# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2024--Mendelev-M-I--Ni-Al-Nb # implementation = 2024--Mendelev-M-I--Ni-Al-Nb--LAMMPS--ipr1 # NOTE: These values only provide a look at the purely pair interaction # of the potential and therefore exclude multi-body interactions. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2024-11-27 r Al Al Al Ni Nb Nb Al Nb Nb Ni Ni Ni 0.02 4.000000000e+13 4.000000000e+13 4.000000000e+13 4.000000000e+13 4.000000000e+13 4.000000000e+13 0.04 1.500000000e+13 1.500000000e+13 1.500000000e+13 1.500000000e+13 1.500000000e+13 1.500000000e+13 0.06 6.666666669e+12 6.666666669e+12 6.666666669e+12 6.666666669e+12 6.666666669e+12 6.666666669e+12 0.08 2.500000002e+12 2.500000002e+12 2.500000002e+12 2.500000002e+12 2.500000002e+12 2.500000002e+12 0.10 1.354723682e+04 2.525691821e+04 9.459175342e+04 3.433314624e+04 6.792922778e+04 4.911159106e+04 0.12 9.376499019e+03 1.838607716e+04 7.094441270e+04 2.537724336e+04 5.082419793e+04 3.655592467e+04 0.14 7.258677102e+03 1.407770947e+04 5.317439309e+04 1.929506191e+04 3.831181415e+04 2.772679479e+04 0.16 5.758593668e+03 1.105058273e+04 4.089224475e+04 1.504392186e+04 2.962444136e+04 2.156741642e+04 0.18 4.655968051e+03 8.843455393e+03 3.208551174e+04 1.196074802e+04 2.336654281e+04 1.710892959e+04 0.20 3.821912846e+03 7.187569158e+03 2.558934540e+04 9.660066346e+03 1.872898021e+04 1.378853602e+04 0.22 3.176458143e+03 5.916753808e+03 2.068806791e+04 7.904026212e+03 1.521374583e+04 1.125922001e+04 0.24 2.667608571e+03 4.923307045e+03 1.692092154e+04 6.538772963e+03 1.249957255e+04 9.296679772e+03 0.26 2.260241164e+03 4.134698859e+03 1.397997327e+04 5.460918768e+03 1.037124292e+04 7.750313485e+03 0.28 1.929865989e+03 3.500520679e+03 1.165307888e+04 4.598783990e+03 8.680081023e+03 6.515807878e+03 0.30 1.658945893e+03 2.984805037e+03 9.790372440e+03 3.901366735e+03 7.320733929e+03 5.519023716e+03 0.32 1.434635152e+03 2.561313488e+03 8.283730651e+03 3.331578387e+03 6.216938391e+03 4.706114360e+03 0.34 1.247340325e+03 2.210540462e+03 7.053733714e+03 2.861943876e+03 5.312478118e+03 4.037245226e+03 0.36 1.089776011e+03 1.917748333e+03 6.041133068e+03 2.471783114e+03 4.565260998e+03 3.482477454e+03 0.38 9.563285358e+02 1.671643526e+03 5.201122703e+03 2.145313506e+03 3.943337069e+03 3.018997568e+03 0.40 8.426169164e+02 1.463463951e+03 4.499406707e+03 1.870342665e+03 3.422160205e+03 2.629209656e+03 0.42 7.451835617e+02 1.286336855e+03 3.909447454e+03 1.637349388e+03 2.982667785e+03 2.299394952e+03 0.44 6.612722806e+02 1.134818936e+03 3.410507328e+03 1.438826030e+03 2.609910707e+03 2.018753279e+03 0.46 5.886662962e+02 1.004561322e+03 2.986234320e+03 1.268800532e+03 2.292061126e+03 1.778706944e+03 0.48 5.255682815e+02 8.920618301e+02 2.623626869e+03 1.122484178e+03 2.019684070e+03 1.572388393e+03 0.50 4.705103268e+02 7.944795836e+02 2.312267238e+03 9.960087657e+02 1.785196310e+03 1.394258389e+03 0.52 4.222855551e+02 7.094946938e+02 2.043747641e+03 8.862283196e+02 1.582459968e+03 1.239818309e+03 0.54 3.798956130e+02 6.352009696e+02 1.811236440e+03 7.905679797e+02 1.406474269e+03 1.105391186e+03 0.56 3.425099646e+02 5.700231031e+02 1.609147268e+03 7.069077881e+02 1.253139650e+03 9.879535533e+02 0.58 3.094340511e+02 5.126521558e+02 1.432884560e+03 6.334925649e+02 1.119075784e+03 8.850052186e+02 0.60 2.800841814e+02 4.619949008e+02 1.278646320e+03 5.688614808e+02 1.001480063e+03 7.944676587e+02 0.62 2.539675818e+02 4.171338644e+02 1.143270154e+03 5.117926284e+02 8.980167414e+02 7.146041777e+02 0.64 2.306664368e+02 3.772955625e+02 1.024112251e+03 4.612591086e+02 8.067294668e+02 6.439567344e+02 0.66 2.098250414e+02 3.418250837e+02 9.189516620e+02 4.163940257e+02 7.259716797e+02 5.812956460e+02 0.68 1.911393973e+02 3.101656352e+02 8.259141095e+02 3.764624206e+02 6.543511795e+02 5.255793163e+02 0.70 1.743487496e+02 2.818419858e+02 7.434110009e+02 3.408386448e+02 5.906857527e+02 4.759218137e+02 0.72 1.592286619e+02 2.564469973e+02 6.700903357e+02 3.089880254e+02 5.339674207e+02 4.315666313e+02 0.74 1.455853151e+02 2.336306177e+02 6.047969775e+02 2.804519341e+02 4.833336301e+02 3.918653457e+02 0.76 1.332507967e+02 2.130908532e+02 5.465403390e+02 2.548355720e+02 4.380436796e+02 3.562601758e+02 0.78 1.220791938e+02 1.945663213e+02 4.944679687e+02 2.317979299e+02 3.974593091e+02 3.242696664e+02 0.80 1.119433387e+02 1.778300771e+02 4.478438579e+02 2.110435028e+02 3.610287263e+02 2.954768829e+02 0.82 1.027320890e+02 1.626844822e+02 4.060305444e+02 1.923154226e+02 3.282734055e+02 2.695196372e+02 0.84 9.434804430e+01 1.489569207e+02 3.684742824e+02 1.753897438e+02 2.987771336e+02 2.460823621e+02 0.86 8.670562465e+01 1.364962110e+02 3.346927012e+02 1.600706710e+02 2.721768811e+02 2.248893297e+02 0.88 7.972944676e+01 1.251695901e+02 3.042644941e+02 1.461865577e+02 2.481551660e+02 2.056989701e+02 0.90 7.335294561e+01 1.148601721e+02 2.768207679e+02 1.335865388e+02 2.264336214e+02 1.882990944e+02 0.92 6.751720268e+01 1.054647973e+02 2.520377591e+02 1.221376890e+02 2.067675392e+02 1.725028637e+02 0.94 6.216994951e+01 9.689220659e+01 2.296306786e+02 1.117226146e+02 1.889412906e+02 1.581453765e+02 0.96 5.726471598e+01 8.906148741e+01 2.093484893e+02 1.022374075e+02 1.727644555e+02 1.450807695e+02 0.98 5.276010028e+01 8.190074588e+01 1.909694624e+02 9.358989908e+01 1.580685266e+02 1.331797463e+02 1.00 4.861914150e+01 7.534596754e+01 1.742973846e+02 8.569816812e+01 1.447040935e+02 1.223274607e+02 1.02 4.481405049e+01 6.928772157e+01 1.591672489e+02 7.849715355e+01 1.325066898e+02 1.123262798e+02 1.04 4.131901124e+01 6.364011662e+01 1.454317457e+02 7.192766239e+01 1.213378035e+02 1.030228137e+02 1.06 3.810543063e+01 5.838032387e+01 1.329508583e+02 6.592874787e+01 1.111066543e+02 9.437892547e+01 1.08 3.514764214e+01 5.348626283e+01 1.215997056e+02 6.044586152e+01 1.017308674e+02 8.635735448e+01 1.10 3.242257939e+01 4.893663909e+01 1.112667987e+02 5.543013068e+01 9.313566181e+01 7.892185664e+01 1.12 2.990948919e+01 4.471097041e+01 1.018525114e+02 5.083772316e+01 8.525312288e+01 7.203731663e+01 1.14 2.758967872e+01 4.078960468e+01 9.326773418e+01 4.662928762e+01 7.802154290e+01 6.566983779e+01 1.16 2.544629262e+01 3.715373059e+01 8.543269010e+01 4.276946020e+01 7.138482689e+01 5.978681173e+01 1.18 2.346411575e+01 3.378538170e+01 7.827589161e+01 3.922642958e+01 6.529195754e+01 5.435696968e+01 1.20 2.162939898e+01 3.066743473e+01 7.173322072e+01 3.597155593e+01 5.969651351e+01 4.935041729e+01 1.22 1.992970476e+01 2.778360277e+01 6.574711723e+01 3.297903258e+01 5.455623552e+01 4.473865466e+01 1.24 1.835377041e+01 2.511842401e+01 6.026586158e+01 3.022558408e+01 4.983263516e+01 4.049458342e+01 1.26 1.689138672e+01 2.265724668e+01 5.524294087e+01 2.769019849e+01 4.549064214e+01 3.659250234e+01 1.28 1.553329016e+01 2.038621077e+01 5.063648778e+01 2.535388989e+01 4.149828611e+01 3.300809303e+01 1.30 1.427106696e+01 1.829222698e+01 4.640878362e+01 2.319948749e+01 3.782640929e+01 2.971839729e+01 1.32 1.309706779e+01 1.636295353e+01 4.252581774e+01 2.121144819e+01 3.444840711e+01 2.670178713e+01 1.34 1.200433171e+01 1.458677108e+01 3.895689666e+01 1.937568982e+01 3.133999369e+01 2.393792902e+01 1.36 1.098651825e+01 1.295275641e+01 3.567429691e+01 1.767944271e+01 2.847899001e+01 2.140774323e+01 1.38 1.003784681e+01 1.145065500e+01 3.265295665e+01 1.611111723e+01 2.584513215e+01 1.909335931e+01 1.40 9.153042487e+00 1.007085293e+01 2.987020189e+01 1.466018506e+01 2.341989792e+01 1.697806876e+01 1.42 8.327287568e+00 8.804348393e+00 2.730550232e+01 1.331707247e+01 2.118634981e+01 1.504627548e+01 1.44 7.556178050e+00 7.642723111e+00 2.494025349e+01 1.207306608e+01 1.912899280e+01 1.328344486e+01 1.46 6.835684692e+00 6.578113727e+00 2.275758249e+01 1.092022897e+01 1.723364549e+01 1.167605206e+01 1.48 6.162118016e+00 5.603183546e+00 2.074217452e+01 9.851325420e+00 1.548732331e+01 1.021153017e+01 1.50 5.532096876e+00 4.711094673e+00 1.888011794e+01 8.859753616e+00 1.387813255e+01 8.878218419e+00 1.52 4.942520167e+00 3.895480724e+00 1.715876582e+01 7.939485195e+00 1.239517420e+01 7.665311200e+00 1.54 4.390541367e+00 3.150420228e+00 1.556661190e+01 7.085011058e+00 1.102845674e+01 6.562807966e+00 1.56 3.873545577e+00 2.470410798e+00 1.409317972e+01 6.291292656e+00 9.768816839e+00 5.561464404e+00 1.58 3.389128820e+00 1.850344160e+00 1.272892308e+01 5.553718208e+00 8.607847339e+00 4.652745082e+00 1.60 2.935079333e+00 1.285482100e+00 1.146513686e+01 4.868063304e+00 7.537831814e+00 3.828777744e+00 1.62 2.509360668e+00 7.714333550e-01 1.029387695e+01 4.230455418e+00 6.551685023e+00 3.082309392e+00 1.64 2.110096393e+00 3.041314939e-01 9.207888322e+00 3.637341973e+00 5.642898761e+00 2.406664250e+00 1.66 1.735556240e+00 -1.201861987e-01 8.200540374e+00 3.085461592e+00 4.805492557e+00 1.795703679e+00 1.68 1.384143544e+00 -5.049988312e-01 7.265768756e+00 2.571818081e+00 4.033968788e+00 1.243788082e+00 1.70 1.054383852e+00 -8.535210055e-01 6.398022997e+00 2.093656885e+00 3.323271789e+00 7.457408072e-01 1.72 7.449145681e-01 -1.168720918e+00 5.592219320e+00 1.648443794e+00 2.668750590e+00 2.968140510e-01 1.74 4.544755479e-01 -1.453337475e+00 4.843698094e+00 1.233845678e+00 2.066124934e+00 -1.073432717e-01 1.76 1.819005334e-01 -1.709896451e+00 4.148185440e+00 8.477130429e-01 1.511454293e+00 -4.707157229e-01 1.78 -7.389064290e-02 -1.940725703e+00 3.501758569e+00 4.880642183e-01 1.001109591e+00 -7.969496539e-01 1.80 -3.138991673e-01 -2.147969476e+00 2.900814450e+00 1.530710204e-01 5.317473879e-01 -1.089379695e+00 1.82 -5.390537300e-01 -2.333601841e+00 2.342041488e+00 -1.589542627e-01 1.002863088e-01 -1.351053486e+00 1.84 -7.502164483e-01 -2.499439272e+00 1.822393888e+00 -4.495706908e-01 -2.961144920e-01 -1.584754728e+00 1.86 -9.481882790e-01 -2.647152434e+00 1.339068440e+00 -7.202194158e-01 -6.600750137e-01 -1.793024616e+00 1.88 -1.133713970e+00 -2.778277181e+00 8.894834893e-01 -9.722334543e-01 -9.940124051e-01 -1.978181750e+00 1.90 -1.307486593e+00 -2.894224830e+00 4.712598584e-01 -1.206846583e+00 -1.300157426e+00 -2.142340591e+00 1.92 -1.470151694e+00 -2.996291730e+00 8.220353883e-02 -1.425201442e+00 -1.580569506e+00 -2.287428544e+00 1.94 -1.622311103e+00 -3.085668173e+00 -2.797100253e-01 -1.628356923e+00 -1.837150538e+00 -2.415201751e+00 1.96 -1.764526424e+00 -3.163446675e+00 -6.163502183e-01 -1.817294903e+00 -2.071657497e+00 -2.527259666e+00 1.98 -1.897322239e+00 -3.230629666e+00 -9.294442384e-01 -1.992926399e+00 -2.285714010e+00 -2.625058501e+00 2.00 -2.021189058e+00 -3.288136630e+00 -1.220588912e+00 -2.156097186e+00 -2.480820955e+00 -2.709923673e+00 2.02 -2.136586017e+00 -3.336810713e+00 -1.491261450e+00 -2.307592929e+00 -2.658366177e+00 -2.777628124e+00 2.04 -2.243943372e+00 -3.377424853e+00 -1.742829248e+00 -2.448143885e+00 -2.819633403e+00 -2.827464864e+00 2.06 -2.343664779e+00 -3.410687437e+00 -1.976558819e+00 -2.578429202e+00 -2.965810414e+00 -2.864587209e+00 2.08 -2.436129406e+00 -3.437247543e+00 -2.193623943e+00 -2.699080855e+00 -3.097996550e+00 -2.892651076e+00 2.10 -2.521693860e+00 -3.457699772e+00 -2.395113106e+00 -2.810687261e+00 -3.217209606e+00 -2.914158535e+00 2.12 -2.600693974e+00 -3.472588708e+00 -2.582036292e+00 -2.914328838e+00 -3.325158693e+00 -2.930745104e+00 2.14 -2.673446438e+00 -3.482413038e+00 -2.755331194e+00 -3.010920392e+00 -3.423281023e+00 -2.943416608e+00 2.16 -2.740250314e+00 -3.487629339e+00 -2.915868889e+00 -3.100763136e+00 -3.512111374e+00 -2.952741164e+00 2.18 -2.801388409e+00 -3.488655569e+00 -3.064459039e+00 -3.184147735e+00 -3.592161414e+00 -2.959001605e+00 2.20 -2.857128441e+00 -3.485874290e+00 -3.201854642e+00 -3.261354596e+00 -3.663920464e+00 -2.962313311e+00 2.22 -2.903376205e+00 -3.479799147e+00 -3.328756391e+00 -3.332654156e+00 -3.727856249e+00 -2.962712166e+00 2.24 -2.938219150e+00 -3.470779165e+00 -3.445816675e+00 -3.398307159e+00 -3.784415631e+00 -2.960217021e+00 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