# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cu-Al-Fe # implementation = 2025--Sharifi-H--Cu-Al-Fe--LAMMPS--ipr1 # composition = Cu3Fe # 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 2025-07-01 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 5.747948519e+02 nan nan 0.92 5.105405559e+02 nan nan 0.94 4.524966600e+02 nan nan 0.96 4.005130671e+02 nan nan 0.98 3.542743297e+02 5.581844806e+02 nan 1.00 3.133682853e+02 5.030150085e+02 nan 1.02 2.773343974e+02 4.536209092e+02 5.401532714e+02 1.04 2.456971184e+02 4.094874064e+02 4.920657800e+02 1.06 2.179381135e+02 3.699770709e+02 4.489380171e+02 1.08 1.930734267e+02 3.331755428e+02 4.080017785e+02 1.10 1.707685087e+02 2.988490254e+02 3.690402034e+02 1.12 1.508671305e+02 2.671798067e+02 3.324763292e+02 1.14 1.331874749e+02 2.382196084e+02 2.985427488e+02 1.16 1.175364779e+02 2.119284395e+02 2.673327632e+02 1.18 1.037197740e+02 1.882039176e+02 2.388396441e+02 1.20 9.154842974e+01 1.669033130e+02 2.129867678e+02 1.22 8.084329234e+01 1.478599466e+02 1.896505667e+02 1.24 7.143757614e+01 1.308952145e+02 1.686778338e+02 1.26 6.317819985e+01 1.158272618e+02 1.498986523e+02 1.28 5.592624175e+01 1.024770813e+02 1.331359051e+02 1.30 4.955678569e+01 9.067263216e+01 1.182121330e+02 1.32 4.395836792e+01 8.025150775e+01 1.049543535e+02 1.34 3.903216898e+01 7.106255778e+01 9.319733724e+01 1.36 3.469105191e+01 6.296669935e+01 8.278570423e+01 1.38 3.085855228e+01 5.583714012e+01 7.357513022e+01 1.40 2.746786017e+01 4.955919149e+01 6.543290047e+01 1.42 2.446081907e+01 4.402980129e+01 5.823798007e+01 1.44 2.178697569e+01 3.915690260e+01 5.188075968e+01 1.46 1.940268979e+01 3.485865577e+01 4.626258224e+01 1.48 1.727031510e+01 3.106263508e+01 4.129510214e+01 1.50 1.535745855e+01 2.770499962e+01 3.689949930e+01 1.52 1.363631501e+01 2.472967782e+01 3.300570732e+01 1.54 1.208305692e+01 2.208758195e+01 2.955167705e+01 1.56 1.067730061e+01 1.973586344e+01 2.648264404e+01 1.58 9.401635607e+00 1.763719360e+01 2.375042218e+01 1.60 8.241213074e+00 1.575912572e+01 2.131273160e+01 1.62 7.183364510e+00 1.407351534e+01 1.913257039e+01 1.64 6.217238006e+00 1.255599159e+01 1.717763261e+01 1.66 5.333553925e+00 1.118549562e+01 1.541977361e+01 1.68 4.524343016e+00 9.943867351e+00 1.383452429e+01 1.70 3.782742502e+00 8.815476101e+00 1.240065136e+01 1.72 3.102732790e+00 7.786892260e+00 1.109976187e+01 1.74 2.478927219e+00 6.846597021e+00 9.915949942e+00 1.76 1.906493904e+00 5.984725120e+00 8.835480447e+00 1.78 1.381095566e+00 5.192839664e+00 7.846509653e+00 1.80 8.988354921e-01 4.463730268e+00 6.938835508e+00 1.82 4.562090303e-01 3.791178336e+00 6.103642763e+00 1.84 5.006130063e-02 3.169777123e+00 5.333311429e+00 1.86 -3.224517490e-01 2.594817867e+00 4.621256911e+00 1.88 -6.638988834e-01 2.062180373e+00 3.961774370e+00 1.90 -9.766040097e-01 1.568256670e+00 3.349922589e+00 1.92 -1.262673133e+00 1.109884743e+00 2.781422817e+00 1.94 -1.524018222e+00 6.842904353e-01 2.252570145e+00 1.96 -1.762378293e+00 2.890366779e-01 1.760156119e+00 1.98 -1.979338072e+00 -7.802093958e-02 1.301401081e+00 2.00 -2.176344488e+00 -4.187729076e-01 8.738952432e-01 2.02 -2.354721229e+00 -7.348895394e-01 4.755474131e-01 2.04 -2.515681638e+00 -1.027850403e+00 1.045403446e-01 2.06 -2.660340108e+00 -1.298969902e+00 -2.407080153e-01 2.08 -2.789724003e+00 -1.549424432e+00 -5.615855038e-01 2.10 -2.904796715e+00 -1.780311993e+00 -8.593679658e-01 2.12 -3.006490041e+00 -1.992693463e+00 -1.135271893e+00 2.14 -3.095701776e+00 -2.187583613e+00 -1.390459445e+00 2.16 -3.173279986e+00 -2.365950683e+00 -1.626040441e+00 2.18 -3.240043405e+00 -2.528718108e+00 -1.843074319e+00 2.20 -3.296770133e+00 -2.676766237e+00 -2.042572049e+00 2.22 -3.344190612e+00 -2.810934008e+00 -2.225498055e+00 2.24 -3.382986774e+00 -2.932024860e+00 -2.392771947e+00 2.26 -3.413789395e+00 -3.040813258e+00 -2.545270188e+00 2.28 -3.437200583e+00 -3.138035533e+00 -2.683828240e+00 2.30 -3.453779324e+00 -3.224390011e+00 -2.809241874e+00 2.32 -3.464048812e+00 -3.300538879e+00 -2.922268911e+00 2.34 -3.468498723e+00 -3.367109959e+00 -3.023630796e+00 2.36 -3.467587328e+00 -3.424698397e+00 -3.114014123e+00 2.38 -3.461743483e+00 -3.473868270e+00 -3.194072113e+00 2.40 -3.451368469e+00 -3.515154113e+00 -3.264426040e+00 2.42 -3.436837727e+00 -3.549066014e+00 -3.325672067e+00 2.44 -3.418502468e+00 -3.576097618e+00 -3.378392501e+00 2.46 -3.396691760e+00 -3.596716963e+00 -3.423141357e+00 2.48 -3.371752745e+00 -3.611365629e+00 -3.460442429e+00 2.50 -3.344014348e+00 -3.620460169e+00 -3.490790838e+00 2.52 -3.313532846e+00 -3.624393472e+00 -3.514654512e+00 2.54 -3.280689330e+00 -3.623536038e+00 -3.532475582e+00 2.56 -3.245718174e+00 -3.618237194e+00 -3.544671710e+00 2.58 -3.208839236e+00 -3.609164128e+00 -3.551641208e+00 2.60 -3.170261163e+00 -3.599561837e+00 -3.553773666e+00 2.62 -3.130178969e+00 -3.585240328e+00 -3.551437815e+00 2.64 -3.088998255e+00 -3.565297625e+00 -3.544979176e+00 2.66 -3.048887574e+00 -3.542420750e+00 -3.534721505e+00 2.68 -3.007209494e+00 -3.516859437e+00 -3.520968150e+00 2.70 -2.962632719e+00 -3.488847549e+00 -3.504003320e+00 2.72 -2.917345057e+00 -3.458604053e+00 -3.484093273e+00 2.74 -2.872555011e+00 -3.426333935e+00 -3.461487421e+00 2.76 -2.836509452e+00 -3.392229062e+00 -3.436419376e+00 2.78 -2.797953449e+00 -3.356468980e+00 -3.409107921e+00 2.80 -2.750802117e+00 -3.319221672e+00 -3.379757924e+00 2.82 -2.703509447e+00 -3.280644262e+00 -3.348561193e+00 2.84 -2.656161540e+00 -3.240883676e+00 -3.315731206e+00 2.86 -2.608840821e+00 -3.200077260e+00 -3.283336020e+00 2.88 -2.561627758e+00 -3.158353366e+00 -3.255652023e+00 2.90 -2.514569925e+00 -3.115831897e+00 -3.220256558e+00 2.92 -2.467737108e+00 -3.072624816e+00 -3.182119648e+00 2.94 -2.421189656e+00 -3.028836626e+00 -3.143072594e+00 2.96 -2.374980359e+00 -2.984564826e+00 -3.103235664e+00 2.98 -2.329157646e+00 -2.939900331e+00 -3.062721250e+00 3.00 -2.283765865e+00 -2.894927867e+00 -3.021634339e+00 3.02 -2.238845542e+00 -2.849867745e+00 -2.980072959e+00 3.04 -2.194433636e+00 -2.806517495e+00 -2.938128600e+00 3.06 -2.150563759e+00 -2.765490677e+00 -2.895886605e+00 3.08 -2.107266399e+00 -2.719909395e+00 -2.853426538e+00 3.10 -2.064569115e+00 -2.674279697e+00 -2.810822530e+00 3.12 -2.022496730e+00 -2.628745830e+00 -2.768143606e+00 3.14 -1.981071501e+00 -2.583358295e+00 -2.725453984e+00 3.16 -1.940313285e+00 -2.538163847e+00 -2.682813363e+00 3.18 -1.900239692e+00 -2.493205718e+00 -2.640277194e+00 3.20 -1.860866220e+00 -2.448523829e+00 -2.597896925e+00 3.22 -1.822206395e+00 -2.404154991e+00 -2.555720240e+00 3.24 -1.784271887e+00 -2.360133098e+00 -2.513791278e+00 3.26 -1.747072622e+00 -2.316489296e+00 -2.472150844e+00 3.28 -1.710616888e+00 -2.273252158e+00 -2.430836595e+00 3.30 -1.674911431e+00 -2.230447838e+00 -2.389883230e+00 3.32 -1.639961539e+00 -2.188100215e+00 -2.349322654e+00 3.34 -1.605771126e+00 -2.146231038e+00 -2.309184139e+00 3.36 -1.572342802e+00 -2.104860054e+00 -2.269494472e+00 3.38 -1.539677937e+00 -2.064005131e+00 -2.230278094e+00 3.40 -1.507776725e+00 -2.023682374e+00 -2.191557229e+00 3.42 -1.476638231e+00 -1.983906232e+00 -2.153352005e+00 3.44 -1.446260437e+00 -1.944689605e+00 -2.115680566e+00 3.46 -1.416640286e+00 -1.906043934e+00 -2.078559178e+00 3.48 -1.387773714e+00 -1.867979296e+00 -2.042089264e+00 3.50 -1.359655675e+00 -1.830504487e+00 -2.008423231e+00 3.52 -1.332280169e+00 -1.793627103e+00 -1.982625838e+00 3.54 -1.305640258e+00 -1.757353612e+00 -1.955361668e+00 3.56 -1.279728081e+00 -1.721689426e+00 -1.920918720e+00 3.58 -1.254534860e+00 -1.686638967e+00 -1.887088712e+00 3.60 -1.230050907e+00 -1.652205729e+00 -1.853876997e+00 3.62 -1.206265630e+00 -1.618392333e+00 -1.821287646e+00 3.64 -1.183167524e+00 -1.585200580e+00 -1.789323498e+00 3.66 -1.160744176e+00 -1.552631508e+00 -1.757986204e+00 3.68 -1.138982255e+00 -1.520685430e+00 -1.727276268e+00 3.70 -1.117867511e+00 -1.489361981e+00 -1.697193082e+00 3.72 -1.097384766e+00 -1.458660159e+00 -1.667734965e+00 3.74 -1.077517916e+00 -1.428578362e+00 -1.638899189e+00 3.76 -1.058249928e+00 -1.399114420e+00 -1.610682009e+00 3.78 -1.039562845e+00 -1.370265627e+00 -1.583078692e+00 3.80 -1.021437794e+00 -1.342028772e+00 -1.556083533e+00 3.82 -1.003855003e+00 -1.314400163e+00 -1.529689887e+00 3.84 -9.867938276e-01 -1.287375650e+00 -1.503890185e+00 3.86 -9.702327867e-01 -1.260950649e+00 -1.478675957e+00 3.88 -9.541496085e-01 -1.235120158e+00 -1.454037851e+00 3.90 -9.385212936e-01 -1.209878775e+00 -1.429965660e+00 3.92 -9.233241914e-01 -1.185220714e+00 -1.406448340e+00 3.94 -9.085340936e-01 -1.161139815e+00 -1.383474033e+00 3.96 -8.941263449e-01 -1.137629554e+00 -1.361030102e+00 3.98 -8.800759720e-01 -1.114683056e+00 -1.339103153e+00 4.00 -8.663578316e-01 -1.092293099e+00 -1.317679070e+00 4.02 -8.531434134e-01 -1.070452118e+00 -1.296743057e+00 4.04 -8.430111712e-01 -1.049152213e+00 -1.276279678e+00 4.06 -8.395361841e-01 -1.028385147e+00 -1.256272903e+00 4.08 -8.324086120e-01 -1.008142353e+00 -1.236706171e+00 4.10 -8.184898216e-01 -9.884149285e-01 -1.217562444e+00 4.12 -8.046733557e-01 -9.691936398e-01 -1.198824284e+00 4.14 -7.909978010e-01 -9.504689190e-01 -1.180473927e+00 4.16 -7.774620264e-01 -9.322308641e-01 -1.162493373e+00 4.18 -7.640659287e-01 -9.144692376e-01 -1.144864480e+00 4.20 -7.508103335e-01 -8.971734665e-01 -1.127569069e+00 4.22 -7.376968821e-01 -8.803326423e-01 -1.110589038e+00 4.24 -7.247279082e-01 -8.639355232e-01 -1.093906477e+00 4.26 -7.119063080e-01 -8.478508966e-01 -1.077503803e+00 4.28 -6.992354061e-01 -8.296688697e-01 -1.061363880e+00 4.30 -6.867188226e-01 -8.016881393e-01 -1.045470161e+00 4.32 -6.743603430e-01 -7.541847760e-01 -1.029806817e+00 4.34 -6.621637958e-01 -7.289277501e-01 -1.014358866e+00 4.36 -6.501329392e-01 -7.170199444e-01 -9.991123001e-01 4.38 -6.382713595e-01 -7.053667528e-01 -9.840541963e-01 4.40 -6.258154792e-01 -6.939564586e-01 -9.691728182e-01 4.42 -5.986826227e-01 -6.827774106e-01 -9.544576997e-01 4.44 -5.113606497e-01 -6.718180788e-01 -9.398997081e-01 4.46 -2.706899467e-01 -6.610671117e-01 -9.254910855e-01 4.48 -1.043078710e-01 -6.505133973e-01 -9.112254653e-01 4.50 -1.012738386e-01 -6.401461249e-01 -8.970978629e-01 4.52 -9.832647143e-02 -6.299548471e-01 -8.831046403e-01 4.54 -9.546334921e-02 -6.199295423e-01 -8.692434460e-01 4.56 -9.268211679e-02 -6.100606746e-01 -8.555131306e-01 4.58 -8.998048245e-02 -6.003392511e-01 -8.419136422e-01 4.60 -8.735621632e-02 -5.907568753e-01 -8.284459039e-01 4.62 -8.480714895e-02 -5.813057941e-01 -8.151116776e-01 4.64 -8.233116973e-02 -5.719789385e-01 -8.019134191e-01 4.66 -7.992622551e-02 -5.627699566e-01 -7.888541285e-01 4.68 -7.759031907e-02 -5.536732366e-01 -7.759372000e-01 4.70 -7.532150777e-02 -5.446839206e-01 -7.631662772e-01 4.72 -7.311790211e-02 -5.357979077e-01 -7.505451156e-01 4.74 -7.097766440e-02 -5.270118461e-01 -7.380774569e-01 4.76 -6.889900742e-02 -5.183231142e-01 -7.257669176e-01 4.78 -6.688019306e-02 -5.097297915e-01 -7.136168933e-01 4.80 -6.491953112e-02 -5.012306186e-01 -7.016304803e-01 4.82 -6.301537799e-02 -4.928249490e-01 -6.898104148e-01 4.84 -6.116613544e-02 -4.845126919e-01 -6.781590292e-01 4.86 -5.937024946e-02 -4.762942494e-01 -6.666782244e-01 4.88 -5.762620900e-02 -4.681704472e-01 -6.553694579e-01 4.90 -5.593254493e-02 -4.601424637e-01 -6.442337438e-01 4.92 -5.415511098e-02 -4.514508036e-01 -6.323669199e-01 4.94 -5.063918246e-02 -4.323036231e-01 -6.079600236e-01 4.96 -4.127865421e-02 -3.743829768e-01 -5.344764768e-01 4.98 -2.159887848e-02 -2.243323287e-01 -3.311069551e-01 5.00 -1.909694538e-23 -1.759149141e-22 -1.966827979e-22 5.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00 0.000000000e+00