# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Liang-A-Goodelman-D-C-Hodge-A-M-et-al--Fe-Ni-Cr-Co-Ti # implementation = 2023--Liang-A--Fe-Ni-Cr-Co-Ti--LAMMPS--ipr1 # composition = CrNi3 # 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 2024-03-01 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 -3.980202142e+02 nan nan 0.92 -3.711402845e+02 nan nan 0.94 -3.464926684e+02 nan nan 0.96 -3.240703094e+02 nan nan 0.98 -3.036169328e+02 nan nan 1.00 -2.847846093e+02 nan nan 1.02 -2.674238763e+02 -3.530616070e+02 -3.859284277e+02 1.04 -2.514597536e+02 -3.322356752e+02 -3.631508626e+02 1.06 -2.366883249e+02 -3.129572682e+02 -3.422216945e+02 1.08 -2.228712972e+02 -2.951956870e+02 -3.227937129e+02 1.10 -2.098822188e+02 -2.787488698e+02 -3.046039403e+02 1.12 -1.976672436e+02 -2.633585444e+02 -2.875182977e+02 1.14 -1.862231409e+02 -2.488626060e+02 -2.714916891e+02 1.16 -1.755164740e+02 -2.351603192e+02 -2.565086681e+02 1.18 -1.655239520e+02 -2.222252846e+02 -2.425645156e+02 1.20 -1.561451993e+02 -2.100866303e+02 -2.296927722e+02 1.22 -1.472091470e+02 -1.987719759e+02 -2.178675549e+02 1.24 -1.385428642e+02 -1.882852414e+02 -2.068959964e+02 1.26 -1.300114918e+02 -1.785568876e+02 -1.965893799e+02 1.28 -1.215733692e+02 -1.694794250e+02 -1.867751596e+02 1.30 -1.132574316e+02 -1.608949538e+02 -1.773622862e+02 1.32 -1.050948528e+02 -1.526898874e+02 -1.683370943e+02 1.34 -9.710276018e+01 -1.447795258e+02 -1.596772690e+02 1.36 -8.931369877e+01 -1.370878329e+02 -1.513538572e+02 1.38 -8.175902133e+01 -1.295690203e+02 -1.433499192e+02 1.40 -7.445291080e+01 -1.222006870e+02 -1.356396735e+02 1.42 -6.738430340e+01 -1.149413380e+02 -1.281930271e+02 1.44 -6.055318941e+01 -1.077421802e+02 -1.209681526e+02 1.46 -5.396690523e+01 -1.005627846e+02 -1.138782197e+02 1.48 -4.763353976e+01 -9.337804427e+01 -1.068789813e+02 1.50 -4.155246623e+01 -8.618169382e+01 -9.996518846e+01 1.52 -3.572264399e+01 -7.899203122e+01 -9.313085470e+01 1.54 -3.015991458e+01 -7.184212098e+01 -8.637313379e+01 1.56 -2.488841202e+01 -6.477927040e+01 -7.970364978e+01 1.58 -1.993213278e+01 -5.786112267e+01 -7.314565709e+01 1.60 -1.530297728e+01 -5.114462384e+01 -6.672921830e+01 1.62 -1.098909126e+01 -4.467771648e+01 -6.046930851e+01 1.64 -7.398792259e+00 -3.851034429e+01 -5.437132066e+01 1.66 -4.819944556e+00 -3.270051477e+01 -4.844507419e+01 1.68 -3.122784797e+00 -2.728265519e+01 -4.270502911e+01 1.70 -2.080576445e+00 -2.225613403e+01 -3.716894920e+01 1.72 -1.507809969e+00 -1.761502966e+01 -3.185263604e+01 1.74 -1.258907545e+00 -1.335178009e+01 -2.677286684e+01 1.76 -1.227445650e+00 -9.480388447e+00 -2.196226755e+01 1.78 -1.334534873e+00 -6.459599779e+00 -1.745089748e+01 1.80 -1.520132718e+00 -4.360905286e+00 -1.325665129e+01 1.82 -1.741988827e+00 -2.944886633e+00 -9.403678471e+00 1.84 -1.973595885e+00 -2.030895755e+00 -6.358708582e+00 1.86 -2.198557589e+00 -1.482556576e+00 -4.239450192e+00 1.88 -2.408874243e+00 -1.197503110e+00 -2.805627931e+00 1.90 -2.605275668e+00 -1.098352258e+00 -1.872703830e+00 1.92 -2.790815689e+00 -1.127168901e+00 -1.302371430e+00 1.94 -2.966261238e+00 -1.243576317e+00 -9.927420518e-01 1.96 -3.129867418e+00 -1.418013440e+00 -8.692771437e-01 1.98 -3.279036650e+00 -1.626713933e+00 -8.758392064e-01 2.00 -3.413895195e+00 -1.852510274e+00 -9.719387504e-01 2.02 -3.536116916e+00 -2.083215087e+00 -1.129388008e+00 2.04 -3.647195151e+00 -2.311044057e+00 -1.329052231e+00 2.06 -3.747681110e+00 -2.531604115e+00 -1.557237835e+00 2.08 -3.837552719e+00 -2.742050448e+00 -1.801834210e+00 2.10 -3.916932068e+00 -2.940827366e+00 -2.050313006e+00 2.12 -3.986290995e+00 -3.128664645e+00 -2.293127047e+00 2.14 -4.046705456e+00 -3.305739174e+00 -2.525484523e+00 2.16 -4.098870825e+00 -3.471128412e+00 -2.747038705e+00 2.18 -4.142966476e+00 -3.623391896e+00 -2.957984643e+00 2.20 -4.178478093e+00 -3.759557861e+00 -3.157747362e+00 2.22 -4.204813807e+00 -3.877233975e+00 -3.344833991e+00 2.24 -4.221597454e+00 -3.976499763e+00 -3.518771874e+00 2.26 -4.227868098e+00 -4.058349451e+00 -3.677886855e+00 2.28 -4.223363722e+00 -4.124121843e+00 -3.820340829e+00 2.30 -4.208862929e+00 -4.175588046e+00 -3.944999550e+00 2.32 -4.185315273e+00 -4.215099967e+00 -4.051365733e+00 2.34 -4.153746174e+00 -4.244675935e+00 -4.139707388e+00 2.36 -4.115227495e+00 -4.265929180e+00 -4.211076246e+00 2.38 -4.070728951e+00 -4.280118787e+00 -4.267259489e+00 2.40 -4.020968969e+00 -4.287869688e+00 -4.310331509e+00 2.42 -3.966185090e+00 -4.289387779e+00 -4.342167975e+00 2.44 -3.906703091e+00 -4.284733602e+00 -4.364587621e+00 2.46 -3.843016345e+00 -4.274325842e+00 -4.379102576e+00 2.48 -3.775634431e+00 -4.259238316e+00 -4.386247653e+00 2.50 -3.705283500e+00 -4.240726704e+00 -4.386442412e+00 2.52 -3.632600681e+00 -4.219051381e+00 -4.379484107e+00 2.54 -3.558084764e+00 -4.193791584e+00 -4.364992707e+00 2.56 -3.482220093e+00 -4.164423648e+00 -4.343109939e+00 2.58 -3.405230972e+00 -4.130511392e+00 -4.314443623e+00 2.60 -3.327422453e+00 -4.091946092e+00 -4.279953486e+00 2.62 -3.249200738e+00 -4.048777023e+00 -4.240606122e+00 2.64 -3.170940614e+00 -4.001154595e+00 -4.197058486e+00 2.66 -3.092610291e+00 -3.949337832e+00 -4.150062630e+00 2.68 -3.013295718e+00 -3.893514314e+00 -4.100483771e+00 2.70 -2.932169167e+00 -3.833883770e+00 -4.049216344e+00 2.72 -2.848609566e+00 -3.770718813e+00 -3.997047596e+00 2.74 -2.762129933e+00 -3.704313356e+00 -3.944500143e+00 2.76 -2.672221395e+00 -3.634979224e+00 -3.891664055e+00 2.78 -2.578382678e+00 -3.563225927e+00 -3.838072498e+00 2.80 -2.480466505e+00 -3.489877516e+00 -3.783277392e+00 2.82 -2.378664174e+00 -3.415828114e+00 -3.726870013e+00 2.84 -2.273588755e+00 -3.341846211e+00 -3.668513477e+00 2.86 -2.166412801e+00 -3.268390402e+00 -3.608020171e+00 2.88 -2.058872120e+00 -3.195378044e+00 -3.545355229e+00 2.90 -1.952648633e+00 -3.122365653e+00 -3.480605228e+00 2.92 -1.849008194e+00 -3.049121853e+00 -3.413903201e+00 2.94 -1.748674657e+00 -2.974727201e+00 -3.345257844e+00 2.96 -1.651915271e+00 -2.898064247e+00 -3.274669131e+00 2.98 -1.558865934e+00 -2.818375636e+00 -3.202234761e+00 3.00 -1.469618643e+00 -2.735290058e+00 -3.128135153e+00 3.02 -1.384166819e+00 -2.648780790e+00 -3.052214223e+00 3.04 -1.302479714e+00 -2.559089452e+00 -2.973885739e+00 3.06 -1.224531183e+00 -2.466452065e+00 -2.892783004e+00 3.08 -1.150310845e+00 -2.370950330e+00 -2.808698539e+00 3.10 -1.079885766e+00 -2.272742334e+00 -2.721437189e+00 3.12 -1.013317564e+00 -2.172140352e+00 -2.630968225e+00 3.14 -9.505089415e-01 -2.069934030e+00 -2.537331751e+00 3.16 -8.913237521e-01 -1.967462298e+00 -2.440534264e+00 3.18 -8.356844996e-01 -1.865958695e+00 -2.340548252e+00 3.20 -7.835039363e-01 -1.766356511e+00 -2.237405891e+00 3.22 -7.347018350e-01 -1.669342217e+00 -2.131511969e+00 3.24 -6.891909208e-01 -1.575467914e+00 -2.024089995e+00 3.26 -6.468146994e-01 -1.485178440e+00 -1.916402989e+00 3.28 -6.073841988e-01 -1.398828344e+00 -1.809566579e+00 3.30 -5.707045543e-01 -1.316679872e+00 -1.704593661e+00 3.32 -5.365789365e-01 -1.238885240e+00 -1.602409299e+00 3.34 -5.048106300e-01 -1.165462964e+00 -1.503848590e+00 3.36 -4.752039366e-01 -1.096313042e+00 -1.409642836e+00 3.38 -4.475563325e-01 -1.031216151e+00 -1.320246552e+00 3.40 -4.216583752e-01 -9.698825761e-01 -1.235788653e+00 3.42 -3.973041334e-01 -9.121031158e-01 -1.156292077e+00 3.44 -3.743186480e-01 -8.576606916e-01 -1.081710032e+00 3.46 -3.525894406e-01 -8.063403254e-01 -1.011940394e+00 3.48 -3.320439440e-01 -7.579553450e-01 -9.468382499e-01 3.50 -3.126172780e-01 -7.123582885e-01 -8.862262718e-01 3.52 -2.942450404e-01 -6.694405287e-01 -8.299031197e-01 3.54 -2.768635116e-01 -6.291253899e-01 -7.776511599e-01 3.56 -2.604098944e-01 -5.913571608e-01 -7.292421528e-01 3.58 -2.448222230e-01 -5.560405105e-01 -6.844427865e-01 3.60 -2.300395543e-01 -5.229986402e-01 -6.430187750e-01 3.62 -2.160020012e-01 -4.920486787e-01 -6.047389955e-01 3.64 -2.026507605e-01 -4.630178773e-01 -5.693758982e-01 3.66 -1.899280001e-01 -4.357772100e-01 -5.367010358e-01 3.68 -1.777768817e-01 -4.102156230e-01 -5.064972308e-01 3.70 -1.661418583e-01 -3.862265752e-01 -4.785653063e-01 3.72 -1.549682003e-01 -3.637079838e-01 -4.527295058e-01 3.74 -1.442020813e-01 -3.425625962e-01 -4.288356311e-01 3.76 -1.338014656e-01 -3.226976897e-01 -4.067497593e-01 3.78 -1.237709448e-01 -3.040252783e-01 -3.863555643e-01 3.80 -1.141285105e-01 -2.864617169e-01 -3.675481974e-01 3.82 -1.048931634e-01 -2.699277550e-01 -3.502251661e-01 3.84 -9.608479998e-02 -2.543482994e-01 -3.342751258e-01 3.86 -8.772438724e-02 -2.396547290e-01 -3.195720834e-01 3.88 -7.983484502e-02 -2.258020458e-01 -3.060004466e-01 3.90 -7.242952885e-02 -2.127562871e-01 -2.934316596e-01 3.92 -6.548938183e-02 -2.004836282e-01 -2.817220947e-01 3.94 -5.898904857e-02 -1.889495051e-01 -2.707639424e-01 3.96 -5.290374873e-02 -1.781184310e-01 -2.604556878e-01 3.98 -4.720094003e-02 -1.679552121e-01 -2.506977900e-01 4.00 -4.178428200e-02 -1.584248166e-01 -2.413996397e-01 4.02 -3.657311086e-02 -1.494926719e-01 -2.324840347e-01 4.04 -3.151855955e-02 -1.411243670e-01 -2.238878315e-01 4.06 -2.659676600e-02 -1.332858072e-01 -2.155609812e-01 4.08 -2.180049756e-02 -1.259431079e-01 -2.074640998e-01 4.10 -1.713348882e-02 -1.190627036e-01 -1.995653465e-01 4.12 -1.260661320e-02 -1.126108911e-01 -1.918328580e-01 4.14 -8.234356550e-03 -1.065393018e-01 -1.842065380e-01 4.16 -4.032616095e-03 -1.007755931e-01 -1.766132637e-01 4.18 -1.743563591e-05 -9.524548082e-02 -1.689798837e-01 4.20 3.794294943e-03 -8.988218076e-02 -1.612444465e-01 4.22 7.378471095e-03 -8.466005587e-02 -1.534062503e-01 4.24 1.070777456e-02 -7.956758911e-02 -1.454851838e-01 4.26 1.375361986e-02 -7.459081823e-02 -1.375012060e-01 4.28 1.650160165e-02 -6.971707188e-02 -1.294742825e-01 4.30 1.894694350e-02 -6.493508548e-02 -1.214244053e-01 4.32 2.107840336e-02 -6.023454316e-02 -1.133716981e-01 4.34 2.287842159e-02 -5.560696311e-02 -1.053363354e-01 4.36 2.432426222e-02 -5.102616422e-02 -9.733858153e-02 4.38 2.539159719e-02 -4.642761322e-02 -8.939881566e-02 4.40 2.605970646e-02 -4.176172807e-02 -8.153756795e-02 4.42 2.631762579e-02 -3.699703319e-02 -7.377544710e-02 4.44 2.617110951e-02 -3.211819792e-02 -6.613547946e-02 4.46 2.564805605e-02 -2.712427771e-02 -5.859395948e-02 4.48 2.480147081e-02 -2.202741903e-02 -5.109386778e-02 4.50 2.370904080e-02 -1.685174378e-02 -4.360800675e-02 4.52 2.246423944e-02 -1.163268804e-02 -3.613599598e-02 4.54 2.113842282e-02 -6.416566884e-03 -2.869933428e-02 4.56 1.979364034e-02 -1.256695286e-03 -2.133475830e-02 4.58 1.849094660e-02 3.786975074e-03 -1.409000507e-02 4.60 1.728381258e-02 8.648856063e-03 -7.020488926e-03 4.62 1.621337784e-02 1.325976639e-02 -1.860132749e-04 4.64 1.530555988e-02 1.755005988e-02 6.351800065e-03 4.66 1.456989944e-02 2.145402666e-02 1.253158256e-02 4.68 1.399832165e-02 2.491321057e-02 1.829383554e-02 4.70 1.356623544e-02 2.788114634e-02 2.358213974e-02 4.72 1.323592447e-02 3.032734470e-02 2.834411067e-02 4.74 1.295871757e-02 3.224004352e-02 3.253204080e-02 4.76 1.268480158e-02 3.362755279e-02 3.610413725e-02 4.78 1.238469786e-02 3.453360383e-02 3.904956626e-02 4.80 1.203478190e-02 3.502283860e-02 4.138840582e-02 4.82 1.161273561e-02 3.514235302e-02 4.314663959e-02 4.84 1.110088530e-02 3.494049239e-02 4.435476924e-02 4.86 1.048974259e-02 3.446741819e-02 4.504772880e-02 4.88 9.780667953e-03 3.377098919e-02 4.526392091e-02 4.90 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