# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Miraz-A-S-M-Dhariwal-N-Meng-W-J-et-al--Cu-N-Ti # implementation = 2020--Miraz-A-S-M--Cu-N-Ti--LAMMPS--ipr1 # composition = CuTi3 # 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 nan nan nan 0.90 4.264368553e+02 nan nan 0.92 3.792781836e+02 nan nan 0.94 3.377356046e+02 nan nan 0.96 3.008624207e+02 nan nan 0.98 2.681071451e+02 3.996309838e+02 nan 1.00 2.390610782e+02 3.587232634e+02 nan 1.02 2.133383028e+02 3.219104592e+02 4.522875689e+02 1.04 1.905797650e+02 2.888671419e+02 4.100943341e+02 1.06 1.704552333e+02 2.592704185e+02 3.717809541e+02 1.08 1.526638008e+02 2.328071469e+02 3.370494616e+02 1.10 1.369333823e+02 2.091788046e+02 3.056062140e+02 1.12 1.230195314e+02 1.881045774e+02 2.771680065e+02 1.14 1.107038287e+02 1.693231205e+02 2.514660891e+02 1.16 9.979201950e+01 1.525933307e+02 2.282485747e+02 1.18 9.011203558e+01 1.376944037e+02 2.072816428e+02 1.20 8.151199152e+01 1.244253815e+02 1.883498607e+02 1.22 7.385822289e+01 1.126043444e+02 1.712558761e+02 1.24 6.703340940e+01 1.020673767e+02 1.558196938e+02 1.26 6.093481038e+01 9.266738887e+01 1.418776903e+02 1.28 5.547262896e+01 8.427286924e+01 1.292814853e+02 1.30 5.056851148e+01 7.676661620e+01 1.178967649e+02 1.32 4.615418418e+01 7.004448371e+01 1.076021081e+02 1.34 4.217022297e+01 6.401416852e+01 9.828786019e+01 1.36 3.856495177e+01 5.859405697e+01 8.985507775e+01 1.38 3.529346001e+01 5.371213902e+01 8.221454849e+01 1.40 3.231673200e+01 4.930499953e+01 7.528589586e+01 1.42 2.960087794e+01 4.531688793e+01 6.899676226e+01 1.44 2.711645752e+01 4.169886524e+01 6.328206384e+01 1.46 2.483788718e+01 3.840802927e+01 5.808331412e+01 1.48 2.274292209e+01 3.540681269e+01 5.334800587e+01 1.50 2.081220466e+01 3.266235066e+01 4.902904677e+01 1.52 1.902887226e+01 3.014591467e+01 4.508424481e+01 1.54 1.737821699e+01 2.783240588e+01 4.147583559e+01 1.56 1.584739110e+01 2.569990455e+01 3.817004955e+01 1.58 1.442515277e+01 2.372927058e+01 3.513671591e+01 1.60 1.310164664e+01 2.190378964e+01 3.234889917e+01 1.62 1.186821492e+01 2.020886147e+01 2.978256746e+01 1.64 1.071723498e+01 1.863172572e+01 2.741629001e+01 1.66 9.641979619e+00 1.716122104e+01 2.523096138e+01 1.68 8.636497327e+00 1.578757458e+01 2.320955178e+01 1.70 7.695509396e+00 1.450221786e+01 2.133688079e+01 1.72 6.814321722e+00 1.329762102e+01 1.959941328e+01 1.74 5.988749171e+00 1.216713878e+01 1.798507600e+01 1.76 5.215050118e+00 1.110488911e+01 1.648309289e+01 1.78 4.489855989e+00 1.010565337e+01 1.508383793e+01 1.80 3.810100636e+00 9.164789839e+00 1.377870392e+01 1.82 3.172983386e+00 8.278158550e+00 1.255998564e+01 1.84 2.575942221e+00 7.442056394e+00 1.142077625e+01 1.86 2.016629485e+00 6.653160975e+00 1.035487556e+01 1.88 1.492878439e+00 5.908482095e+00 9.356708892e+00 1.90 1.002668329e+00 5.205319983e+00 8.421255560e+00 1.92 5.441089908e-01 4.541229261e+00 7.543985861e+00 1.94 1.154298137e-01 3.913987897e+00 6.720805610e+00 1.96 -2.850300736e-01 3.321570489e+00 5.948007423e+00 1.98 -6.588305480e-01 2.762121024e+00 5.222222835e+00 2.00 -1.007438296e+00 2.233917089e+00 4.540367751e+00 2.02 -1.332233783e+00 1.735349168e+00 3.899607281e+00 2.04 -1.634517504e+00 1.264910202e+00 3.297332121e+00 2.06 -1.915515602e+00 8.211867222e-01 2.731137738e+00 2.08 -2.176384918e+00 4.028510906e-01 2.198805855e+00 2.10 -2.418217572e+00 8.654694348e-03 1.698287939e+00 2.12 -2.642045098e+00 -3.625780311e-01 1.227690495e+00 2.14 -2.848842223e+00 -7.119548866e-01 7.852619213e-01 2.16 -3.039530308e+00 -1.040520602e+00 3.693807201e-01 2.18 -3.214980500e+00 -1.349261013e+00 -2.145505645e-02 2.20 -3.376016645e+00 -1.639106815e+00 -3.886373291e-01 2.22 -3.523417961e+00 -1.910936952e+00 -7.334565813e-01 2.24 -3.657921525e+00 -2.165581689e+00 -1.057109632e+00 2.26 -3.780224588e+00 -2.403825428e+00 -1.360706714e+00 2.28 -3.890987012e+00 -2.626410061e+00 -1.645279056e+00 2.30 -3.990835529e+00 -2.834043327e+00 -1.911793709e+00 2.32 -4.080367131e+00 -3.027405032e+00 -2.161164935e+00 2.34 -4.160150559e+00 -3.207148369e+00 -2.394258022e+00 2.36 -4.230727610e+00 -3.373900860e+00 -2.611892359e+00 2.38 -4.292614372e+00 -3.528265282e+00 -2.814844291e+00 2.40 -4.346302402e+00 -3.670820549e+00 -3.003849758e+00 2.42 -4.392259851e+00 -3.802122577e+00 -3.179606749e+00 2.44 -4.430932532e+00 -3.922705110e+00 -3.342777585e+00 2.46 -4.462744935e+00 -4.033080525e+00 -3.493991032e+00 2.48 -4.488101203e+00 -4.133740606e+00 -3.633844276e+00 2.50 -4.507386052e+00 -4.225157297e+00 -3.762904751e+00 2.52 -4.520965655e+00 -4.307783425e+00 -3.881711848e+00 2.54 -4.529188483e+00 -4.382053401e+00 -3.990778510e+00 2.56 -4.532386106e+00 -4.448383894e+00 -4.090592713e+00 2.58 -4.530873959e+00 -4.507174490e+00 -4.181618853e+00 2.60 -4.524952069e+00 -4.558808320e+00 -4.264299040e+00 2.62 -4.514905758e+00 -4.603652669e+00 -4.339054309e+00 2.64 -4.501006301e+00 -4.642059568e+00 -4.406285747e+00 2.66 -4.483511565e+00 -4.674366361e+00 -4.466375563e+00 2.68 -4.462666617e+00 -4.700896255e+00 -4.519688068e+00 2.70 -4.438704296e+00 -4.721958849e+00 -4.566570613e+00 2.72 -4.411845774e+00 -4.737850650e+00 -4.607354460e+00 2.74 -4.382301079e+00 -4.748855561e+00 -4.642355599e+00 2.76 -4.350269603e+00 -4.755245362e+00 -4.671875522e+00 2.78 -4.315940580e+00 -4.757280171e+00 -4.696201940e+00 2.80 -4.279493554e+00 -4.755208886e+00 -4.715609467e+00 2.82 -4.241098811e+00 -4.749269613e+00 -4.730360260e+00 2.84 -4.200917958e+00 -4.739690083e+00 -4.740704620e+00 2.86 -4.159112488e+00 -4.726688048e+00 -4.746881563e+00 2.88 -4.115847200e+00 -4.710471667e+00 -4.749119352e+00 2.90 -4.071200539e+00 -4.691239875e+00 -4.747636007e+00 2.92 -4.025324555e+00 -4.669182746e+00 -4.742639779e+00 2.94 -3.978350604e+00 -4.644481833e+00 -4.734329604e+00 2.96 -3.930395004e+00 -4.617310503e+00 -4.722895526e+00 2.98 -3.881567709e+00 -4.587834258e+00 -4.708519106e+00 3.00 -3.831972609e+00 -4.556211042e+00 -4.691373800e+00 3.02 -3.781707807e+00 -4.522591763e+00 -4.671625320e+00 3.04 -3.730865889e+00 -4.487122805e+00 -4.649431984e+00 3.06 -3.679534181e+00 -4.449942064e+00 -4.624945035e+00 3.08 -3.627794995e+00 -4.411169366e+00 -4.598308950e+00 3.10 -3.575725866e+00 -4.370936022e+00 -4.569661741e+00 3.12 -3.523399773e+00 -4.329360677e+00 -4.539135225e+00 3.14 -3.470885356e+00 -4.286556155e+00 -4.506855295e+00 3.16 -3.418247126e+00 -4.242629828e+00 -4.472942171e+00 3.18 -3.365545653e+00 -4.197683835e+00 -4.437510639e+00 3.20 -3.312837762e+00 -4.151815298e+00 -4.400670282e+00 3.22 -3.260176708e+00 -4.105116525e+00 -4.362525697e+00 3.24 -3.207612351e+00 -4.057675210e+00 -4.323176705e+00 3.26 -3.155191320e+00 -4.009574623e+00 -4.282718545e+00 3.28 -3.102957167e+00 -3.960893791e+00 -4.241242071e+00 3.30 -3.050950523e+00 -3.911707677e+00 -4.198833926e+00 3.32 -2.999209236e+00 -3.862087347e+00 -4.155576719e+00 3.34 -2.947768514e+00 -3.812100139e+00 -4.111549189e+00 3.36 -2.896661049e+00 -3.761809812e+00 -4.066826365e+00 3.38 -2.845917153e+00 -3.711276706e+00 -4.021479715e+00 3.40 -2.795564867e+00 -3.660557879e+00 -3.975577295e+00 3.42 -2.745630082e+00 -3.609707254e+00 -3.929183882e+00 3.44 -2.696136649e+00 -3.558775750e+00 -3.882361113e+00 3.46 -2.647106480e+00 -3.507811412e+00 -3.835167609e+00 3.48 -2.598559651e+00 -3.456859537e+00 -3.787660414e+00 3.50 -2.550514496e+00 -3.405962790e+00 -3.739924485e+00 3.52 -2.502987697e+00 -3.355161325e+00 -3.692084963e+00 3.54 -2.455994377e+00 -3.304492890e+00 -3.644049075e+00 3.56 -2.409548174e+00 -3.253992935e+00 -3.595777384e+00 3.58 -2.363661330e+00 -3.203694717e+00 -3.547429986e+00 3.60 -2.318344760e+00 -3.153629394e+00 -3.499047562e+00 3.62 -2.273608127e+00 -3.103826121e+00 -3.450668635e+00 3.64 -2.229459910e+00 -3.054312144e+00 -3.402329649e+00 3.66 -2.185907472e+00 -3.005112880e+00 -3.354065062e+00 3.68 -2.142957122e+00 -2.956252006e+00 -3.305907421e+00 3.70 -2.100614173e+00 -2.907751539e+00 -3.257887447e+00 3.72 -2.058883001e+00 -2.859631911e+00 -3.210034106e+00 3.74 -2.017767100e+00 -2.811912042e+00 -3.162374683e+00 3.76 -1.977269134e+00 -2.764609415e+00 -3.114934851e+00 3.78 -1.937390984e+00 -2.717740142e+00 -3.067738744e+00 3.80 -1.898133798e+00 -2.671319028e+00 -3.020809012e+00 3.82 -1.859498035e+00 -2.625359637e+00 -2.974166893e+00 3.84 -1.821483507e+00 -2.579874350e+00 -2.927832265e+00 3.86 -1.784089423e+00 -2.534874420e+00 -2.881823712e+00 3.88 -1.747314424e+00 -2.490370035e+00 -2.836158571e+00 3.90 -1.711156620e+00 -2.446370365e+00 -2.790852992e+00 3.92 -1.675613628e+00 -2.402883612e+00 -2.745921987e+00 3.94 -1.640682606e+00 -2.359917065e+00 -2.701379479e+00 3.96 -1.606360281e+00 -2.317477140e+00 -2.657238352e+00 3.98 -1.572642979e+00 -2.275569430e+00 -2.613510493e+00 4.00 -1.539526660e+00 -2.234198744e+00 -2.570206842e+00 4.02 -1.509402551e+00 -2.193369152e+00 -2.527337427e+00 4.04 -1.513463402e+00 -2.153084019e+00 -2.484911415e+00 4.06 -1.549398718e+00 -2.113346049e+00 -2.442937140e+00 4.08 -8.093700388e-01 -2.074157315e+00 -2.401422150e+00 4.10 -7.188463587e-01 -2.035519300e+00 -2.360373240e+00 4.12 -6.750298554e-01 -1.997432924e+00 -2.319796485e+00 4.14 -6.327267287e-01 -1.959898579e+00 -2.279697280e+00 4.16 -5.919673977e-01 -1.922916157e+00 -2.240080364e+00 4.18 -5.527724970e-01 -1.886485083e+00 -2.200949859e+00 4.20 -5.151530276e-01 -1.850604338e+00 -2.162309298e+00 4.22 -4.791106602e-01 -1.815272487e+00 -2.124161648e+00 4.24 -4.446381744e-01 -1.780487706e+00 -2.086509348e+00 4.26 -4.117200147e-01 -1.746705625e+00 -2.049354327e+00 4.28 -3.803329428e-01 -1.723247934e+00 -2.012698036e+00 4.30 -3.504467632e-01 -1.730737037e+00 -1.976541466e+00 4.32 -3.220251025e-01 -1.747560674e+00 -1.940885179e+00 4.34 -2.950262194e-01 -1.723512596e+00 -1.905729327e+00 4.36 -2.694038273e-01 -1.694291510e+00 -1.871073671e+00 4.38 -2.451079116e-01 -1.665498236e+00 -1.836917610e+00 4.40 -2.239523136e-01 -1.637130102e+00 -1.803260194e+00 4.42 -2.429062737e-01 -1.609184249e+00 -1.770100144e+00 4.44 -5.384663507e-01 -1.581657643e+00 -1.737435877e+00 4.46 -1.070557975e+00 -1.554547084e+00 -1.705265515e+00 4.48 -9.744101885e-01 -1.527849223e+00 -1.673586910e+00 4.50 -9.608454139e-01 -1.501560569e+00 -1.642397653e+00 4.52 -9.474295093e-01 -1.475677498e+00 -1.611695098e+00 4.54 -9.341632174e-01 -1.450196267e+00 -1.581476369e+00 4.56 -9.210471685e-01 -1.425113020e+00 -1.551738379e+00 4.58 -9.080818839e-01 -1.400423798e+00 -1.522477846e+00 4.60 -8.952677790e-01 -1.376124549e+00 -1.493691298e+00 4.62 -8.826051655e-01 -1.352211133e+00 -1.465375095e+00 4.64 -8.700942555e-01 -1.328679331e+00 -1.437525435e+00 4.66 -8.577351639e-01 -1.305524855e+00 -1.410138370e+00 4.68 -8.455279120e-01 -1.282743351e+00 -1.383209812e+00 4.70 -8.334724307e-01 -1.260330407e+00 -1.356735549e+00 4.72 -8.215685635e-01 -1.238281561e+00 -1.330711250e+00 4.74 -8.098160701e-01 -1.216592305e+00 -1.305132480e+00 4.76 -7.982146295e-01 -1.195258090e+00 -1.279994706e+00 4.78 -7.867638430e-01 -1.174274335e+00 -1.255293304e+00 4.80 -7.754632380e-01 -1.153636429e+00 -1.231023573e+00 4.82 -7.643122711e-01 -1.133339734e+00 -1.207180740e+00 4.84 -7.533103307e-01 -1.113379597e+00 -1.183759964e+00 4.86 -7.424567411e-01 -1.093751344e+00 -1.160756351e+00 4.88 -7.317507650e-01 -1.074450294e+00 -1.138164956e+00 4.90 -7.211916068e-01 -1.055471756e+00 -1.115980788e+00 4.92 -7.095715968e-01 -1.036232983e+00 -1.094896569e+00 4.94 -6.812983326e-01 -1.008714085e+00 -1.082569249e+00 4.96 -5.911626692e-01 -9.340428317e-01 -1.066919791e+00 4.98 -3.543963451e-01 -6.465851018e-01 -8.257084198e-01 5.00 -4.864326517e-22 -1.387209713e-21 -1.469302658e-21 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