# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2022--Fereidonnejad-R-Moghaddam-A-O-Moaddeli-M--Al-Ti # implementation = 2022--Fereidonnejad-R--Al-Ti--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 Ti Al Al Ti Ti 0.02 -5.972994829e+01 4.975659951e+02 3.013353132e+02 0.04 -5.412211085e+01 4.734661677e+02 2.887876150e+02 0.06 -4.891083100e+01 4.504710482e+02 2.767315649e+02 0.08 -4.407220454e+01 4.285317592e+02 2.651486150e+02 0.10 -3.958363401e+01 4.076015248e+02 2.540208993e+02 0.12 -3.542376188e+01 3.876355823e+02 2.433312084e+02 0.14 -3.157240699e+01 3.685910980e+02 2.330629663e+02 0.16 -2.801050403e+01 3.504270862e+02 2.232002073e+02 0.18 -2.472004604e+01 3.331043316e+02 2.137275541e+02 0.20 -2.168402966e+01 3.165853147e+02 2.046301964e+02 0.22 -1.888640320e+01 3.008341406e+02 1.958938706e+02 0.24 -1.631201710e+01 2.858164704e+02 1.875048397e+02 0.26 -1.394657693e+01 2.714994556e+02 1.794498748e+02 0.28 -1.177659865e+01 2.578516748e+02 1.717162360e+02 0.30 -9.789366164e+00 2.448430740e+02 1.642916554e+02 0.32 -7.972890924e+00 2.324449081e+02 1.571643193e+02 0.34 -6.315873542e+00 2.206296856e+02 1.503228523e+02 0.36 -4.807667316e+00 2.093711156e+02 1.437563011e+02 0.38 -3.438243589e+00 1.986440565e+02 1.374541192e+02 0.40 -2.198158844e+00 1.884244672e+02 1.314061523e+02 0.42 -1.078523448e+00 1.786893602e+02 1.256026236e+02 0.44 -7.097195120e-02 1.694167570e+02 1.200341206e+02 0.46 8.323651099e-01 1.605856445e+02 1.146915816e+02 0.48 1.638887978e+00 1.521759341e+02 1.095662827e+02 0.50 2.355553083e+00 1.441684221e+02 1.046498259e+02 0.52 2.988897160e+00 1.365447517e+02 9.993412695e+01 0.54 3.545060159e+00 1.292873767e+02 9.541140401e+01 0.56 4.029806972e+00 1.223795268e+02 9.107416649e+01 0.58 4.448548044e+00 1.158051743e+02 8.691520451e+01 0.60 4.806358925e+00 1.095490017e+02 8.292757860e+01 0.62 5.107998829e+00 1.035963717e+02 7.910460980e+01 0.64 5.357928235e+00 9.793329765e+01 7.543987013e+01 0.66 5.560325569e+00 9.254641511e+01 7.192717338e+01 0.68 5.719103029e+00 8.742295541e+01 6.856056624e+01 0.70 5.837921573e+00 8.255071964e+01 6.533431979e+01 0.72 5.920205146e+00 7.791805400e+01 6.224292121e+01 0.74 5.969154153e+00 7.351382612e+01 5.928106586e+01 0.76 5.987758225e+00 6.932740243e+01 5.644364963e+01 0.78 5.978808310e+00 6.534862644e+01 5.372576157e+01 0.80 5.944908133e+00 6.156779801e+01 5.112267672e+01 0.82 5.888485046e+00 5.797565340e+01 4.862984934e+01 0.84 5.811800307e+00 5.456334624e+01 4.624290621e+01 0.86 5.716958804e+00 5.132242928e+01 4.395764032e+01 0.88 5.605918259e+00 4.824483692e+01 4.177000472e+01 0.90 5.480497947e+00 4.532286851e+01 3.967610659e+01 0.92 5.342386939e+00 4.254917229e+01 3.767220154e+01 0.94 5.193151906e+00 3.991673010e+01 3.575468810e+01 0.96 5.034244492e+00 3.741884268e+01 3.392010247e+01 0.98 4.867008291e+00 3.504911564e+01 3.216511335e+01 1.00 4.692685445e+00 3.280144599e+01 3.048651707e+01 1.02 4.512422876e+00 3.067000930e+01 2.888123283e+01 1.04 4.327278184e+00 2.864924733e+01 2.734629812e+01 1.06 4.138225206e+00 2.673385629e+01 2.587886433e+01 1.08 3.946159279e+00 2.491877551e+01 2.447619252e+01 1.10 3.751902202e+00 2.319917670e+01 2.313564930e+01 1.12 3.556206931e+00 2.157045353e+01 2.185470292e+01 1.14 3.359761999e+00 2.002821185e+01 2.063091947e+01 1.16 3.163195693e+00 1.856826013e+01 1.946195919e+01 1.18 2.967079993e+00 1.718660052e+01 1.834557300e+01 1.20 2.771934290e+00 1.587942012e+01 1.727959905e+01 1.22 2.578228887e+00 1.464308278e+01 1.626195952e+01 1.24 2.386388306e+00 1.347412112e+01 1.529065738e+01 1.26 2.196794391e+00 1.236922907e+01 1.436377342e+01 1.28 2.009789247e+00 1.132525456e+01 1.347946332e+01 1.30 1.825677998e+00 1.033919269e+01 1.263595479e+01 1.32 1.644731386e+00 9.408179063e+00 1.183154492e+01 1.34 1.467188216e+00 8.529483549e+00 1.106459750e+01 1.36 1.293257656e+00 7.700504203e+00 1.033354054e+01 1.38 1.123121401e+00 6.918761521e+00 9.636863870e+00 1.40 9.569357037e-01 6.181892918e+00 8.973116729e+00 1.42 7.948332881e-01 5.487647453e+00 8.340905583e+00 1.44 6.369251363e-01 4.833880779e+00 7.738891929e+00 1.46 4.833021693e-01 4.218550315e+00 7.165790212e+00 1.48 3.340368181e-01 3.639710614e+00 6.620365819e+00 1.50 1.891844892e-01 3.095508935e+00 6.101433138e+00 1.52 4.878492548e-02 2.584181000e+00 5.607853699e+00 1.54 -8.713653725e-02 2.104046940e+00 5.138534378e+00 1.56 -2.185678216e-01 1.653507402e+00 4.692425669e+00 1.58 -3.455090733e-01 1.231039826e+00 4.268520019e+00 1.60 -4.679717484e-01 8.351948863e-01 3.865850230e+00 1.62 -5.859778331e-01 4.645930844e-01 3.483487910e+00 1.64 -6.995592098e-01 1.179214900e-01 3.120541998e+00 1.66 -8.087571826e-01 -2.060693732e-01 2.776157325e+00 1.68 -9.136221737e-01 -5.085685041e-01 2.449513245e+00 1.70 -1.014213604e+00 -7.907072656e-01 2.139822309e+00 1.72 -1.110599956e+00 -1.053562096e+00 1.846328988e+00 1.74 -1.202859024e+00 -1.298157095e+00 1.568308450e+00 1.76 -1.291078327e+00 -1.525466492e+00 1.305065379e+00 1.78 -1.375355662e+00 -1.736416999e+00 1.055932836e+00 1.80 -1.455799750e+00 -1.931890048e+00 8.202711703e-01 1.82 -1.532530929e+00 -2.112723927e+00 5.974669643e-01 1.84 -1.605681802e+00 -2.279715808e+00 3.869320247e-01 1.86 -1.675397777e+00 -2.433623687e+00 1.881024075e-01 1.88 -1.741837389e+00 -2.575168224e+00 4.374822526e-04 1.90 -1.805172324e+00 -2.705034498e+00 -1.765809680e-01 1.92 -1.865587037e+00 -2.823873672e+00 -3.434496125e-01 1.94 -1.923277878e+00 -2.932304590e+00 -5.006444049e-01 1.96 -1.978451670e+00 -3.030915288e+00 -6.486213850e-01 1.98 -2.031323661e+00 -3.120264441e+00 -7.878174471e-01 2.00 -2.082114837e+00 -3.200882735e+00 -9.186510804e-01 2.02 -2.131048595e+00 -3.273274180e+00 -1.041523079e+00 2.04 -2.178346812e+00 -3.337917361e+00 -1.156817226e+00 2.06 -2.224225372e+00 -3.395266632e+00 -1.264900949e+00 2.08 -2.268889278e+00 -3.445753256e+00 -1.366125951e+00 2.10 -2.312527489e+00 -3.489786487e+00 -1.460828816e+00 2.12 -2.355307663e+00 -3.527754616e+00 -1.549331592e+00 2.14 -2.397371048e+00 -3.560025955e+00 -1.631942346e+00 2.16 -2.438827755e+00 -3.586949789e+00 -1.708955703e+00 2.18 -2.479752698e+00 -3.608857280e+00 -1.780653362e+00 2.20 -2.520182455e+00 -3.626062332e+00 -1.847304584e+00 2.22 -2.560113345e+00 -3.638862415e+00 -1.909166672e+00 2.24 -2.599500915e+00 -3.647539358e+00 -1.966485423e+00 2.26 -2.638261025e+00 -3.652360103e+00 -2.019495565e+00 2.28 -2.676272607e+00 -3.653577425e+00 -2.068421176e+00 2.30 -2.713382071e+00 -3.651430623e+00 -2.113476082e+00 2.32 -2.749409235e+00 -3.646146177e+00 -2.154864245e+00 2.34 -2.784154499e+00 -3.637938375e+00 -2.192780133e+00 2.36 -2.817406908e+00 -3.627009920e+00 -2.227409071e+00 2.38 -2.848952649e+00 -3.613552494e+00 -2.258927584e+00 2.40 -2.878583487e+00 -3.597747314e+00 -2.287503718e+00 2.42 -2.906104646e+00 -3.579765648e+00 -2.313297358e+00 2.44 -2.931341685e+00 -3.559769318e+00 -2.336460526e+00 2.46 -2.954146030e+00 -3.537911170e+00 -2.357137669e+00 2.48 -2.974398918e+00 -3.514335532e+00 -2.375465936e+00 2.50 -2.992013677e+00 -3.489178643e+00 -2.391575447e+00 2.52 -3.006936377e+00 -3.462569063e+00 -2.405589545e+00 2.54 -3.019145011e+00 -3.434628069e+00 -2.417625051e+00 2.56 -3.028647469e+00 -3.405470026e+00 -2.427792497e+00 2.58 -3.035478582e+00 -3.375202742e+00 -2.436196358e+00 2.60 -3.039696564e+00 -3.343927806e+00 -2.442935280e+00 2.62 -3.041379137e+00 -3.311740911e+00 -2.448102292e+00 2.64 -3.040619607e+00 -3.278732161e+00 -2.451785024e+00 2.66 -3.037523094e+00 -3.244986358e+00 -2.454065908e+00 2.68 -3.032203058e+00 -3.210583283e+00 -2.455022383e+00 2.70 -3.024778228e+00 -3.175597960e+00 -2.454727094e+00 2.72 -3.015369972e+00 -3.140100899e+00 -2.453248087e+00 2.74 -3.004100124e+00 -3.104158342e+00 -2.450648999e+00 2.76 -2.991089237e+00 -3.067832486e+00 -2.446989253e+00 2.78 -2.976455242e+00 -3.031181694e+00 -2.442324247e+00 2.80 -2.960312444e+00 -2.994260704e+00 -2.436705541e+00 2.82 -2.942770884e+00 -2.957120820e+00 -2.430181046e+00 2.84 -2.923938278e+00 -2.919810094e+00 -2.422795216e+00 2.86 -2.903920104e+00 -2.882373503e+00 -2.414589234e+00 2.88 -2.882816224e+00 -2.844853116e+00 -2.405601202e+00 2.90 -2.860720703e+00 -2.807288246e+00 -2.395866335e+00 2.92 -2.837721946e+00 -2.769715602e+00 -2.385417152e+00 2.94 -2.813902885e+00 -2.732169432e+00 -2.374283666e+00 2.96 -2.789341210e+00 -2.694681657e+00 -2.362493585e+00 2.98 -2.764109620e+00 -2.657281993e+00 -2.350072497e+00 3.00 -2.738276087e+00 -2.619998079e+00 -2.337044075e+00 3.02 -2.711904121e+00 -2.582855589e+00 -2.323430263e+00 3.04 -2.685053036e+00 -2.545878339e+00 -2.309251475e+00 3.06 -2.657778203e+00 -2.509088392e+00 -2.294526785e+00 3.08 -2.630131300e+00 -2.472506156e+00 -2.279274113e+00 3.10 -2.602160543e+00 -2.436150476e+00 -2.263510415e+00 3.12 -2.573910915e+00 -2.400038722e+00 -2.247251861e+00 3.14 -2.545424367e+00 -2.364186873e+00 -2.230514008e+00 3.16 -2.516740024e+00 -2.328609594e+00 -2.213311970e+00 3.18 -2.487894360e+00 -2.293320316e+00 -2.195660574e+00 3.20 -2.458921379e+00 -2.258331301e+00 -2.177574511e+00 3.22 -2.429852770e+00 -2.223653713e+00 -2.159068470e+00 3.24 -2.400718060e+00 -2.189297682e+00 -2.140157265e+00 3.26 -2.371544752e+00 -2.155272363e+00 -2.120855948e+00 3.28 -2.342358455e+00 -2.121585992e+00 -2.101179902e+00 3.30 -2.313183009e+00 -2.088245946e+00 -2.081144927e+00 3.32 -2.284040591e+00 -2.055258788e+00 -2.060767303e+00 3.34 -2.254951828e+00 -2.022630320e+00 -2.040063841e+00 3.36 -2.225935890e+00 -1.990365626e+00 -2.019051912e+00 3.38 -2.197010582e+00 -1.958469120e+00 -1.997749469e+00 3.40 -2.168192433e+00 -1.926944584e+00 -1.976175043e+00 3.42 -2.139496772e+00 -1.895795207e+00 -1.954347725e+00 3.44 -2.110937803e+00 -1.865023624e+00 -1.932287142e+00 3.46 -2.082528674e+00 -1.834631952e+00 -1.910013406e+00 3.48 -2.054281545e+00 -1.804621819e+00 -1.887547058e+00 3.50 -2.026207642e+00 -1.774994401e+00 -1.864909005e+00 3.52 -1.998317322e+00 -1.745750448e+00 -1.842120435e+00 3.54 -1.970620119e+00 -1.716890312e+00 -1.819202737e+00 3.56 -1.943124796e+00 -1.688413975e+00 -1.796177405e+00 3.58 -1.915839394e+00 -1.660321076e+00 -1.773065947e+00 3.60 -1.888771271e+00 -1.632610931e+00 -1.749889787e+00 3.62 -1.861927146e+00 -1.605282558e+00 -1.726670163e+00 3.64 -1.835313134e+00 -1.578334696e+00 -1.703428034e+00 3.66 -1.808934786e+00 -1.551765829e+00 -1.680183985e+00 3.68 -1.782797120e+00 -1.525574200e+00 -1.656958138e+00 3.70 -1.756904655e+00 -1.499757833e+00 -1.633770066e+00 3.72 -1.731261436e+00 -1.474314548e+00 -1.610638719e+00 3.74 -1.705871068e+00 -1.449241977e+00 -1.587582349e+00 3.76 -1.680736738e+00 -1.424537579e+00 -1.564618454e+00 3.78 -1.655861242e+00 -1.400198655e+00 -1.541763722e+00 3.80 -1.631247008e+00 -1.376222359e+00 -1.519033985e+00 3.82 -1.606896117e+00 -1.352605714e+00 -1.496444190e+00 3.84 -1.582810326e+00 -1.329345622e+00 -1.474008367e+00 3.86 -1.558991086e+00 -1.306438873e+00 -1.451739615e+00 3.88 -1.535439561e+00 -1.283882161e+00 -1.429650091e+00 3.90 -1.512156644e+00 -1.261672089e+00 -1.407751014e+00 3.92 -1.489142977e+00 -1.239805179e+00 -1.386052664e+00 3.94 -1.466398964e+00 -1.218277882e+00 -1.364564403e+00 3.96 -1.443924786e+00 -1.197086586e+00 -1.343294692e+00 3.98 -1.421720415e+00 -1.176227624e+00 -1.322251113e+00 4.00 -1.399785628e+00 -1.155697279e+00 -1.301440403e+00 4.02 -1.378120020e+00 -1.135491793e+00 -1.280868486e+00 4.04 -1.356723013e+00 -1.115607374e+00 -1.260540509e+00 4.06 -1.335593870e+00 -1.096040198e+00 -1.240460883e+00 4.08 -1.314731705e+00 -1.076786419e+00 -1.220633321e+00 4.10 -1.294135492e+00 -1.057842172e+00 -1.201060886e+00 4.12 -1.273804075e+00 -1.039203577e+00 -1.181746029e+00 4.14 -1.253736176e+00 -1.020866746e+00 -1.162690635e+00 4.16 -1.233930407e+00 -1.002827784e+00 -1.143896062e+00 4.18 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