# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Mendelev-M-I--Ni-Nb # implementation = 2022--Mendelev-M-I--Ni-Nb--LAMMPS--ipr1 # composition = Nb3Ni # 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 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 nan nan nan 1.02 nan nan nan 1.04 1.375989656e+05 nan nan 1.06 1.283727815e+05 nan nan 1.08 1.198197009e+05 nan nan 1.10 1.118798079e+05 nan nan 1.12 1.044993998e+05 nan nan 1.14 9.763035340e+04 nan nan 1.16 9.122932584e+04 1.269853537e+05 1.407832533e+05 1.18 8.525727753e+04 1.192131432e+05 1.323175745e+05 1.20 7.967882256e+04 1.119524919e+05 1.244090353e+05 1.22 7.446217933e+04 1.051625033e+05 1.170133026e+05 1.24 6.957867604e+04 9.880620777e+04 1.100901078e+05 1.26 6.500239083e+04 9.284977308e+04 1.036024106e+05 1.28 6.070957685e+04 8.726241039e+04 9.751644072e+04 1.30 5.667854640e+04 8.201602896e+04 9.180135363e+04 1.32 5.288972838e+04 7.708469568e+04 8.642904275e+04 1.34 4.932536411e+04 7.244461331e+04 8.137400630e+04 1.36 4.596922432e+04 6.807423159e+04 7.661305379e+04 1.38 4.280650905e+04 6.395427420e+04 7.212507196e+04 1.40 3.982359449e+04 6.006727040e+04 6.789101835e+04 1.42 3.700781811e+04 5.639727085e+04 6.389351060e+04 1.44 3.434750954e+04 5.292963714e+04 6.011650998e+04 1.46 3.183204672e+04 4.965094230e+04 5.654522340e+04 1.48 2.945173953e+04 4.654893518e+04 5.316604845e+04 1.50 2.719761730e+04 4.361217024e+04 4.996634582e+04 1.52 2.506140009e+04 4.082986034e+04 4.693432375e+04 1.54 2.303551732e+04 3.819189604e+04 4.405904133e+04 1.56 2.111303877e+04 3.568886287e+04 4.133041173e+04 1.58 1.928749964e+04 3.331207930e+04 3.873916463e+04 1.60 1.755626790e+04 3.105358772e+04 3.627664425e+04 1.62 1.594817454e+04 2.890602386e+04 3.393476856e+04 1.64 1.445844195e+04 2.686251905e+04 3.170607195e+04 1.66 1.307337880e+04 2.491670754e+04 2.958375275e+04 1.68 1.178143331e+04 2.306270123e+04 2.756167661e+04 1.70 1.057274485e+04 2.129503828e+04 2.563426880e+04 1.72 9.438846252e+03 1.960869560e+04 2.379628080e+04 1.74 8.372448974e+03 1.799939313e+04 2.204277114e+04 1.76 7.367267718e+03 1.648797296e+04 2.036911154e+04 1.78 6.417858759e+03 1.508069314e+04 1.877093559e+04 1.80 5.519482085e+03 1.376644969e+04 1.725229787e+04 1.82 4.667959251e+03 1.253564921e+04 1.583531248e+04 1.84 3.859565043e+03 1.137998437e+04 1.451152533e+04 1.86 3.090965512e+03 1.029223893e+04 1.327113862e+04 1.88 2.416081717e+03 9.266109385e+03 1.210571080e+04 1.90 1.879577045e+03 8.296063738e+03 1.100796129e+04 1.92 1.454485589e+03 7.377233197e+03 9.971603090e+03 1.94 1.118878208e+03 6.505323246e+03 8.991164995e+03 1.96 8.550067360e+02 5.676540156e+03 8.061850776e+03 1.98 6.485075406e+02 4.887529708e+03 7.179452519e+03 2.00 4.877551311e+02 4.135328256e+03 6.340278272e+03 2.02 3.633521990e+02 3.417327145e+03 5.541088257e+03 2.04 2.677153297e+02 2.744195582e+03 4.779004484e+03 2.06 1.947379868e+02 2.185609850e+03 4.051429345e+03 2.08 1.395163482e+02 1.733476899e+03 3.356008905e+03 2.10 9.812477878e+01 1.368526131e+03 2.706992752e+03 2.12 6.743203888e+01 1.074872594e+03 2.169147472e+03 2.14 4.495056054e+01 8.394241470e+02 1.731332352e+03 2.16 2.871290016e+01 6.513871031e+02 1.375865115e+03 2.18 1.717123774e+01 5.018698541e+02 1.088092362e+03 2.20 9.116011324e+00 3.835586373e+02 8.558790425e+02 2.22 3.609809812e+00 2.904476416e+02 6.691828058e+02 2.24 -6.681369841e-02 2.176139431e+02 5.196989988e+02 2.26 -2.459277523e+00 1.610304742e+02 4.005650241e+02 2.28 -3.975026061e+00 1.174101038e+02 3.061138318e+02 2.30 -4.913007893e+00 8.407594716e+01 2.316666377e+02 2.32 -5.484659623e+00 5.885981812e+01 1.733707985e+02 2.34 -5.835626579e+00 4.000514155e+01 1.280535666e+02 2.36 -6.063018991e+00 2.608862594e+01 9.310319551e+01 2.38 -6.225166281e+00 1.596680296e+01 6.638470048e+01 2.40 -6.351536944e+00 8.726558332e+00 4.615966507e+01 2.42 -6.452976099e+00 3.643942460e+00 3.101877325e+01 2.44 -6.534671861e+00 1.500622280e-01 1.982502281e+01 2.46 -6.600237976e+00 -2.197032675e+00 1.166609078e+01 2.48 -6.652012925e+00 -3.735974977e+00 5.814488791e+00 2.50 -6.691309499e+00 -4.721918269e+00 1.694214044e+00 2.52 -6.718655767e+00 -5.343017025e+00 -1.146963018e+00 2.54 -6.734646640e+00 -5.734193138e+00 -3.060630065e+00 2.56 -6.740980217e+00 -5.988550022e+00 -4.317066062e+00 2.58 -6.740460405e+00 -6.166613709e+00 -5.121117319e+00 2.60 -6.735914970e+00 -6.303627124e+00 -5.624737207e+00 2.62 -6.728494951e+00 -6.415727974e+00 -5.937657132e+00 2.64 -6.717666555e+00 -6.507621329e+00 -6.136285983e+00 2.66 -6.701740511e+00 -6.581525810e+00 -6.270788093e+00 2.68 -6.678803471e+00 -6.639668794e+00 -6.370914496e+00 2.70 -6.647648130e+00 -6.684245100e+00 -6.450880855e+00 2.72 -6.607945785e+00 -6.716868432e+00 -6.515850248e+00 2.74 -6.560410494e+00 -6.738643330e+00 -6.568830741e+00 2.76 -6.506489752e+00 -6.750584869e+00 -6.611985628e+00 2.78 -6.447395805e+00 -6.754304558e+00 -6.646759142e+00 2.80 -6.383901940e+00 -6.752009516e+00 -6.673975247e+00 2.82 -6.316573892e+00 -6.746214101e+00 -6.693918383e+00 2.84 -6.245887310e+00 -6.738957214e+00 -6.706573345e+00 2.86 -6.172238085e+00 -6.731102157e+00 -6.712316939e+00 2.88 -6.095960863e+00 -6.722459365e+00 -6.712062293e+00 2.90 -6.017428531e+00 -6.712090367e+00 -6.707098835e+00 2.92 -5.937091736e+00 -6.698839202e+00 -6.698670905e+00 2.94 -5.855439486e+00 -6.681812627e+00 -6.687441890e+00 2.96 -5.772964006e+00 -6.660402646e+00 -6.673719626e+00 2.98 -5.690149590e+00 -6.634247494e+00 -6.657548867e+00 3.00 -5.607376692e+00 -6.603192424e+00 -6.638631687e+00 3.02 -5.524792310e+00 -6.567156438e+00 -6.616756012e+00 3.04 -5.442376745e+00 -6.526028705e+00 -6.591902974e+00 3.06 -5.359941241e+00 -6.479683789e+00 -6.564217599e+00 3.08 -5.277242776e+00 -6.428032185e+00 -6.533951937e+00 3.10 -5.194179300e+00 -6.371080748e+00 -6.501341372e+00 3.12 -5.110782930e+00 -6.309006648e+00 -6.466507675e+00 3.14 -5.027193577e+00 -6.242259742e+00 -6.429444569e+00 3.16 -4.943615312e+00 -6.171515771e+00 -6.390057813e+00 3.18 -4.860210459e+00 -6.097477504e+00 -6.348188467e+00 3.20 -4.777053783e+00 -6.020834805e+00 -6.303630955e+00 3.22 -4.694146472e+00 -5.942257148e+00 -6.256169458e+00 3.24 -4.611430487e+00 -5.862386445e+00 -6.205654147e+00 3.26 -4.528801806e+00 -5.781813807e+00 -6.152017054e+00 3.28 -4.446135584e+00 -5.700935869e+00 -6.095260183e+00 3.30 -4.363304257e+00 -5.619865473e+00 -6.035444218e+00 3.32 -4.280186114e+00 -5.538472010e+00 -5.972680575e+00 3.34 -4.196680045e+00 -5.456451205e+00 -5.907126119e+00 3.36 -4.112717282e+00 -5.373486083e+00 -5.838880210e+00 3.38 -4.028262294e+00 -5.289413386e+00 -5.767934943e+00 3.40 -3.943311954e+00 -5.204219657e+00 -5.694188334e+00 3.42 -3.857892666e+00 -5.118012532e+00 -5.617460556e+00 3.44 -3.772054538e+00 -5.030990137e+00 -5.537589240e+00 3.46 -3.685861963e+00 -4.943361152e+00 -5.454554598e+00 3.48 -3.599384412e+00 -4.855291730e+00 -5.368473486e+00 3.50 -3.512703726e+00 -4.766902806e+00 -5.279586502e+00 3.52 -3.425926590e+00 -4.678277352e+00 -5.188240363e+00 3.54 -3.339185713e+00 -4.589472327e+00 -5.094845462e+00 3.56 -3.252638175e+00 -4.500538165e+00 -4.999816516e+00 3.58 -3.166462612e+00 -4.411540991e+00 -4.903573767e+00 3.60 -3.080855030e+00 -4.322575011e+00 -4.806562528e+00 3.62 -2.996023067e+00 -4.233773617e+00 -4.709275173e+00 3.64 -2.912178451e+00 -4.145300110e+00 -4.612228443e+00 3.66 -2.829527451e+00 -4.057318088e+00 -4.515888919e+00 3.68 -2.748259069e+00 -3.969978436e+00 -4.420662504e+00 3.70 -2.668530917e+00 -3.883411230e+00 -4.326895592e+00 3.72 -2.590462510e+00 -3.797731470e+00 -4.234875792e+00 3.74 -2.514148306e+00 -3.713044020e+00 -4.144832902e+00 3.76 -2.439662780e+00 -3.629442930e+00 -4.056940227e+00 3.78 -2.367062175e+00 -3.547010768e+00 -3.971316345e+00 3.80 -2.296388152e+00 -3.465818227e+00 -3.888027399e+00 3.82 -2.227673648e+00 -3.385923993e+00 -3.807090027e+00 3.84 -2.160951023e+00 -3.307374859e+00 -3.728475008e+00 3.86 -2.096252259e+00 -3.230206076e+00 -3.652111740e+00 3.88 -2.033591722e+00 -3.154441916e+00 -3.577893621e+00 3.90 -1.972960266e+00 -3.080096432e+00 -3.505684443e+00 3.92 -1.914324530e+00 -3.007174371e+00 -3.435325893e+00 3.94 -1.857626945e+00 -2.935672223e+00 -3.366646242e+00 3.96 -1.802786511e+00 -2.865579354e+00 -3.299470332e+00 3.98 -1.749700464e+00 -2.796879202e+00 -3.233630950e+00 4.00 -1.698246941e+00 -2.729550457e+00 -3.168980973e+00 4.02 -1.648288764e+00 -2.663568212e+00 -3.105392807e+00 4.04 -1.599678477e+00 -2.598905001e+00 -3.042745111e+00 4.06 -1.552264758e+00 -2.535531679e+00 -2.980921974e+00 4.08 -1.505900346e+00 -2.473418078e+00 -2.919814536e+00 4.10 -1.460451625e+00 -2.412533364e+00 -2.859322351e+00 4.12 -1.415810024e+00 -2.352846035e+00 -2.799354453e+00 4.14 -1.371905362e+00 -2.294323468e+00 -2.739830096e+00 4.16 -1.328721319e+00 -2.236930951e+00 -2.680679132e+00 4.18 -1.286311096e+00 -2.180630091e+00 -2.621841990e+00 4.20 -1.244771689e+00 -2.125376535e+00 -2.563269220e+00 4.22 -1.204185474e+00 -2.071116888e+00 -2.504920560e+00 4.24 -1.164613274e+00 -2.017784938e+00 -2.446763476e+00 4.26 -1.126097518e+00 -1.965302565e+00 -2.388771312e+00 4.28 -1.088664979e+00 -1.913587649e+00 -2.330923690e+00 4.30 -1.052329081e+00 -1.862557171e+00 -2.273208984e+00 4.32 -1.017091810e+00 -1.812129189e+00 -2.215624552e+00 4.34 -9.829452131e-01 -1.762225290e+00 -2.158176494e+00 4.36 -9.498725315e-01 -1.712776744e+00 -2.100879339e+00 4.38 -9.178489528e-01 -1.663737889e+00 -2.043755650e+00 4.40 -8.868420128e-01 -1.615093335e+00 -1.986835563e+00 4.42 -8.568116507e-01 -1.566862639e+00 -1.930156264e+00 4.44 -8.277099355e-01 -1.519101965e+00 -1.873761402e+00 4.46 -7.994804709e-01 -1.471882325e+00 -1.817700450e+00 4.48 -7.720575240e-01 -1.425272435e+00 -1.762028006e+00 4.50 -7.453693241e-01 -1.379337754e+00 -1.706803058e+00 4.52 -7.193539274e-01 -1.334140425e+00 -1.652088195e+00 4.54 -6.939645515e-01 -1.289739128e+00 -1.597948783e+00 4.56 -6.691676695e-01 -1.246188873e+00 -1.544452102e+00 4.58 -6.449410307e-01 -1.203540717e+00 -1.491666459e+00 4.60 -6.212717762e-01 -1.161841440e+00 -1.439660262e+00 4.62 -5.981546870e-01 -1.121133167e+00 -1.388501077e+00 4.64 -5.755904774e-01 -1.081452960e+00 -1.338254668e+00 4.66 -5.535843267e-01 -1.042832388e+00 -1.288984008e+00 4.68 -5.321443477e-01 -1.005297086e+00 -1.240748293e+00 4.70 -5.112804382e-01 -9.688663147e-01 -1.193601934e+00 4.72 -4.910030665e-01 -9.335525388e-01 -1.147593551e+00 4.74 -4.713223306e-01 -8.993610291e-01 -1.102764967e+00 4.76 -4.522471081e-01 -8.662895147e-01 -1.059150194e+00 4.78 -4.337845109e-01 -8.343278923e-01 -1.016774433e+00 4.80 -4.159389717e-01 -8.034580114e-01 -9.756530854e-01 4.82 -3.987114704e-01 -7.736535559e-01 -9.357907638e-01 4.84 -3.821045849e-01 -7.448800324e-01 -8.971803328e-01 4.86 -3.661078993e-01 -7.170948930e-01 -8.598019600e-01 4.88 -3.506677321e-01 -6.902478078e-01 -8.236221933e-01 4.90 -3.357572996e-01 -6.642811038e-01 -7.885933039e-01 4.92 -3.218610715e-01 -6.391303967e-01 -7.546550127e-01 4.94 -3.091890614e-01 -6.147254468e-01 -7.217371320e-01 4.96 -2.966381777e-01 -5.909912334e-01 -6.897611144e-01 4.98 -2.835116540e-01 -5.678493018e-01 -6.586418529e-01 5.00 -2.697171994e-01 -5.452194100e-01 -6.282899323e-01 5.02 -2.557050526e-01 -5.230219911e-01 -5.986151250e-01 5.04 -2.422826388e-01 -5.011862040e-01 -5.695382505e-01 5.06 -2.298566421e-01 -4.796582730e-01 -5.410034364e-01 5.08 -2.185583693e-01 -4.584050016e-01 -5.129831195e-01 5.10 -2.083686566e-01 -4.374172575e-01 -4.854830179e-01 5.12 -1.991975400e-01 -4.167125629e-01 -4.585456193e-01 5.14 -1.909219559e-01 -3.963219678e-01 -4.322300122e-01 5.16 -1.834226696e-01 -3.762747904e-01 -4.065886800e-01 5.18 -1.765472743e-01 -3.565981466e-01 -3.816658432e-01 5.20 -1.702067893e-01 -3.373178050e-01 -3.574981153e-01 5.22 -1.642310107e-01 -3.184590675e-01 -3.341150672e-01 5.24 -1.582825205e-01 -3.000453704e-01 -3.115399484e-01 5.26 -1.527226450e-01 -2.820970045e-01 -2.897899095e-01 5.28 -1.478264988e-01 -2.646322220e-01 -2.688769599e-01 5.30 -1.438624969e-01 -2.476667607e-01 -2.488082847e-01 5.32 -1.405876599e-01 -2.312129910e-01 -2.295866421e-01 5.34 -1.368445136e-01 -2.152865913e-01 -2.112108872e-01 5.36 -1.319325091e-01 -1.998840925e-01 -1.936756907e-01 5.38 -1.255382656e-01 -1.850382290e-01 -1.769745311e-01 5.40 -1.176185541e-01 -1.706317700e-01 -1.610976418e-01 5.42 -1.082456373e-01 -1.567835861e-01 -1.460298378e-01 5.44 -9.794007481e-02 -1.434766405e-01 -1.317587925e-01 5.46 -8.742594204e-02 -1.312910318e-01 -1.181715506e-01 5.48 -7.718093335e-02 -1.204411238e-01 -1.053479959e-01 5.50 -6.749989766e-02 -1.109121332e-01 -9.334455902e-02 5.52 -5.854775159e-02 -1.011746826e-01 -8.263324394e-02 5.54 -5.039959943e-02 -8.949796262e-02 -7.375646701e-02 5.56 -4.307061174e-02 -7.514930890e-02 -6.635192967e-02 5.58 -3.653778915e-02 -5.862133193e-02 -5.708047180e-02 5.60 -3.075536711e-02 -4.136312509e-02 -4.435918143e-02 5.62 -2.566529727e-02 -2.504355596e-02 -2.862428973e-02 5.64 -2.120396690e-02 -1.072043827e-02 -1.164776900e-02 5.66 -1.730651832e-02 1.167941994e-03 4.058744493e-03 5.68 -1.391100400e-02 1.055725312e-02 1.721064294e-02 5.70 -1.096072745e-02 1.759340760e-02 2.737521807e-02 5.72 -8.404821715e-03 2.252732181e-02 3.459733861e-02 5.74 -6.198201511e-03 2.565028221e-02 3.916352247e-02 5.76 -4.301161687e-03 2.725663728e-02 4.146014951e-02 5.78 -2.678794656e-03 2.762416803e-02 4.189355818e-02 5.80 -1.300345087e-03 2.700531953e-02 4.084911892e-02 5.82 -1.385792846e-04 2.562463430e-02 3.867351501e-02 5.84 8.307834309e-04 2.367933487e-02 3.566978249e-02 5.86 1.629551335e-03 2.134116480e-02 3.209851554e-02 5.88 2.277441325e-03 1.875840806e-02 2.818134335e-02 5.90 2.792357849e-03 1.605754733e-02 2.410459514e-02 5.92 3.190572278e-03 1.334436187e-02 2.002221940e-02 5.94 3.486807490e-03 1.070446060e-02 1.605769879e-02 5.96 3.694232580e-03 8.203343218e-03 1.230505379e-02 5.98 3.824371489e-03 5.886115009e-03 8.829172513e-03 6.00 3.886927353e-03 3.777149579e-03 5.665724368e-03