# 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 = Ni3Ti # 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 -2.210070499e+02 nan nan 0.92 -2.078278902e+02 nan nan 0.94 -1.951970564e+02 nan nan 0.96 -1.830754290e+02 nan nan 0.98 -1.716752351e+02 nan nan 1.00 -1.611547588e+02 nan nan 1.02 -1.515985359e+02 -1.964124987e+02 -2.090317107e+02 1.04 -1.431154171e+02 -1.855027740e+02 -1.977822671e+02 1.06 -1.356524513e+02 -1.757359612e+02 -1.877759060e+02 1.08 -1.292381542e+02 -1.669435798e+02 -1.790913175e+02 1.10 -1.239689304e+02 -1.590926019e+02 -1.715594414e+02 1.12 -1.196418209e+02 -1.520697131e+02 -1.649430621e+02 1.14 -1.159243210e+02 -1.456830112e+02 -1.589949129e+02 1.16 -1.126440076e+02 -1.398664122e+02 -1.534449282e+02 1.18 -1.097158789e+02 -1.345144199e+02 -1.482398084e+02 1.20 -1.069304281e+02 -1.293970529e+02 -1.434213449e+02 1.22 -1.040767252e+02 -1.244708314e+02 -1.389051779e+02 1.24 -1.010287991e+02 -1.198727821e+02 -1.345766459e+02 1.26 -9.772472042e+01 -1.155787112e+02 -1.304307978e+02 1.28 -9.413581476e+01 -1.114020521e+02 -1.263753632e+02 1.30 -9.025610759e+01 -1.072887983e+02 -1.222289133e+02 1.32 -8.614633889e+01 -1.033701282e+02 -1.179271725e+02 1.34 -8.182577265e+01 -9.970183832e+01 -1.134980496e+02 1.36 -7.726188231e+01 -9.617616689e+01 -1.088811008e+02 1.38 -7.245033124e+01 -9.267882480e+01 -1.040025303e+02 1.40 -6.746432046e+01 -8.919548181e+01 -9.889495106e+01 1.42 -6.240475993e+01 -8.577734223e+01 -9.368279567e+01 1.44 -5.733101728e+01 -8.244989610e+01 -8.845845291e+01 1.46 -5.227418829e+01 -7.913876769e+01 -8.322916388e+01 1.48 -4.728987807e+01 -7.571398499e+01 -7.802757436e+01 1.50 -4.246026138e+01 -7.207053210e+01 -7.296935244e+01 1.52 -3.785024641e+01 -6.818043289e+01 -6.818312742e+01 1.54 -3.348709343e+01 -6.410674525e+01 -6.370576435e+01 1.56 -2.937411564e+01 -5.996354281e+01 -5.948386822e+01 1.58 -2.553194802e+01 -5.587277548e+01 -5.545794555e+01 1.60 -2.199879697e+01 -5.192383519e+01 -5.162987947e+01 1.62 -1.879591634e+01 -4.813774198e+01 -4.804604126e+01 1.64 -1.591428972e+01 -4.446962438e+01 -4.474320088e+01 1.66 -1.332011975e+01 -4.086743012e+01 -4.170836470e+01 1.68 -1.098047734e+01 -3.730253999e+01 -3.888931749e+01 1.70 -8.881976116e+00 -3.378579175e+01 -3.622242815e+01 1.72 -7.019913520e+00 -3.034855962e+01 -3.365423951e+01 1.74 -5.382906439e+00 -2.702003961e+01 -3.115384590e+01 1.76 -4.021890114e+00 -2.383919212e+01 -2.872702926e+01 1.78 -3.183380285e+00 -2.084466572e+01 -2.640974699e+01 1.80 -2.741477052e+00 -1.806770294e+01 -2.424034886e+01 1.82 -2.558533247e+00 -1.553190363e+01 -2.224631795e+01 1.84 -2.544474220e+00 -1.324252041e+01 -2.042747655e+01 1.86 -2.632310435e+00 -1.117816530e+01 -1.874994214e+01 1.88 -2.774971663e+00 -9.298101808e+00 -1.716259674e+01 1.90 -2.941344735e+00 -7.593059348e+00 -1.561685462e+01 1.92 -3.110940995e+00 -6.104526056e+00 -1.407068015e+01 1.94 -3.271950169e+00 -4.775528030e+00 -1.246514932e+01 1.96 -3.418804315e+00 -3.662770174e+00 -1.081471593e+01 1.98 -3.549309262e+00 -2.869280845e+00 -9.141320739e+00 2.00 -3.664053024e+00 -2.335168980e+00 -7.475164299e+00 2.02 -3.763478637e+00 -2.012632844e+00 -6.087271829e+00 2.04 -3.846587949e+00 -1.861042853e+00 -5.085134865e+00 2.06 -3.912850050e+00 -1.843335416e+00 -4.405347338e+00 2.08 -3.961716091e+00 -1.927423455e+00 -3.979287181e+00 2.10 -3.992635456e+00 -2.085858193e+00 -3.739048795e+00 2.12 -4.005589389e+00 -2.295165504e+00 -3.627733785e+00 2.14 -4.005680873e+00 -2.534884510e+00 -3.603103165e+00 2.16 -4.002359090e+00 -2.786788452e+00 -3.634957786e+00 2.18 -4.004022639e+00 -3.035089912e+00 -3.701848741e+00 2.20 -4.017241282e+00 -3.264823911e+00 -3.788004031e+00 2.22 -4.041918876e+00 -3.465472624e+00 -3.880842066e+00 2.24 -4.074947579e+00 -3.632497953e+00 -3.971476544e+00 2.26 -4.112488064e+00 -3.766565808e+00 -4.052984696e+00 2.28 -4.150265873e+00 -3.871981065e+00 -4.119690048e+00 2.30 -4.183525735e+00 -3.952530593e+00 -4.166704749e+00 2.32 -4.207512972e+00 -4.014879813e+00 -4.189869654e+00 2.34 -4.219722096e+00 -4.064588962e+00 -4.189445545e+00 2.36 -4.221026871e+00 -4.105396118e+00 -4.176912219e+00 2.38 -4.212802083e+00 -4.141315364e+00 -4.164852499e+00 2.40 -4.196357694e+00 -4.175909980e+00 -4.162674830e+00 2.42 -4.172599417e+00 -4.209160487e+00 -4.170017229e+00 2.44 -4.142413956e+00 -4.239277823e+00 -4.183206762e+00 2.46 -4.106662869e+00 -4.264815224e+00 -4.199219503e+00 2.48 -4.066089644e+00 -4.284951586e+00 -4.215433179e+00 2.50 -4.021549706e+00 -4.299176225e+00 -4.230556884e+00 2.52 -3.973765383e+00 -4.306629566e+00 -4.243892925e+00 2.54 -3.923443412e+00 -4.307204239e+00 -4.254268860e+00 2.56 -3.871327475e+00 -4.301342542e+00 -4.260763789e+00 2.58 -3.817887679e+00 -4.289573706e+00 -4.263001022e+00 2.60 -3.763585668e+00 -4.272538691e+00 -4.261376322e+00 2.62 -3.708581137e+00 -4.250816335e+00 -4.256242709e+00 2.64 -3.652701592e+00 -4.224796599e+00 -4.247175633e+00 2.66 -3.595742310e+00 -4.194700581e+00 -4.233456955e+00 2.68 -3.537476520e+00 -4.160510578e+00 -4.214874189e+00 2.70 -3.477720546e+00 -4.122405693e+00 -4.192052159e+00 2.72 -3.416344870e+00 -4.080725314e+00 -4.165739770e+00 2.74 -3.353341622e+00 -4.035749791e+00 -4.136675560e+00 2.76 -3.288601170e+00 -3.987662894e+00 -4.105304262e+00 2.78 -3.221901097e+00 -3.936847953e+00 -4.071563015e+00 2.80 -3.153188790e+00 -3.883904972e+00 -4.035336753e+00 2.82 -3.082506751e+00 -3.829378962e+00 -3.996524472e+00 2.84 -3.009863650e+00 -3.773807017e+00 -3.955156289e+00 2.86 -2.935435757e+00 -3.717465312e+00 -3.911425398e+00 2.88 -2.859525129e+00 -3.660205958e+00 -3.865648198e+00 2.90 -2.782380980e+00 -3.601666779e+00 -3.818190306e+00 2.92 -2.704118907e+00 -3.541752232e+00 -3.769423097e+00 2.94 -2.624650198e+00 -3.480242802e+00 -3.719447188e+00 2.96 -2.543728702e+00 -3.416926504e+00 -3.667853645e+00 2.98 -2.461244729e+00 -3.351818709e+00 -3.614265930e+00 3.00 -2.377276430e+00 -3.285181048e+00 -3.558509574e+00 3.02 -2.291959285e+00 -3.217476478e+00 -3.500581630e+00 3.04 -2.205423962e+00 -3.149293710e+00 -3.440609956e+00 3.06 -2.117835066e+00 -3.081065524e+00 -3.378978234e+00 3.08 -2.029396144e+00 -3.012785052e+00 -3.316191237e+00 3.10 -1.940466380e+00 -2.944180378e+00 -3.252712694e+00 3.12 -1.851736558e+00 -2.874733305e+00 -3.189083397e+00 3.14 -1.763819811e+00 -2.803962631e+00 -3.125783924e+00 3.16 -1.677226057e+00 -2.731485885e+00 -3.063047167e+00 3.18 -1.592432535e+00 -2.657054910e+00 -3.000476364e+00 3.20 -1.509832427e+00 -2.580568772e+00 -2.937245973e+00 3.22 -1.429725093e+00 -2.501959896e+00 -2.872734824e+00 3.24 -1.352325692e+00 -2.421224687e+00 -2.806452550e+00 3.26 -1.277733282e+00 -2.338505829e+00 -2.737994239e+00 3.28 -1.206009080e+00 -2.254111898e+00 -2.667121303e+00 3.30 -1.137213357e+00 -2.168706191e+00 -2.593793206e+00 3.32 -1.071407325e+00 -2.083154644e+00 -2.518162246e+00 3.34 -1.008594947e+00 -1.998183939e+00 -2.440569480e+00 3.36 -9.487326777e-01 -1.914309267e+00 -2.361485936e+00 3.38 -8.917580043e-01 -1.831808145e+00 -2.281276872e+00 3.40 -8.375772743e-01 -1.750868492e+00 -2.200110078e+00 3.42 -7.860713591e-01 -1.671683231e+00 -2.118139033e+00 3.44 -7.371249469e-01 -1.594338985e+00 -2.035571113e+00 3.46 -6.906625726e-01 -1.518869411e+00 -1.952880549e+00 3.48 -6.466389300e-01 -1.445316499e+00 -1.870568387e+00 3.50 -6.050033569e-01 -1.373774781e+00 -1.789060295e+00 3.52 -5.656919778e-01 -1.304383286e+00 -1.708706763e+00 3.54 -5.286287248e-01 -1.237297687e+00 -1.629769875e+00 3.56 -4.937268235e-01 -1.172684365e+00 -1.552463910e+00 3.58 -4.608897685e-01 -1.110664672e+00 -1.476996784e+00 3.60 -4.300269352e-01 -1.051262391e+00 -1.403543072e+00 3.62 -4.010694430e-01 -9.944687870e-01 -1.332246275e+00 3.64 -3.739458117e-01 -9.402618015e-01 -1.263225892e+00 3.66 -3.485791575e-01 -8.886412235e-01 -1.196584653e+00 3.68 -3.248883352e-01 -8.396052191e-01 -1.132418536e+00 3.70 -3.027892807e-01 -7.931392933e-01 -1.070809907e+00 3.72 -2.821953055e-01 -7.491932994e-01 -1.011805442e+00 3.74 -2.630183401e-01 -7.076652543e-01 -9.554176673e-01 3.76 -2.451779178e-01 -6.684440827e-01 -9.016724540e-01 3.78 -2.286272499e-01 -6.314171896e-01 -8.506151991e-01 3.80 -2.133301568e-01 -5.964707946e-01 -8.023003261e-01 3.82 -1.992520685e-01 -5.634904976e-01 -7.567723621e-01 3.84 -1.863444305e-01 -5.323616040e-01 -7.140414453e-01 3.86 -1.745462523e-01 -5.029728275e-01 -6.740649441e-01 3.88 -1.638050193e-01 -4.752450433e-01 -6.367778067e-01 3.90 -1.540650962e-01 -4.491144550e-01 -6.020597398e-01 3.92 -1.452443701e-01 -4.245159962e-01 -5.697266266e-01 3.94 -1.372598421e-01 -4.013821323e-01 -5.395839784e-01 3.96 -1.300336012e-01 -3.796427121e-01 -5.114201284e-01 3.98 -1.234922862e-01 -3.592256832e-01 -4.850188774e-01 4.00 -1.175666252e-01 -3.400568123e-01 -4.601777010e-01 4.02 -1.121909408e-01 -3.220655051e-01 -4.367271164e-01 4.04 -1.073026924e-01 -3.051934993e-01 -4.145477522e-01 4.06 -1.028419138e-01 -2.893833186e-01 -3.935509441e-01 4.08 -9.874985167e-02 -2.745807498e-01 -3.736696956e-01 4.10 -9.496932043e-02 -2.607366205e-01 -3.548522761e-01 4.12 -9.144538518e-02 -2.478000113e-01 -3.370512042e-01 4.14 -8.812485360e-02 -2.357049111e-01 -3.201922193e-01 4.16 -8.495696274e-02 -2.243622691e-01 -3.041852374e-01 4.18 -8.189360005e-02 -2.136797786e-01 -2.889379505e-01 4.20 -7.889309232e-02 -2.035703473e-01 -2.743661064e-01 4.22 -7.593998943e-02 -1.939810657e-01 -2.604365724e-01 4.24 -7.303365813e-02 -1.848703098e-01 -2.471333126e-01 4.26 -7.017980033e-02 -1.761962910e-01 -2.344401001e-01 4.28 -6.737695201e-02 -1.679149928e-01 -2.223368230e-01 4.30 -6.462044119e-02 -1.599722902e-01 -2.107867870e-01 4.32 -6.191542401e-02 -1.523139048e-01 -1.997522736e-01 4.34 -5.927654722e-02 -1.448890459e-01 -1.891997515e-01 4.36 -5.672595721e-02 -1.376579893e-01 -1.790995165e-01 4.38 -5.428927865e-02 -1.305932462e-01 -1.694258135e-01 4.40 -5.198977928e-02 -1.236716807e-01 -1.601564970e-01 4.42 -4.984167271e-02 -1.168745135e-01 -1.512728164e-01 4.44 -4.784256012e-02 -1.101879409e-01 -1.427591967e-01 4.46 -4.596801219e-02 -1.036054667e-01 -1.346032116e-01 4.48 -4.416843931e-02 -9.711553631e-02 -1.267947990e-01 4.50 -4.237930500e-02 -9.072067484e-02 -1.193265972e-01 4.52 -4.053549669e-02 -8.444012776e-02 -1.121933339e-01 4.54 -3.859556005e-02 -7.829850681e-02 -1.053913511e-01 4.56 -3.652806424e-02 -7.232686913e-02 -9.891775110e-02 4.58 -3.430314929e-02 -6.656298767e-02 -9.277067142e-02 4.60 -3.189951961e-02 -6.105024873e-02 -8.694946180e-02 4.62 -2.930915968e-02 -5.583639701e-02 -8.145425204e-02 4.64 -2.654069448e-02 -5.097138278e-02 -7.628582086e-02 4.66 -2.361993432e-02 -4.650379974e-02 -7.144523282e-02 4.68 -2.058122147e-02 -4.247680520e-02 -6.693382756e-02 4.70 -1.746958713e-02 -3.892522130e-02 -6.275633894e-02 4.72 -1.434598790e-02 -3.587609682e-02 -5.892834137e-02 4.74 -1.128513647e-02 -3.333898695e-02 -5.546707293e-02 4.76 -8.364802616e-03 -3.129567780e-02 -5.238846886e-02 4.78 -5.643624043e-03 -2.968888406e-02 -4.968462720e-02 4.80 -3.173948620e-03 -2.844030703e-02 -4.732376955e-02 4.82 -1.004693394e-03 -2.748730629e-02 -4.527236263e-02 4.84 8.239582614e-04 -2.676619608e-02 -4.349610146e-02 4.86 2.286248105e-03 -2.621306188e-02 -4.195955692e-02 4.88 3.375090402e-03 -2.576874145e-02 -4.062663236e-02 4.90 4.104748498e-03 -2.538145414e-02 -3.946023172e-02 4.92 4.510292808e-03 -2.500853978e-02 -3.842238159e-02 4.94 4.648541693e-03 -2.461683648e-02 -3.747456744e-02 4.96 4.578161197e-03 -2.418198853e-02 -3.657752352e-02 4.98 4.346386865e-03 -2.368735758e-02 -3.569173689e-02 5.00 4.002838706e-03 -2.312248206e-02 -3.477744548e-02 5.02 3.596286944e-03 -2.248332213e-02 -3.379779153e-02 5.04 3.170657161e-03 -2.177582176e-02 -3.272885599e-02 5.06 2.762106781e-03 -2.099582476e-02 -3.155130951e-02 5.08 2.397361600e-03 -2.013171067e-02 -3.024780943e-02 5.10 2.093432834e-03 -1.917322314e-02 -2.880317053e-02 5.12 1.857958636e-03 -1.811218553e-02 -2.720525389e-02 5.14 1.690472172e-03 -1.694324851e-02 -2.544610540e-02 5.16 1.583572240e-03 -1.566431465e-02 -2.352260043e-02 5.18 1.524698521e-03 -1.427758230e-02 -2.143802531e-02 5.20 1.497691476e-03 -1.279011490e-02 -1.920293566e-02 5.22 1.492011990e-03 -1.121248330e-02 -1.683313823e-02 5.24 1.505950165e-03 -9.556564659e-03 -1.434641791e-02 5.26 1.537247406e-03 -7.840672078e-03 -1.177020644e-02 5.28 1.582372418e-03 -6.090664636e-03 -9.143245026e-03 5.30 1.636573535e-03 -4.339475950e-03 -6.514877698e-03 5.32 1.694006601e-03 -2.626208562e-03 -3.943698839e-03 5.34 1.747984247e-03 -9.946542723e-04 -1.495340437e-03 5.36 1.791413463e-03 5.094739493e-04 7.616787595e-04 5.38 1.817328989e-03 1.841683533e-03 2.760661299e-03 5.40 1.819546879e-03 2.962573005e-03 4.442536482e-03 5.42 1.793353928e-03 3.841832951e-03 5.761862338e-03 5.44 1.736126160e-03 4.461772936e-03 6.692118789e-03 5.46 1.647827093e-03 4.819989636e-03 7.229776176e-03 5.48 1.531279405e-03 4.930622152e-03 7.395950467e-03 5.50 1.392148724e-03 4.826192179e-03 7.239362382e-03 5.52 1.238678759e-03 4.553545449e-03 6.830375557e-03 5.54 1.078990753e-03 4.160561556e-03 6.240864809e-03 5.56 9.177042115e-04 3.679697020e-03 5.519540484e-03 5.58 7.595357403e-04 3.144713116e-03 4.717051131e-03 5.60 6.093387408e-04 2.590301300e-03 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