# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2009--Kim-H-K-Jung-W-S-Lee-B-J--Fe-Ti-C # implementation = 2009--Kim-H-K--Fe-Ti-C--LAMMPS--ipr2 # composition = C3Fe # 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 2022-05-24 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 6.161506298e+02 nan nan 0.90 5.621245188e+02 nan nan 0.92 5.125081519e+02 nan nan 0.94 4.669636375e+02 nan nan 0.96 4.251771898e+02 5.346474353e+02 nan 0.98 3.868575618e+02 4.908084017e+02 6.276215136e+02 1.00 3.517345687e+02 4.503136037e+02 5.778245134e+02 1.02 3.195576947e+02 4.129224669e+02 5.316991265e+02 1.04 2.900947828e+02 3.784107175e+02 4.889908305e+02 1.06 2.631307996e+02 3.465693491e+02 4.494616858e+02 1.08 2.384666752e+02 3.172036511e+02 4.128893241e+02 1.10 2.159182114e+02 2.901322948e+02 3.790659949e+02 1.12 1.953150568e+02 2.651864729e+02 3.477976663e+02 1.14 1.764997450e+02 2.422090908e+02 3.189031784e+02 1.16 1.593267923e+02 2.210540064e+02 2.922134449e+02 1.18 1.436618513e+02 2.015853152e+02 2.675707010e+02 1.20 1.293809196e+02 1.836766784e+02 2.448277949e+02 1.22 1.163695980e+02 1.672106925e+02 2.238475205e+02 1.24 1.045223973e+02 1.520782964e+02 2.045019889e+02 1.26 9.374209057e+01 1.381782155e+02 1.866720370e+02 1.28 8.393910789e+01 1.254164400e+02 1.702466708e+02 1.30 7.503097185e+01 1.137057351e+02 1.551225415e+02 1.32 6.694177103e+01 1.029651822e+02 1.412034525e+02 1.34 5.960166929e+01 9.311974912e+01 1.283998961e+02 1.36 5.294644886e+01 8.409988661e+01 1.166286183e+02 1.38 4.691708510e+01 7.584115148e+01 1.058122092e+02 1.40 4.145935108e+01 6.828385312e+01 9.587871826e+01 1.42 3.652344999e+01 6.137272313e+01 8.676129367e+01 1.44 3.206367376e+01 5.505660624e+01 7.839784310e+01 1.46 2.803808613e+01 4.928817140e+01 7.073071579e+01 1.48 2.440822877e+01 4.402364179e+01 6.370640419e+01 1.50 2.113884865e+01 3.922254261e+01 5.727526421e+01 1.52 1.819764549e+01 3.484746569e+01 5.139125309e+01 1.54 1.555503794e+01 3.086384977e+01 4.601168383e+01 1.56 1.318394706e+01 2.723977559e+01 4.109699510e+01 1.58 1.105959615e+01 2.394577474e+01 3.661053596e+01 1.60 9.159325532e+00 2.095465157e+01 3.251836430e+01 1.62 7.462421521e+00 1.824131727e+01 2.878905843e+01 1.64 5.949958401e+00 1.578263534e+01 2.539354087e+01 1.66 4.604652564e+00 1.355727780e+01 2.230491359e+01 1.68 3.410727902e+00 1.154559127e+01 1.949830419e+01 1.70 2.353791674e+00 9.729472528e+00 1.695072216e+01 1.72 1.420720076e+00 8.092252786e+00 1.464092478e+01 1.74 5.995528189e-01 6.618590115e+00 1.254929194e+01 1.76 -1.206039932e-01 5.294369522e+00 1.065770938e+01 1.78 -7.496672550e-01 4.106610142e+00 8.949459839e+00 1.80 -1.296659117e+00 3.043379112e+00 7.409121549e+00 1.82 -1.769782636e+00 2.093711641e+00 6.022473764e+00 1.84 -2.176491338e+00 1.247536860e+00 4.776408695e+00 1.86 -2.523553135e+00 4.956090794e-01 3.658849542e+00 1.88 -2.817109044e+00 -1.705559439e-01 2.658674219e+00 1.90 -3.062727090e+00 -7.587400407e-01 1.765644402e+00 1.92 -3.265451780e+00 -1.276077309e+00 9.703395504e-01 1.94 -3.429849497e+00 -1.729104752e+00 2.640955611e-01 1.96 -3.560050109e+00 -2.123809138e+00 -3.610522311e-01 1.98 -3.659785121e+00 -2.465670352e+00 -9.124219998e-01 2.00 -3.732422609e+00 -2.759701497e+00 -1.396734589e+00 2.02 -3.780999226e+00 -3.010485954e+00 -1.820159146e+00 2.04 -3.808249488e+00 -3.222211650e+00 -2.188355474e+00 2.06 -3.816632569e+00 -3.398702701e+00 -2.506513312e+00 2.08 -3.808356801e+00 -3.543448645e+00 -2.779388755e+00 2.10 -3.785402073e+00 -3.659631411e+00 -3.011338017e+00 2.12 -3.749540294e+00 -3.750150220e+00 -3.206348709e+00 2.14 -3.702354081e+00 -3.817644545e+00 -3.368068822e+00 2.16 -3.645253822e+00 -3.864515282e+00 -3.499833559e+00 2.18 -3.579493239e+00 -3.892944256e+00 -3.604690170e+00 2.20 -3.506183592e+00 -3.904912197e+00 -3.685420933e+00 2.22 -3.426306616e+00 -3.902215284e+00 -3.744564418e+00 2.24 -3.340726305e+00 -3.886480387e+00 -3.784435139e+00 2.26 -3.250199630e+00 -3.859179083e+00 -3.807141735e+00 2.28 -3.155386285e+00 -3.821640554e+00 -3.814603749e+00 2.30 -3.056857544e+00 -3.775063452e+00 -3.808567143e+00 2.32 -2.955104341e+00 -3.720526801e+00 -3.790618609e+00 2.34 -2.850544687e+00 -3.659000022e+00 -3.762198778e+00 2.36 -2.743530581e+00 -3.591352135e+00 -3.724614397e+00 2.38 -2.634354580e+00 -3.518360220e+00 -3.679049541e+00 2.40 -2.523256183e+00 -3.440717191e+00 -3.626575952e+00 2.42 -2.410428179e+00 -3.359038944e+00 -3.568162535e+00 2.44 -2.296023065e+00 -3.273870942e+00 -3.504684115e+00 2.46 -2.180159606e+00 -3.185694302e+00 -3.436929492e+00 2.48 -2.062929619e+00 -3.094937752e+00 -3.365608870e+00 2.50 -1.944405081e+00 -3.001995581e+00 -3.291360720e+00 2.52 -1.824645690e+00 -2.907124072e+00 -3.214758107e+00 2.54 -1.703707037e+00 -2.810621676e+00 -3.136314540e+00 2.56 -1.581649570e+00 -2.712734577e+00 -3.056489356e+00 2.58 -1.458548449e+00 -2.613663673e+00 -2.975692663e+00 2.60 -1.334504383e+00 -2.513578387e+00 -2.894289873e+00 2.62 -1.209639374e+00 -2.412620681e+00 -2.812605846e+00 2.64 -1.083407093e+00 -2.310909073e+00 -2.730928671e+00 2.66 -9.544965833e-01 -2.208542742e+00 -2.649513124e+00 2.68 -8.279404927e-01 -2.105605773e+00 -2.568583824e+00 2.70 -7.019237871e-01 -2.002171616e+00 -2.488338128e+00 2.72 -5.768447649e-01 -1.898307800e+00 -2.408949041e+00 2.74 -4.532922543e-01 -1.794080949e+00 -2.330635938e+00 2.76 -3.318604323e-01 -1.689562127e+00 -2.253831179e+00 2.78 -2.135668857e-01 -1.584832481e+00 -2.178059635e+00 2.80 -9.929489809e-02 -1.479989141e+00 -2.103376812e+00 2.82 1.015067408e-02 -1.375151257e+00 -2.030124502e+00 2.84 1.138618851e-01 -1.270465993e+00 -1.958371975e+00 2.86 2.109696214e-01 -1.166114214e+00 -1.888177046e+00 2.88 3.006903822e-01 -1.062315515e+00 -1.819587357e+00 2.90 3.823728167e-01 -9.593308273e-01 -1.752641534e+00 2.92 4.555392659e-01 -8.574558243e-01 -1.687370244e+00 2.94 5.199175925e-01 -7.570469416e-01 -1.623797149e+00 2.96 5.754593958e-01 -6.585329612e-01 -1.561939773e+00 2.98 6.223422180e-01 -5.623218070e-01 -1.501810283e+00 3.00 6.609553112e-01 -4.688741829e-01 -1.443416200e+00 3.02 6.918705890e-01 -3.786666496e-01 -1.386761031e+00 3.04 7.158021535e-01 -2.921761181e-01 -1.331844848e+00 3.06 7.335589724e-01 -2.098618897e-01 -1.278664796e+00 3.08 7.459957161e-01 -1.321462889e-01 -1.227215556e+00 3.10 7.539664676e-01 -5.939524469e-02 -1.177489756e+00 3.12 7.582851222e-01 8.099632857e-03 -1.129478333e+00 3.14 7.596950292e-01 7.013591737e-02 -1.083170856e+00 3.16 7.588490291e-01 1.266107918e-01 -1.038555807e+00 3.18 7.562997312e-01 1.775260218e-01 -9.956208290e-01 3.20 7.524988118e-01 2.229869770e-01 -9.543529360e-01 3.22 7.478033980e-01 2.631957832e-01 -9.147386939e-01 3.24 7.424872531e-01 2.984392568e-01 -8.767643697e-01 3.26 7.367544942e-01 3.290727443e-01 -8.404160526e-01 3.28 7.307538575e-01 3.555013049e-01 -8.056797457e-01 3.30 7.245920048e-01 3.781598076e-01 -7.725414302e-01 3.32 7.183449114e-01 3.974934617e-01 -7.409871021e-01 3.34 7.120669005e-01 4.139400924e-01 -7.109840627e-01 3.36 7.057973113e-01 4.279151658e-01 -6.821596513e-01 3.38 6.995650737e-01 4.398001953e-01 -6.537882414e-01 3.40 6.933916058e-01 4.499347929e-01 -6.275021420e-01 3.42 6.872924767e-01 4.586122902e-01 -6.037406945e-01 3.44 6.812782309e-01 4.660785841e-01 -5.814755979e-01 3.46 6.753546844e-01 4.725336722e-01 -5.606911855e-01 3.48 6.695229152e-01 4.781352379e-01 -5.413707728e-01 3.50 6.637790977e-01 4.830036244e-01 -5.234962785e-01 3.52 6.581142805e-01 4.872275820e-01 -5.070477595e-01 3.54 6.525141776e-01 4.908702678e-01 -4.920028446e-01 3.56 6.469590317e-01 4.939750945e-01 -4.783360545e-01 3.58 6.414236030e-01 4.965711540e-01 -4.660179917e-01 3.60 6.358773424e-01 4.986780441e-01 -4.550143886e-01 3.62 6.302848068e-01 5.003100169e-01 -4.452850032e-01 3.64 6.246063719e-01 5.014794103e-01 -4.367823584e-01 3.66 6.187992865e-01 5.021993555e-01 -4.294503317e-01 3.68 6.128190920e-01 5.024857577e-01 -4.232226165e-01 3.70 6.066213939e-01 5.023585536e-01 -4.180210984e-01 3.72 6.001639304e-01 5.018422626e-01 -4.137542188e-01 3.74 5.934088276e-01 5.009658767e-01 -4.103154358e-01 3.76 5.863248822e-01 4.997621699e-01 -4.075819353e-01 3.78 5.788896672e-01 4.982665536e-01 -4.054137951e-01 3.80 5.710912397e-01 4.965156349e-01 -4.036538501e-01 3.82 5.629292412e-01 4.945456557e-01 -4.021285436e-01 3.84 5.544152024e-01 4.923909797e-01 -4.006500600e-01 3.86 5.453897399e-01 4.900827683e-01 -3.990200036e-01 3.88 5.343053693e-01 4.876479431e-01 -3.970348046e-01 3.90 5.189376907e-01 4.851084807e-01 -3.944928712e-01 3.92 5.039483655e-01 4.824810406e-01 -3.912032838e-01 3.94 4.949258587e-01 4.797768897e-01 -3.869955477e-01 3.96 4.857551623e-01 4.770020652e-01 -3.817296304e-01 3.98 4.764858213e-01 4.741577111e-01 -3.753052747e-01 4.00 4.671633402e-01 4.712405272e-01 -3.676694607e-01 4.02 4.578279317e-01 4.682432862e-01 -3.588209584e-01 4.04 4.485138594e-01 4.651553922e-01 -3.488111868e-01 4.06 4.392493184e-01 4.619634703e-01 -3.377410443e-01 4.08 4.300567488e-01 4.586209166e-01 -3.257539262e-01 4.10 4.209534523e-01 4.525422210e-01 -3.130256740e-01 4.12 4.119523776e-01 4.324466509e-01 -2.997525984e-01 4.14 4.030629591e-01 3.902844581e-01 -2.861389054e-01 4.16 3.942919155e-01 3.636025135e-01 -2.723848098e-01 4.18 3.856439490e-01 3.611297646e-01 -2.586763776e-01 4.20 3.771223143e-01 3.584172371e-01 -2.451777838e-01 4.22 3.679629265e-01 3.554563306e-01 -2.320262746e-01 4.24 3.419975626e-01 3.522427164e-01 -2.193297782e-01 4.26 2.542514925e-01 3.487768213e-01 -2.071668381e-01 4.28 8.547144090e-02 3.450640617e-01 -1.955883885e-01 4.30 -3.118314310e-02 3.411147925e-01 -1.846208287e-01 4.32 -2.970348601e-02 3.369439655e-01 -1.742698693e-01 4.34 -2.829268860e-02 3.325705206e-01 -1.645246946e-01 4.36 -2.694763109e-02 3.280165588e-01 -1.553620793e-01 4.38 -2.566532958e-02 3.233063698e-01 -1.467502056e-01 4.40 -2.444293047e-02 3.184653971e-01 -1.386520184e-01 4.42 -2.327770514e-02 3.135192269e-01 -1.310280349e-01 4.44 -2.216704480e-02 3.084926741e-01 -1.238385847e-01 4.46 -2.110845549e-02 3.034090252e-01 -1.170454977e-01 4.48 -2.009955333e-02 2.982894735e-01 -1.106132812e-01 4.50 -1.913805992e-02 2.931527602e-01 -1.045098467e-01 4.52 -1.822179789e-02 2.880150128e-01 -9.870685451e-02 4.54 -1.734868670e-02 2.828897563e-01 -9.317975214e-02 4.56 -1.651673847e-02 2.777880628e-01 -8.790758184e-02 4.58 -1.572405413e-02 2.727187970e-01 -8.287263082e-02 4.60 -1.496881957e-02 2.676889189e-01 -7.805999172e-02 4.62 -1.424930204e-02 2.627038048e-01 -7.345709072e-02 4.64 -1.356384667e-02 2.577675609e-01 -6.905322811e-02 4.66 -1.291087309e-02 2.528833054e-01 -6.483916289e-02 4.68 -1.228887225e-02 2.480534098e-01 -6.080675944e-02 4.70 -1.169640331e-02 2.432796927e-01 -5.694870350e-02 4.72 -1.110245397e-02 2.377954985e-01 -5.341675088e-02 4.74 -1.014608571e-02 2.220064105e-01 -5.211193535e-02 4.76 -7.990108543e-03 1.734117632e-01 -5.530766633e-02 4.78 -3.925589760e-03 7.783419826e-02 -4.908347331e-02 4.80 -1.731443694e-24 -3.170251486e-23 -3.160422851e-23 4.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.00 0.000000000e+00 0.000000000e+00 0.000000000e+00 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