 -5.177492769e+00 -5.179479247e+00 2.52 -4.683978960e+00 -5.151552651e+00 -5.195627536e+00 2.54 -4.597562060e+00 -5.115532770e+00 -5.199600483e+00 2.56 -4.502941840e+00 -5.069160426e+00 -5.192810086e+00 2.58 -4.400386690e+00 -5.014156417e+00 -5.177154531e+00 2.60 -4.290649566e+00 -4.953310269e+00 -5.154894042e+00 2.62 -4.175379135e+00 -4.889807961e+00 -5.128381966e+00 2.64 -4.056633510e+00 -4.826703590e+00 -5.099795487e+00 2.66 -3.936388021e+00 -4.766376606e+00 -5.070904431e+00 2.68 -3.815924745e+00 -4.710175710e+00 -5.042906501e+00 2.70 -3.695956254e+00 -4.658117852e+00 -5.016361259e+00 2.72 -3.577341785e+00 -4.608943553e+00 -4.991184101e+00 2.74 -3.461002552e+00 -4.560446694e+00 -4.966450523e+00 2.76 -3.347804778e+00 -4.510012474e+00 -4.939775783e+00 2.78 -3.238506703e+00 -4.455148024e+00 -4.907069063e+00 2.80 -3.133745287e+00 -4.394010406e+00 -4.863358482e+00 2.82 -3.034042189e+00 -4.325940297e+00 -4.805449965e+00 2.84 -2.939779864e+00 -4.251181688e+00 -4.732174286e+00 2.86 -2.851132917e+00 -4.170435363e+00 -4.643822076e+00 2.88 -2.768073436e+00 -4.084666243e+00 -4.542182514e+00 2.90 -2.690396083e+00 -3.994906527e+00 -4.430042937e+00 2.92 -2.617750381e+00 -3.902146412e+00 -4.310691380e+00 2.94 -2.549677427e+00 -3.807099186e+00 -4.187538646e+00 2.96 -2.485649435e+00 -3.710083651e+00 -4.063847122e+00 2.98 -2.425111668e+00 -3.611398736e+00 -3.942527823e+00 3.00 -2.367527493e+00 -3.511627018e+00 -3.825835744e+00 3.02 -2.312425644e+00 -3.411558486e+00 -3.715258722e+00 3.04 -2.259418914e+00 -3.312096415e+00 -3.611613269e+00 3.06 -2.208193950e+00 -3.214154899e+00 -3.515126261e+00 3.08 -2.158506080e+00 -3.118554860e+00 -3.425547669e+00 3.10 -2.110169374e+00 -3.025955701e+00 -3.342266807e+00 3.12 -2.063042610e+00 -2.936828158e+00 -3.264424203e+00 3.14 -2.017014529e+00 -2.851454878e+00 -3.191015881e+00 3.16 -1.971992604e+00 -2.769980369e+00 -3.120999148e+00 3.18 -1.927900374e+00 -2.692454056e+00 -3.053397610e+00 3.20 -1.884689174e+00 -2.618838784e+00 -2.987361202e+00 3.22 -1.842369948e+00 -2.549020068e+00 -2.922202700e+00 3.24 -1.801028888e+00 -2.482818607e+00 -2.857419274e+00 3.26 -1.760772040e+00 -2.420004778e+00 -2.792698645e+00 3.28 -1.721693046e+00 -2.360314020e+00 -2.727910052e+00 3.30 -1.683856278e+00 -2.303462192e+00 -2.663080928e+00 3.32 -1.647283767e+00 -2.249160103e+00 -2.598360819e+00 3.34 -1.611948308e+00 -2.197126556e+00 -2.533974830e+00 3.36 -1.577783804e+00 -2.147099376e+00 -2.470169504e+00 3.38 -1.544712920e+00 -2.098844023e+00 -2.407154746e+00 3.40 -1.512654866e+00 -2.052159531e+00 -2.345046187e+00 3.42 -1.481526172e+00 -2.006881657e+00 -2.283842717e+00 3.44 -1.451241237e+00 -1.962883226e+00 -2.223530759e+00 3.46 -1.421712572e+00 -1.920071827e+00 -2.164130438e+00 3.48 -1.392850731e+00 -1.878385134e+00 -2.105694636e+00 3.50 -1.364565690e+00 -1.837784252e+00 -2.048322913e+00 3.52 -1.336770240e+00 -1.798245635e+00 -1.992151519e+00 3.54 -1.309381910e+00 -1.759752253e+00 -1.937335424e+00 3.56 -1.282324493e+00 -1.722284813e+00 -1.884034106e+00 3.58 -1.255529459e+00 -1.685813982e+00 -1.832400462e+00 3.60 -1.228937245e+00 -1.650294683e+00 -1.782572482e+00 3.62 -1.202498353e+00 -1.615663682e+00 -1.734667314e+00 3.64 -1.176174153e+00 -1.581841799e+00 -1.688777411e+00 3.66 -1.149937406e+00 -1.548742242e+00 -1.644968427e+00 3.68 -1.123772380e+00 -1.516286636e+00 -1.603278581e+00 3.70 -1.097674497e+00 -1.484423672e+00 -1.563719226e+00 3.72 -1.071649439e+00 -1.453120772e+00 -1.526276347e+00 3.74 -1.045711640e+00 -1.422353482e+00 -1.490912789e+00 3.76 -1.019882064e+00 -1.392105465e+00 -1.457570984e+00 3.78 -9.941851942e-01 -1.362368832e+00 -1.426175988e+00 3.80 -9.686451146e-01 -1.333144326e+00 -1.396638678e+00 3.82 -9.432806147e-01 -1.304441284e+00 -1.368858933e+00 3.84 -9.180991908e-01 -1.276277382e+00 -1.342728698e+00 3.86 -8.930898597e-01 -1.248678087e+00 -1.318134799e+00 3.88 -8.682147369e-01 -1.221675787e+00 -1.294961438e+00 3.90 -8.433989816e-01 -1.195308557e+00 -1.273092301e+00 3.92 -8.185192905e-01 -1.169618509e+00 -1.252412214e+00 3.94 -7.934013103e-01 -1.144649648e+00 -1.232808352e+00 3.96 -7.679031975e-01 -1.120445230e+00 -1.214170954e+00 3.98 -7.419849650e-01 -1.097044523e+00 -1.196393610e+00 4.00 -7.156939140e-01 -1.074478926e+00 -1.179373107e+00 4.02 -6.891425347e-01 -1.052767380e+00 -1.163008908e+00 4.04 -6.624928473e-01 -1.031911017e+00 -1.147202360e+00 4.06 -6.359371838e-01 -1.011886954e+00 -1.131855693e+00 4.08 -6.096879497e-01 -9.926412027e-01 -1.116870948e+00 4.10 -5.839596949e-01 -9.740805879e-01 -1.102148962e+00 4.12 -5.589631991e-01 -9.560635788e-01 -1.087588575e+00 4.14 -5.348894449e-01 -9.383899957e-01 -1.073086231e+00 4.16 -5.119020570e-01 -9.207895726e-01 -1.058536173e+00 4.18 -4.901316029e-01 -9.029263321e-01 -1.043831458e+00 4.20 -4.696545305e-01 -8.845058590e-01 -1.028866011e+00 4.22 -4.504958575e-01 -8.653423489e-01 -1.013537995e+00 4.24 -4.326216323e-01 -8.453418104e-01 -9.977547780e-01 4.26 -4.159072950e-01 -8.244838220e-01 -9.814394081e-01 4.28 -4.001443223e-01 -8.028050324e-01 -9.645324792e-01 4.30 -3.850411317e-01 -7.803854340e-01 -9.469883972e-01 4.32 -3.702317067e-01 -7.573360417e-01 -9.287754525e-01 4.34 -3.553186293e-01 -7.337900745e-01 -9.098767658e-01 4.36 -3.400197773e-01 -7.098926174e-01 -8.902911507e-01 4.38 -3.243885880e-01 -6.857968691e-01 -8.700331858e-01 4.40 -3.085142717e-01 -6.616552225e-01 -8.491337886e-01 4.42 -2.924324164e-01 -6.376179499e-01 -8.276403011e-01 4.44 -2.763074052e-01 -6.138290044e-01 -8.056154764e-01 4.46 -2.604740946e-01 -5.904222357e-01 -7.831381332e-01 4.48 -2.448561046e-01 -5.675207051e-01 -7.603002772e-01 4.50 -2.293727531e-01 -5.452383566e-01 -7.372081669e-01 4.52 -2.139511667e-01 -5.236745291e-01 -7.139773912e-01 4.54 -1.984143424e-01 -5.029099602e-01 -6.907341685e-01 4.56 -1.827188932e-01 -4.830212752e-01 -6.676086880e-01 4.58 -1.669221293e-01 -4.640710569e-01 -6.447349239e-01 4.60 -1.511464270e-01 -4.460940088e-01 -6.222461619e-01 4.62 -1.355444921e-01 -4.290730443e-01 -6.002661947e-01 4.64 -1.202465223e-01 -4.130575348e-01 -5.789124635e-01 4.66 -1.055965052e-01 -3.980731326e-01 -5.582827770e-01 4.68 -9.191597328e-02 -3.841240814e-01 -5.384465337e-01 4.70 -7.942253683e-02 -3.711849367e-01 -5.194508598e-01 4.72 -6.824794975e-02 -3.592164735e-01 -5.013011199e-01 4.74 -5.845265580e-02 -3.480498897e-01 -4.839366313e-01 4.76 -5.003753764e-02 -3.374294450e-01 -4.672564806e-01 4.78 -4.295348572e-02 -3.271949269e-01 -4.510961374e-01 4.80 -3.710931753e-02 -3.171405342e-01 -4.351917121e-01 4.82 -3.237947744e-02 -3.070030980e-01 -4.190333956e-01 4.84 -2.862054307e-02 -2.964966723e-01 -4.023947267e-01 4.86 -2.568689548e-02 -2.855762110e-01 -3.852122058e-01 4.88 -2.343658326e-02 -2.740180344e-01 -3.674860737e-01 4.90 -2.173673302e-02 -2.616518467e-01 -3.492770837e-01 4.92 -2.046906307e-02 -2.484134792e-01 -3.307839701e-01 4.94 -1.952945763e-02 -2.344085525e-01 -3.119541113e-01 4.96 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