# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2022--Mahata-A-Mukhopadhyay-T-Asle-Zaeem-M--Al-Fe # implementation = 2022--Mahata-A--Al-Fe--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 2022-05-24 r Al Al Al Fe Fe Fe 0.02 1.030407856e+05 2.025481548e+05 3.992672221e+05 0.04 4.441395915e+04 8.599527302e+04 1.675463435e+05 0.06 2.592816083e+04 4.951275487e+04 9.550841052e+04 0.08 1.722712921e+04 3.246513897e+04 6.205986076e+04 0.10 1.231939535e+04 2.291658695e+04 4.343323732e+04 0.12 9.241731822e+03 1.696969704e+04 3.189567645e+04 0.14 7.171243217e+03 1.299682355e+04 2.422927614e+04 0.16 5.706752751e+03 1.020713371e+04 1.887541554e+04 0.18 4.631313514e+03 8.174203852e+03 1.499583351e+04 0.20 3.818267752e+03 6.649689448e+03 1.210337779e+04 0.22 3.189172599e+03 5.480114351e+03 9.897566480e+03 0.24 2.693101754e+03 4.566044260e+03 8.184097273e+03 0.26 2.295700593e+03 3.840545657e+03 6.832453288e+03 0.28 1.973046380e+03 3.257121597e+03 5.752187498e+03 0.30 1.708031399e+03 2.782612637e+03 4.878977086e+03 0.32 1.488143391e+03 2.392843274e+03 4.166074388e+03 0.34 1.304053165e+03 2.069852711e+03 3.578870504e+03 0.36 1.148688756e+03 1.800080098e+03 3.091333922e+03 0.38 1.016611277e+03 1.573141573e+03 2.683611935e+03 0.40 9.035845877e+02 1.380987493e+03 2.340379202e+03 0.42 8.062721184e+02 1.217309199e+03 2.049676804e+03 0.44 7.220193986e+02 1.077113965e+03 1.802081802e+03 0.46 6.486955231e+02 9.564156187e+02 1.590104090e+03 0.48 5.845758024e+02 8.520059844e+02 1.407741863e+03 0.50 5.282538696e+02 7.612840807e+02 1.250150368e+03 0.52 4.785749755e+02 6.821268422e+02 1.113391934e+03 0.54 4.345849063e+02 6.127904075e+02 9.942457307e+02 0.56 3.954904388e+02 5.518339509e+02 8.900614898e+02 0.58 3.606284840e+02 4.980604536e+02 7.986461600e+02 0.60 3.294418151e+02 4.504702841e+02 7.181754059e+02 0.62 3.014598224e+02 4.082245343e+02 6.471239692e+02 0.64 2.762831715e+02 3.706159051e+02 5.842105754e+02 0.66 2.535714727e+02 3.370454030e+02 5.283540050e+02 0.68 2.330333333e+02 3.070036173e+02 4.786379293e+02 0.70 2.144182737e+02 2.800555673e+02 4.342825566e+02 0.72 1.975101320e+02 2.558283936e+02 3.946216819e+02 0.74 1.821216547e+02 2.340013041e+02 3.590840068e+02 0.76 1.680900377e+02 2.142973224e+02 3.271778587e+02 0.78 1.552732394e+02 1.964764926e+02 2.984786500e+02 0.80 1.435469138e+02 1.803302506e+02 2.726185201e+02 0.82 1.328018538e+02 1.656767525e+02 2.492777656e+02 0.84 1.229418483e+02 1.523569742e+02 2.281777049e+02 0.86 1.138818820e+02 1.402314480e+02 2.090747248e+02 0.88 1.055466163e+02 1.291775201e+02 1.917552896e+02 0.90 9.786910255e+01 1.190870377e+02 1.760317418e+02 0.92 9.078969030e+01 1.098643939e+02 1.617387608e+02 0.94 8.425509601e+01 1.014248659e+02 1.487303596e+02 0.96 7.821760770e+01 9.369320254e+01 1.368773366e+02 0.98 7.263440217e+01 8.660241587e+01 1.260651001e+02 1.00 6.746727972e+01 8.009274730e+01 1.161709340e+02 1.02 6.255626038e+01 7.411077869e+01 1.064033120e+02 1.04 5.780145580e+01 6.860866665e+01 9.664604467e+01 1.06 5.324621406e+01 6.354348119e+01 8.716601561e+01 1.08 4.891864790e+01 5.887663237e+01 7.814032540e+01 1.10 4.483499057e+01 5.457337290e+01 6.967941989e+01 1.12 4.100251133e+01 5.060236312e+01 6.184439250e+01 1.14 3.742181119e+01 4.690052517e+01 5.466034869e+01 1.16 3.408862576e+01 4.321173026e+01 4.812668576e+01 1.18 3.099523255e+01 3.956630436e+01 4.222494375e+01 1.20 2.813154342e+01 3.603301303e+01 3.692475660e+01 1.22 2.548594629e+01 3.265771430e+01 3.218832028e+01 1.24 2.304594732e+01 2.946911708e+01 2.797370585e+01 1.26 2.079865551e+01 2.648324139e+01 2.423727945e+01 1.28 1.873114265e+01 2.370683892e+01 2.093543350e+01 1.30 1.683070541e+01 2.114000662e+01 1.802579107e+01 1.32 1.508505113e+01 1.877817043e+01 1.546801032e+01 1.34 1.348242413e+01 1.661358183e+01 1.322428811e+01 1.36 1.201168645e+01 1.463643784e+01 1.125964020e+01 1.38 1.066236376e+01 1.283571102e+01 9.542018239e+00 1.40 9.424665005e+00 1.119975773e+01 8.042309391e+00 1.42 8.289482775e+00 9.716757085e+00 6.734254829e+00 1.44 7.248379469e+00 8.375021727e+00 5.594313222e+00 1.46 6.293563710e+00 7.163212117e+00 4.601490398e+00 1.48 5.417860043e+00 6.070478670e+00 3.737149629e+00 1.50 4.614674507e+00 5.086550507e+00 2.984813977e+00 1.52 3.877957957e+00 4.201785121e+00 2.329968615e+00 1.54 3.202168503e+00 3.407189696e+00 1.759868392e+00 1.56 2.582234215e+00 2.694422430e+00 1.263354831e+00 1.58 2.013516700e+00 2.055779771e+00 8.306843164e-01 1.60 1.491776223e+00 1.484174334e+00 4.533693437e-01 1.62 1.013138590e+00 9.731066734e-01 1.240329147e-01 1.64 5.740640681e-01 5.166334786e-01 -1.637235973e-01 1.66 1.713184379e-01 1.093338995e-01 -4.154396121e-01 1.68 -1.980538375e-01 -2.537247684e-01 -6.359021776e-01 1.70 -5.367542891e-01 -5.770210851e-01 -8.292411143e-01 1.72 -8.472531098e-01 -8.646126939e-01 -9.990135384e-01 1.74 -1.131809837e+00 -1.120168240e+00 -1.148278449e+00 1.76 -1.392492231e+00 -1.346997881e+00 -1.279662478e+00 1.78 -1.631193416e+00 -1.548082142e+00 -1.395417546e+00 1.80 -1.849647455e+00 -1.726099116e+00 -1.497471335e+00 1.82 -2.049443467e+00 -1.883449988e+00 -1.587471349e+00 1.84 -2.232038397e+00 -2.022282864e+00 -1.666823272e+00 1.86 -2.398768603e+00 -2.144515026e+00 -1.736724331e+00 1.88 -2.550860314e+00 -2.251853574e+00 -1.798192216e+00 1.90 -2.689439122e+00 -2.345814628e+00 -1.852090160e+00 1.92 -2.815538557e+00 -2.427741066e+00 -1.899148626e+00 1.94 -2.930107872e+00 -2.498818954e+00 -1.939984066e+00 1.96 -3.034019091e+00 -2.560092696e+00 -1.975115122e+00 1.98 -3.128073416e+00 -2.612478995e+00 -2.004976627e+00 2.00 -3.213007047e+00 -2.656779725e+00 -2.029934168e+00 2.02 -3.289496474e+00 -2.693693750e+00 -2.050314158e+00 2.04 -3.358163311e+00 -2.723827811e+00 -2.066424385e+00 2.06 -3.419578695e+00 -2.747709763e+00 -2.078556138e+00 2.08 -3.474267318e+00 -2.765818308e+00 -2.086985005e+00 2.10 -3.522711113e+00 -2.778601332e+00 -2.091971634e+00 2.12 -3.565352633e+00 -2.786478451e+00 -2.093762462e+00 2.14 -3.602598162e+00 -2.789842643e+00 -2.092590411e+00 2.16 -3.634820568e+00 -2.789061794e+00 -2.088675546e+00 2.18 -3.662361938e+00 -2.784480150e+00 -2.082225710e+00 2.20 -3.685536005e+00 -2.776419700e+00 -2.073437128e+00 2.22 -3.704630397e+00 -2.765181477e+00 -2.062494978e+00 2.24 -3.719908714e+00 -2.751046790e+00 -2.049573944e+00 2.26 -3.731612614e+00 -2.734278385e+00 -2.034838735e+00 2.28 -3.739966132e+00 -2.715121546e+00 -2.018444587e+00 2.30 -3.745180262e+00 -2.693805131e+00 -2.000537735e+00 2.32 -3.747454146e+00 -2.670542553e+00 -1.981255868e+00 2.34 -3.746975741e+00 -2.645532703e+00 -1.960728562e+00 2.36 -3.743922448e+00 -2.618960825e+00 -1.939077689e+00 2.38 -3.738461713e+00 -2.590999339e+00 -1.916417813e+00 2.40 -3.730751583e+00 -2.561808617e+00 -1.892856560e+00 2.42 -3.720941238e+00 -2.531537719e+00 -1.868494976e+00 2.44 -3.709171491e+00 -2.500325082e+00 -1.843427865e+00 2.46 -3.695575258e+00 -2.468299174e+00 -1.817744116e+00 2.48 -3.680278001e+00 -2.435579106e+00 -1.791527005e+00 2.50 -3.663398149e+00 -2.402275216e+00 -1.764854493e+00 2.52 -3.645047489e+00 -2.368489626e+00 -1.737799500e+00 2.54 -3.625331542e+00 -2.334316752e+00 -1.710430175e+00 2.56 -3.604349907e+00 -2.299843775e+00 -1.682810147e+00 2.58 -3.582196600e+00 -2.265151097e+00 -1.654998765e+00 2.60 -3.558960355e+00 -2.230312775e+00 -1.627051328e+00 2.62 -3.534724927e+00 -2.195396923e+00 -1.599019300e+00 2.64 -3.509569360e+00 -2.160466094e+00 -1.570950521e+00 2.66 -3.483568255e+00 -2.125577641e+00 -1.542889401e+00 2.68 -3.456792008e+00 -2.090784053e+00 -1.514877107e+00 2.70 -3.429307049e+00 -2.056133273e+00 -1.486951743e+00 2.72 -3.401176053e+00 -2.021668998e+00 -1.459148519e+00 2.74 -3.372458151e+00 -1.987430958e+00 -1.431499908e+00 2.76 -3.343209122e+00 -1.953455184e+00 -1.404035805e+00 2.78 -3.313481576e+00 -1.919774251e+00 -1.376783667e+00 2.80 -3.283325125e+00 -1.886417516e+00 -1.349768653e+00 2.82 -3.252786548e+00 -1.853411334e+00 -1.323013753e+00 2.84 -3.221909943e+00 -1.820779265e+00 -1.296539916e+00 2.86 -3.190736875e+00 -1.788542269e+00 -1.270366163e+00 2.88 -3.159306505e+00 -1.756718885e+00 -1.244509704e+00 2.90 -3.127655729e+00 -1.725325401e+00 -1.218986041e+00 2.92 -3.095819292e+00 -1.694376016e+00 -1.193809068e+00 2.94 -3.063829906e+00 -1.663882989e+00 -1.168991170e+00 2.96 -3.031718360e+00 -1.633856780e+00 -1.144543311e+00 2.98 -2.999513618e+00 -1.604306180e+00 -1.120475120e+00 3.00 -2.967242923e+00 -1.575238435e+00 -1.096794976e+00 3.02 -2.934931880e+00 -1.546659365e+00 -1.073510080e+00 3.04 -2.902604551e+00 -1.518573467e+00 -1.050626530e+00 3.06 -2.870283531e+00 -1.490984022e+00 -1.028149394e+00 3.08 -2.837990028e+00 -1.463893186e+00 -1.006082770e+00 3.10 -2.805743934e+00 -1.437302081e+00 -9.844298526e-01 3.12 -2.773563898e+00 -1.411210877e+00 -9.631929898e-01 3.14 -2.741467389e+00 -1.385618870e+00 -9.423737397e-01 3.16 -2.709470757e+00 -1.360524559e+00 -9.219729231e-01 3.18 -2.677589294e+00 -1.335925705e+00 -9.019906738e-01 3.20 -2.645837290e+00 -1.311819405e+00 -8.824264857e-01 3.22 -2.614228083e+00 -1.288202144e+00 -8.632792581e-01 3.24 -2.582774111e+00 -1.265069854e+00 -8.445473379e-01 3.26 -2.551486959e+00 -1.242417964e+00 -8.262285598e-01 3.28 -2.520377402e+00 -1.220241450e+00 -8.083202850e-01 3.30 -2.489455451e+00 -1.198534880e+00 -7.908194363e-01 3.32 -2.458730389e+00 -1.177292454e+00 -7.737225332e-01 3.34 -2.428210814e+00 -1.156508047e+00 -7.570257237e-01 3.36 -2.397904671e+00 -1.136175241e+00 -7.407248150e-01 3.38 -2.367819289e+00 -1.116287365e+00 -7.248153024e-01 3.40 -2.337961411e+00 -1.096837519e+00 -7.092923970e-01 3.42 -2.308337229e+00 -1.077818612e+00 -6.941510515e-01 3.44 -2.278952408e+00 -1.059223384e+00 -6.793859845e-01 3.46 -2.249812121e+00 -1.041044432e+00 -6.649917044e-01 3.48 -2.220921066e+00 -1.023274237e+00 -6.509625309e-01 3.50 -2.192283503e+00 -1.005905183e+00 -6.372926159e-01 3.52 -2.163903265e+00 -9.889295794e-01 -6.239759635e-01 3.54 -2.135783791e+00 -9.723396788e-01 -6.110064485e-01 3.56 -2.107928142e+00 -9.561276958e-01 -5.983778339e-01 3.58 -2.080339024e+00 -9.402858227e-01 -5.860837878e-01 3.60 -2.053018807e+00 -9.248062453e-01 -5.741178990e-01 3.62 -2.025969542e+00 -9.096811563e-01 -5.624736920e-01 3.64 -1.999192978e+00 -8.949027687e-01 -5.511446411e-01 3.66 -1.972690585e+00 -8.804633278e-01 -5.401241836e-01 3.68 -1.946463560e+00 -8.663551221e-01 -5.294057321e-01 3.70 -1.920512851e+00 -8.525704935e-01 -5.189826866e-01 3.72 -1.894839165e+00 -8.391018465e-01 -5.088484453e-01 3.74 -1.869442988e+00 -8.259416569e-01 -4.989964152e-01 3.76 -1.844324589e+00 -8.130824796e-01 -4.894200217e-01 3.78 -1.819484043e+00 -8.005169554e-01 -4.801127177e-01 3.80 -1.794921232e+00 -7.882378178e-01 -4.710679923e-01 3.82 -1.770635867e+00 -7.762378986e-01 -4.622793786e-01 3.84 -1.746627488e+00 -7.645101333e-01 -4.537404610e-01 3.86 -1.722859270e+00 -7.530317370e-01 -4.454325415e-01 3.88 -1.698590386e+00 -7.414733277e-01 -4.370995925e-01 3.90 -1.671449876e+00 -7.287995897e-01 -4.279487210e-01 3.92 -1.637374509e+00 -7.132488240e-01 -4.166593228e-01 3.94 -1.590667822e+00 -6.923620553e-01 -4.014543367e-01 3.96 -1.524021765e+00 -6.629907922e-01 -3.802019321e-01 3.98 -1.428526707e+00 -6.212923998e-01 -3.505774695e-01 4.00 -1.293813893e+00 -5.627729522e-01 -3.103358452e-01 4.02 -1.108773546e+00 -4.825684284e-01 -2.577887792e-01 4.04 -8.640156453e-01 -3.764746471e-01 -1.926855066e-01 4.06 -5.591187805e-01 -2.440684884e-01 -1.179635245e-01 4.08 -2.237931240e-01 -9.795907592e-02 -4.370326869e-02 4.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.18 0.000000000e+00 0.000000000e+00 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