# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Fischer-F-Schmitz-G-Eich-S-M--Cu-Ni # implementation = 2019--Fischer-F--Cu-Ni--LAMMPS--ipr1 # composition = CuNi3 # 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 -1.875350541e+04 nan nan 0.90 -1.565353072e+04 nan nan 0.92 -1.282017599e+04 nan nan 0.94 -1.022349194e+04 nan nan 0.96 -7.838995518e+03 nan nan 0.98 -5.646522557e+03 -1.589464389e+04 -1.994375926e+04 1.00 -3.629100582e+03 -1.326397391e+04 -1.707357229e+04 1.02 -1.770669153e+03 -1.083841592e+04 -1.442750671e+04 1.04 -5.603177953e+01 -8.599188363e+03 -1.198333389e+04 1.06 5.157938365e+01 -6.529968985e+03 -9.721844244e+03 1.08 4.973190513e+01 -4.615399188e+03 -7.626924892e+03 1.10 4.819354188e+01 -2.840641362e+03 -5.684160445e+03 1.12 4.691872541e+01 -1.192695524e+03 -3.880743059e+03 1.14 4.586900895e+01 5.552291774e+01 -2.204703212e+03 1.16 4.501169588e+01 5.405947158e+01 -6.453176025e+02 1.18 4.432023615e+01 5.283393496e+01 5.246449615e+01 1.20 4.377316322e+01 5.181707908e+01 5.056125668e+01 1.22 4.335153985e+01 5.097908874e+01 4.894086250e+01 1.24 4.277087934e+01 5.029263743e+01 4.756798910e+01 1.26 4.217994468e+01 4.973696615e+01 4.641022037e+01 1.28 4.167562557e+01 4.929523487e+01 4.543905023e+01 1.30 4.124694301e+01 4.894994730e+01 4.462834808e+01 1.32 4.088372317e+01 4.663687365e+01 4.395411048e+01 1.34 4.057766380e+01 4.455888437e+01 4.339658654e+01 1.36 3.714795176e+01 4.270183503e+01 4.293973319e+01 1.38 3.357026450e+01 4.104484670e+01 4.256900118e+01 1.40 3.033240192e+01 3.956885448e+01 4.227115719e+01 1.42 4.751380212e+01 3.825565226e+01 4.203604997e+01 1.44 4.268771818e+01 3.708801050e+01 4.185735750e+01 1.46 3.829432983e+01 3.605068034e+01 4.173030419e+01 1.48 3.429023644e+01 3.513116143e+01 4.164917137e+01 1.50 3.063777211e+01 3.431947893e+01 4.160679260e+01 1.52 2.721780360e+01 3.135573465e+01 3.821854168e+01 1.54 2.408673933e+01 2.843000296e+01 3.489948125e+01 1.56 2.122728254e+01 4.499546463e+01 3.185153806e+01 1.58 1.861822496e+01 4.069667600e+01 2.905102577e+01 1.60 1.623938640e+01 3.674624386e+01 4.590030535e+01 1.62 1.407175716e+01 3.311162010e+01 4.161683960e+01 1.64 1.209794305e+01 2.976491241e+01 3.766613255e+01 1.66 1.030266277e+01 2.668193117e+01 3.402037366e+01 1.68 8.672399398e+00 2.384172825e+01 3.065539119e+01 1.70 7.194633007e+00 2.122633088e+01 2.755030601e+01 1.72 5.857484377e+00 1.882021915e+01 2.468687596e+01 1.74 4.649519631e+00 1.660942718e+01 2.204862396e+01 1.76 3.559716430e+00 1.458072637e+01 1.961999816e+01 1.78 2.577722050e+00 1.272134524e+01 1.738605347e+01 1.80 1.694146614e+00 1.101904197e+01 1.533251281e+01 1.82 9.008559828e-01 9.462224808e+00 1.344595506e+01 1.84 1.909307476e-01 8.040015404e+00 1.171406448e+01 1.86 -4.419727176e-01 6.742207720e+00 1.012573280e+01 1.88 -1.003757288e+00 5.559104576e+00 8.670795152e+00 1.90 -1.499868732e+00 4.481430001e+00 7.339875417e+00 1.92 -1.935324304e+00 3.500421727e+00 6.124393132e+00 1.94 -2.314805910e+00 2.607998016e+00 5.016500407e+00 1.96 -2.642916881e+00 1.796973532e+00 4.008813134e+00 1.98 -2.924399027e+00 1.061241346e+00 3.094017693e+00 2.00 -3.164120794e+00 3.956867514e-01 2.264761261e+00 2.02 -3.366883440e+00 -2.041259455e-01 1.513852015e+00 2.04 -3.537206176e+00 -7.423625566e-01 8.346537499e-01 2.06 -3.679150173e+00 -1.223114109e+00 2.213040406e-01 2.08 -3.796280184e+00 -1.650537092e+00 -3.314607022e-01 2.10 -3.891702724e+00 -2.028834800e+00 -8.283569786e-01 2.12 -3.968015972e+00 -2.362167316e+00 -1.273701701e+00 2.14 -4.027410907e+00 -2.654548437e+00 -1.671592491e+00 2.16 -4.071856254e+00 -2.909753487e+00 -2.025922049e+00 2.18 -4.103124705e+00 -3.131342613e+00 -2.340374136e+00 2.20 -4.122783023e+00 -3.322655747e+00 -2.618420466e+00 2.22 -4.132175356e+00 -3.486806682e+00 -2.863356481e+00 2.24 -4.132398936e+00 -3.626725553e+00 -3.078311534e+00 2.26 -4.124305599e+00 -3.745152105e+00 -3.266218988e+00 2.28 -4.108611447e+00 -3.844568058e+00 -3.429763208e+00 2.30 -4.086011060e+00 -3.927160215e+00 -3.571355147e+00 2.32 -4.057230551e+00 -3.994823363e+00 -3.693170730e+00 2.34 -4.023003759e+00 -4.049174292e+00 -3.797206280e+00 2.36 -3.984047533e+00 -4.091647655e+00 -3.885271486e+00 2.38 -3.941047750e+00 -4.123529402e+00 -3.958963471e+00 2.40 -3.894628787e+00 -4.145967006e+00 -4.019725275e+00 2.42 -3.845336390e+00 -4.159981488e+00 -4.068899263e+00 2.44 -3.793655254e+00 -4.166478936e+00 -4.107699280e+00 2.46 -3.740045790e+00 -4.166248409e+00 -4.137189379e+00 2.48 -3.684947965e+00 -4.159972123e+00 -4.158275960e+00 2.50 -3.628776740e+00 -4.148230358e+00 -4.171729792e+00 2.52 -3.571915058e+00 -4.131495337e+00 -4.178215986e+00 2.54 -3.514705392e+00 -4.110135279e+00 -4.178315634e+00 2.56 -3.457441427e+00 -4.084424109e+00 -4.172537628e+00 2.58 -3.400361682e+00 -4.054578601e+00 -4.161326984e+00 2.60 -3.343645387e+00 -4.020808404e+00 -4.145075920e+00 2.62 -3.287399949e+00 -3.983330457e+00 -4.124118180e+00 2.64 -3.231638890e+00 -3.942365328e+00 -4.098737500e+00 2.66 -3.176271833e+00 -3.898133812e+00 -4.069213463e+00 2.68 -3.121146710e+00 -3.850857611e+00 -4.035831813e+00 2.70 -3.066114882e+00 -3.800774574e+00 -3.998885101e+00 2.72 -3.011045917e+00 -3.748168259e+00 -3.958671996e+00 2.74 -2.955835247e+00 -3.693376705e+00 -3.915496493e+00 2.76 -2.900411504e+00 -3.636784674e+00 -3.869666995e+00 2.78 -2.844742071e+00 -3.578814308e+00 -3.821495754e+00 2.80 -2.788816424e+00 -3.519905040e+00 -3.771301148e+00 2.82 -2.732614892e+00 -3.460481237e+00 -3.719405977e+00 2.84 -2.676102405e+00 -3.400917012e+00 -3.666130881e+00 2.86 -2.619231909e+00 -3.341506627e+00 -3.611784338e+00 2.88 -2.561954398e+00 -3.282440833e+00 -3.556648896e+00 2.90 -2.504233198e+00 -3.223793941e+00 -3.500964029e+00 2.92 -2.446057228e+00 -3.165567152e+00 -3.444907641e+00 2.94 -2.387446578e+00 -3.107740785e+00 -3.388580518e+00 2.96 -2.328450434e+00 -3.050282188e+00 -3.331999322e+00 2.98 -2.269140520e+00 -2.993148375e+00 -3.275103656e+00 3.00 -2.209603767e+00 -2.936288724e+00 -3.217802092e+00 3.02 -2.149936400e+00 -2.879647644e+00 -3.160032515e+00 3.04 -2.090239571e+00 -2.823167115e+00 -3.101772942e+00 3.06 -2.030615525e+00 -2.766789021e+00 -3.043047656e+00 3.08 -1.971164866e+00 -2.710457288e+00 -2.983923302e+00 3.10 -1.911990009e+00 -2.654120049e+00 -2.924496405e+00 3.12 -1.853195701e+00 -2.597732298e+00 -2.864878226e+00 3.14 -1.794885207e+00 -2.541259666e+00 -2.805181254e+00 3.16 -1.737156931e+00 -2.484683825e+00 -2.745509017e+00 3.18 -1.680101693e+00 -2.428009186e+00 -2.685949004e+00 3.20 -1.623800620e+00 -2.371261715e+00 -2.626568834e+00 3.22 -1.568324628e+00 -2.314478854e+00 -2.567424254e+00 3.24 -1.513734392e+00 -2.257708613e+00 -2.508568621e+00 3.26 -1.460079726e+00 -2.201009465e+00 -2.450053641e+00 3.28 -1.407402138e+00 -2.144448817e+00 -2.391929275e+00 3.30 -1.355739331e+00 -2.088100671e+00 -2.334243639e+00 3.32 -1.305125968e+00 -2.032043077e+00 -2.277042914e+00 3.34 -1.255593780e+00 -1.976355737e+00 -2.220371251e+00 3.36 -1.207171677e+00 -1.921117895e+00 -2.164270707e+00 3.38 -1.159885835e+00 -1.866406441e+00 -2.108781193e+00 3.40 -1.113759780e+00 -1.812294388e+00 -2.053940441e+00 3.42 -1.068814453e+00 -1.758850922e+00 -1.999783999e+00 3.44 -1.025068252e+00 -1.706140786e+00 -1.946345249e+00 3.46 -9.825370639e-01 -1.654223084e+00 -1.893655428e+00 3.48 -9.412342749e-01 -1.603150257e+00 -1.841743641e+00 3.50 -9.011707659e-01 -1.552967192e+00 -1.790636691e+00 3.52 -8.623548963e-01 -1.503710442e+00 -1.740358435e+00 3.54 -8.247924742e-01 -1.455407635e+00 -1.690929225e+00 3.56 -7.884867221e-01 -1.408078495e+00 -1.642365426e+00 3.58 -7.534382324e-01 -1.361737214e+00 -1.594679000e+00 3.60 -7.196449239e-01 -1.316393565e+00 -1.547877174e+00 3.62 -6.871019930e-01 -1.272054201e+00 -1.501962340e+00 3.64 -6.558018750e-01 -1.228723064e+00 -1.456932314e+00 3.66 -6.257342033e-01 -1.186401602e+00 -1.412781186e+00 3.68 -5.968857779e-01 -1.145088977e+00 -1.369501947e+00 3.70 -5.692405534e-01 -1.104782285e+00 -1.327086822e+00 3.72 -5.427796172e-01 -1.065476750e+00 -1.285526485e+00 3.74 -5.174812207e-01 -1.027165920e+00 -1.244810906e+00 3.76 -4.933207744e-01 -9.898418514e-01 -1.204929973e+00 3.78 -4.702709177e-01 -9.534952695e-01 -1.165873806e+00 3.80 -4.483015797e-01 -9.181157294e-01 -1.127632801e+00 3.82 -4.273800385e-01 -8.836917554e-01 -1.090197524e+00 3.84 -4.074710959e-01 -8.502109678e-01 -1.053558533e+00 3.86 -3.885371506e-01 -8.176602012e-01 -1.017706196e+00 3.88 -3.705383656e-01 -7.860256043e-01 -9.826305366e-01 3.90 -3.534329700e-01 -7.552927360e-01 -9.483211138e-01 3.92 -3.371773794e-01 -7.254466414e-01 -9.147670128e-01 3.94 -3.217263692e-01 -6.964719304e-01 -8.819572612e-01 3.96 -3.070335914e-01 -6.683528412e-01 -8.498811348e-01 3.98 -2.930523155e-01 -6.410732965e-01 -8.185282705e-01 4.00 -2.797352838e-01 -6.146169646e-01 -7.878887460e-01 4.02 -2.670328106e-01 -5.889673048e-01 -7.579531551e-01 4.04 -2.548964185e-01 -5.641076252e-01 -7.287126540e-01 4.06 -2.432790250e-01 -5.400211288e-01 -7.001590078e-01 4.08 -2.321353453e-01 -5.166909670e-01 -6.722846134e-01 4.10 -2.214222215e-01 -4.941003190e-01 -6.450825042e-01 4.12 -2.110983134e-01 -4.722324023e-01 -6.185463665e-01 4.14 -2.011255483e-01 -4.510706270e-01 -5.926704992e-01 4.16 -1.914688761e-01 -4.305985996e-01 -5.674498261e-01 4.18 -1.820984513e-01 -4.108002050e-01 -5.428798197e-01 4.20 -1.729900732e-01 -3.916597912e-01 -5.189565158e-01 4.22 -1.641240929e-01 -3.731621350e-01 -4.956763863e-01 4.24 -1.554904668e-01 -3.552925645e-01 -4.730363568e-01 4.26 -1.470949521e-01 -3.380370604e-01 -4.510337202e-01 4.28 -1.389244252e-01 -3.213821884e-01 -4.296659784e-01 4.30 -1.309197078e-01 -3.053152033e-01 -4.089309429e-01 4.32 -1.229999948e-01 -2.898240131e-01 -3.888265394e-01 4.34 -1.152717937e-01 -2.748967776e-01 -3.693506212e-01 4.36 -1.079755506e-01 -2.605217318e-01 -3.505011348e-01 4.38 -1.012692823e-01 -2.466880825e-01 -3.322759875e-01 4.40 -9.495869638e-02 -2.333839707e-01 -3.146726756e-01 4.42 -8.869396124e-02 -2.205965636e-01 -2.976883086e-01 4.44 -8.223812343e-02 -2.083233106e-01 -2.813198764e-01 4.46 -7.553362571e-02 -1.965288990e-01 -2.655648299e-01 4.48 -6.873543967e-02 -1.851446886e-01 -2.504187057e-01 4.50 -6.196574526e-02 -1.742774284e-01 -2.358751767e-01 4.52 -5.533819393e-02 -1.640762451e-01 -2.219279404e-01 4.54 -4.895651521e-02 -1.544047339e-01 -2.085706532e-01 4.56 -4.283690592e-02 -1.450252929e-01 -1.957958670e-01 4.58 -3.697740500e-02 -1.358454148e-01 -1.835966925e-01 4.60 -3.155937278e-02 -1.269313548e-01 -1.719631319e-01 4.62 -2.668991764e-02 -1.183239118e-01 -1.608944903e-01 4.64 -2.241057148e-02 -1.100449001e-01 -1.503914343e-01 4.66 -1.871471113e-02 -1.020894944e-01 -1.403953697e-01 4.68 -1.556377634e-02 -9.451371528e-02 -1.308383293e-01 4.70 -1.290116110e-02 -8.739064637e-02 -1.216910457e-01 4.72 -1.066307799e-02 -8.081619055e-02 -1.131319776e-01 4.74 -8.786225404e-03 -7.480879785e-02 -1.052898815e-01 4.76 -7.212542021e-03 -6.925843304e-02 -9.819505498e-02 4.78 -5.891609548e-03 -6.405778443e-02 -9.161615569e-02 4.80 -4.781354814e-03 -5.912242723e-02 -8.532362802e-02 4.82 -3.847655145e-03 -5.438654236e-02 -7.916772479e-02 4.84 -3.063332353e-03 -4.983263835e-02 -7.306455107e-02 4.86 -2.406883120e-03 -4.547776666e-02 -6.706257735e-02 4.88 -1.861169057e-03 -4.132274013e-02 -6.121435967e-02 4.90 -1.412191998e-03 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