# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Mendelev-M-I--Ni-Al # implementation = 2022--Mendelev-M-I--Ni-Al--LAMMPS--ipr1 # composition = Al3Ni # 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 2022-10-04 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 6.752298449e+05 nan nan 1.02 6.229943966e+05 nan nan 1.04 5.747157812e+05 nan nan 1.06 5.300278889e+05 nan nan 1.08 4.886040662e+05 nan nan 1.10 4.501525262e+05 6.534281567e+05 nan 1.12 4.144122459e+05 6.069212599e+05 6.811503387e+05 1.14 3.811494835e+05 5.636340449e+05 6.340029488e+05 1.16 3.501546218e+05 5.232938601e+05 5.900643581e+05 1.18 3.212391210e+05 4.856550284e+05 5.490669673e+05 1.20 2.942328752e+05 4.504957831e+05 5.107693032e+05 1.22 2.689819745e+05 4.176159854e+05 4.749531748e+05 1.24 2.453471432e+05 3.868346656e+05 4.414214581e+05 1.26 2.232022092e+05 3.579881778e+05 4.099959003e+05 1.28 2.024325342e+05 3.309279870e+05 3.805150011e+05 1.30 1.829336088e+05 3.055188469e+05 3.528318550e+05 1.32 1.646102630e+05 2.816376392e+05 3.268124570e+05 1.34 1.473757863e+05 2.591721636e+05 3.023344447e+05 1.36 1.311511484e+05 2.380198647e+05 2.792858425e+05 1.38 1.158641501e+05 2.180868388e+05 2.575642486e+05 1.40 1.014487031e+05 1.992869962e+05 2.370759431e+05 1.42 8.784437145e+04 1.815413577e+05 2.177350520e+05 1.44 7.499949530e+04 1.647774214e+05 1.994629086e+05 1.46 6.303911295e+04 1.489285768e+05 1.821873533e+05 1.48 5.195168856e+04 1.339337119e+05 1.658420247e+05 1.50 4.162645178e+04 1.197367790e+05 1.503658261e+05 1.52 3.197386734e+04 1.062862474e+05 1.357025086e+05 1.54 2.373926165e+04 9.353461102e+04 1.218001490e+05 1.56 1.758651444e+04 8.143784629e+04 1.086107144e+05 1.58 1.299767405e+04 7.000285972e+04 9.608970392e+04 1.60 9.580081875e+03 5.934616887e+04 8.419584815e+04 1.62 7.039208936e+03 4.939039566e+04 7.290757800e+04 1.64 5.154067074e+03 4.005526823e+04 6.234738506e+04 1.66 3.758838789e+03 3.127458671e+04 5.247386717e+04 1.68 2.729125506e+03 2.379750960e+04 4.320877179e+04 1.70 1.971637724e+03 1.807705874e+04 3.448746295e+04 1.72 1.416470002e+03 1.370458982e+04 2.655669769e+04 1.74 1.011296363e+03 1.036633844e+04 2.034300267e+04 1.76 7.169986308e+02 7.821268883e+03 1.555584727e+04 1.78 5.043801027e+02 5.884163430e+03 1.187145256e+04 1.80 3.516963214e+02 4.412682275e+03 9.039268879e+03 1.82 2.428162356e+02 3.297434470e+03 6.865358553e+03 1.84 1.657718805e+02 2.454363323e+03 5.199564979e+03 1.86 1.117162684e+02 1.818905762e+03 3.925615448e+03 1.88 7.414619104e+01 1.341504010e+03 2.953500306e+03 1.90 4.830535286e+01 9.841568037e+02 2.213569579e+03 1.92 3.073630510e+01 7.177663145e+02 1.651955477e+03 1.94 1.894229139e+01 5.200869245e+02 1.227029971e+03 1.96 1.113490686e+01 3.741274095e+02 9.066599829e+02 1.98 6.044499237e+00 2.669500386e+02 6.660724543e+02 2.00 2.777700005e+00 1.887315695e+02 4.861957665e+02 2.02 7.140634231e-01 1.320351975e+02 3.523715621e+02 2.04 -5.725283315e-01 9.124964759e+01 2.533555810e+02 2.06 -1.370488573e+00 6.215734445e+01 1.805419364e+02 2.08 -1.871608549e+00 4.160060393e+01 1.273608832e+02 2.10 -2.200545048e+00 2.722574307e+01 8.881125438e+01 2.12 -2.435886429e+00 1.728725844e+01 6.109844615e+01 2.14 -2.624957699e+00 1.049828222e+01 4.135456982e+01 2.16 -2.794163165e+00 5.916977578e+00 2.742242003e+01 2.18 -2.956401825e+00 2.860877527e+00 1.768941193e+01 2.20 -3.116235622e+00 8.415630626e-01 1.095929574e+01 2.22 -3.269966953e+00 -4.782315778e-01 6.363641245e+00 2.24 -3.412612879e+00 -1.335283555e+00 3.265977238e+00 2.26 -3.541532893e+00 -1.899591802e+00 1.195057993e+00 2.28 -3.653902903e+00 -2.284994727e+00 -1.840511894e-01 2.30 -3.747460263e+00 -2.565134576e+00 -1.104751901e+00 2.32 -3.820856748e+00 -2.785308823e+00 -1.726618201e+00 2.34 -3.873796466e+00 -2.971403439e+00 -2.156811263e+00 2.36 -3.906924673e+00 -3.136567577e+00 -2.465734157e+00 2.38 -3.921680840e+00 -3.286050632e+00 -2.698620197e+00 2.40 -3.921430788e+00 -3.420723522e+00 -2.884000499e+00 2.42 -3.911028656e+00 -3.539602995e+00 -3.039669427e+00 2.44 -3.894122996e+00 -3.641547248e+00 -3.176521178e+00 2.46 -3.873003433e+00 -3.726208134e+00 -3.300621960e+00 2.48 -3.849263518e+00 -3.794251109e+00 -3.414129455e+00 2.50 -3.823986656e+00 -3.847234979e+00 -3.517176147e+00 2.52 -3.798048114e+00 -3.887232066e+00 -3.609685067e+00 2.54 -3.772153399e+00 -3.916049653e+00 -3.691725243e+00 2.56 -3.746760306e+00 -3.934935645e+00 -3.763459892e+00 2.58 -3.722039008e+00 -3.944532503e+00 -3.825101011e+00 2.60 -3.697760641e+00 -3.945210700e+00 -3.876838023e+00 2.62 -3.673052654e+00 -3.938411142e+00 -3.918705120e+00 2.64 -3.646432584e+00 -3.926430093e+00 -3.950437996e+00 2.66 -3.616362691e+00 -3.910867506e+00 -3.971376496e+00 2.68 -3.581726065e+00 -3.892268170e+00 -3.981326449e+00 2.70 -3.542216123e+00 -3.870451830e+00 -3.981390126e+00 2.72 -3.498298911e+00 -3.845162532e+00 -3.973165510e+00 2.74 -3.450729711e+00 -3.816399542e+00 -3.957936563e+00 2.76 -3.400476303e+00 -3.784454737e+00 -3.936764648e+00 2.78 -3.348679919e+00 -3.749777230e+00 -3.910660820e+00 2.80 -3.296547528e+00 -3.712856346e+00 -3.880736193e+00 2.82 -3.245187076e+00 -3.674277723e+00 -3.848298116e+00 2.84 -3.195302777e+00 -3.634687453e+00 -3.814795772e+00 2.86 -3.146916017e+00 -3.594712967e+00 -3.781690731e+00 2.88 -3.099723448e+00 -3.554908406e+00 -3.750271117e+00 2.90 -3.053424185e+00 -3.515702352e+00 -3.721409149e+00 2.92 -3.007741828e+00 -3.477345631e+00 -3.695217947e+00 2.94 -2.962434417e+00 -3.439920361e+00 -3.670888956e+00 2.96 -2.917321393e+00 -3.403398255e+00 -3.647011987e+00 2.98 -2.872293611e+00 -3.367694606e+00 -3.621945056e+00 3.00 -2.827315800e+00 -3.332746590e+00 -3.594355051e+00 3.02 -2.782427312e+00 -3.298640629e+00 -3.563517915e+00 3.04 -2.737733973e+00 -3.265516688e+00 -3.529193950e+00 3.06 -2.693393243e+00 -3.233382934e+00 -3.491344367e+00 3.08 -2.649601732e+00 -3.202124941e+00 -3.450121019e+00 3.10 -2.606581509e+00 -3.171540249e+00 -3.405872075e+00 3.12 -2.564564718e+00 -3.141373357e+00 -3.359134862e+00 3.14 -2.523776409e+00 -3.111346888e+00 -3.310600509e+00 3.16 -2.484415377e+00 -3.081183660e+00 -3.261054367e+00 3.18 -2.446632646e+00 -3.050614857e+00 -3.211296668e+00 3.20 -2.410507099e+00 -3.019368964e+00 -3.162042368e+00 3.22 -2.376021536e+00 -2.987144693e+00 -3.113814419e+00 3.24 -2.343078126e+00 -2.953666633e+00 -3.066987515e+00 3.26 -2.311528507e+00 -2.918752694e+00 -3.021884522e+00 3.28 -2.281178973e+00 -2.882312112e+00 -2.978760605e+00 3.30 -2.251806124e+00 -2.844421949e+00 -2.937801537e+00 3.32 -2.223169383e+00 -2.805347844e+00 -2.899116682e+00 3.34 -2.195021310e+00 -2.765510810e+00 -2.862729884e+00 3.36 -2.167118843e+00 -2.725425224e+00 -2.828575967e+00 3.38 -2.139234907e+00 -2.685603138e+00 -2.796503107e+00 3.40 -2.111169657e+00 -2.646419393e+00 -2.766281111e+00 3.42 -2.082760535e+00 -2.607989710e+00 -2.737612677e+00 3.44 -2.053890231e+00 -2.570304886e+00 -2.710137196e+00 3.46 -2.024491521e+00 -2.533349511e+00 -2.683441229e+00 3.48 -1.994547693e+00 -2.497105480e+00 -2.657078342e+00 3.50 -1.964087938e+00 -2.461550479e+00 -2.630592126e+00 3.52 -1.933196057e+00 -2.426656590e+00 -2.603541118e+00 3.54 -1.902012086e+00 -2.392389158e+00 -2.575524460e+00 3.56 -1.870714990e+00 -2.358706017e+00 -2.546206942e+00 3.58 -1.839494728e+00 -2.325557249e+00 -2.515341947e+00 3.60 -1.808512467e+00 -2.292885622e+00 -2.482790639e+00 3.62 -1.777849159e+00 -2.260627872e+00 -2.448535601e+00 3.64 -1.747498355e+00 -2.228717043e+00 -2.412686865e+00 3.66 -1.717433157e+00 -2.197086056e+00 -2.375478179e+00 3.68 -1.687622292e+00 -2.165672744e+00 -2.337251558e+00 3.70 -1.658030363e+00 -2.134424776e+00 -2.298427618e+00 3.72 -1.628618240e+00 -2.103297091e+00 -2.259459050e+00 3.74 -1.599343649e+00 -2.072249613e+00 -2.220764507e+00 3.76 -1.570161954e+00 -2.041248074e+00 -2.182640267e+00 3.78 -1.541027184e+00 -2.010264851e+00 -2.145196143e+00 3.80 -1.511893288e+00 -1.979279612e+00 -2.108465391e+00 3.82 -1.482715674e+00 -1.948279726e+00 -2.072475629e+00 3.84 -1.453453014e+00 -1.917260387e+00 -2.037250845e+00 3.86 -1.424069366e+00 -1.886224371e+00 -2.002811299e+00 3.88 -1.394536623e+00 -1.855181387e+00 -1.969173394e+00 3.90 -1.364837302e+00 -1.824146933e+00 -1.936349512e+00 3.92 -1.334967713e+00 -1.793140592e+00 -1.904347821e+00 3.94 -1.304940074e+00 -1.762183701e+00 -1.873172047e+00 3.96 -1.274772101e+00 -1.731296298e+00 -1.842821238e+00 3.98 -1.244476808e+00 -1.700493275e+00 -1.813289516e+00 4.00 -1.214063487e+00 -1.669780439e+00 -1.784565824e+00 4.02 -1.183539561e+00 -1.639158996e+00 -1.756633705e+00 4.04 -1.152912316e+00 -1.608633655e+00 -1.729471100e+00 4.06 -1.122190482e+00 -1.578214001e+00 -1.703050206e+00 4.08 -1.091385681e+00 -1.547915053e+00 -1.677337412e+00 4.10 -1.060513716e+00 -1.517757826e+00 -1.652293321e+00 4.12 -1.029595697e+00 -1.487769877e+00 -1.627872898e+00 4.14 -9.986589978e-01 -1.457985854e+00 -1.604025775e+00 4.16 -9.677380284e-01 -1.428448017e+00 -1.580696728e+00 4.18 -9.368748122e-01 -1.399205899e+00 -1.557826367e+00 4.20 -9.061193560e-01 -1.370310499e+00 -1.535352074e+00 4.22 -8.755297946e-01 -1.341809660e+00 -1.513209227e+00 4.24 -8.451723065e-01 -1.313747174e+00 -1.491332742e+00 4.26 -8.151207698e-01 -1.286161863e+00 -1.469658880e+00 4.28 -7.854561441e-01 -1.259086408e+00 -1.448125694e+00 4.30 -7.562655890e-01 -1.232545875e+00 -1.426672161e+00 4.32 -7.276412363e-01 -1.206555950e+00 -1.405238591e+00 4.34 -6.996786869e-01 -1.181120851e+00 -1.383767251e+00 4.36 -6.724751150e-01 -1.156230902e+00 -1.362202973e+00 4.38 -6.461270300e-01 -1.131859754e+00 -1.340493727e+00 4.40 -6.207276394e-01 -1.107961227e+00 -1.318591155e+00 4.42 -5.963638185e-01 -1.084465765e+00 -1.296451046e+00 4.44 -5.731125947e-01 -1.061279236e+00 -1.274033747e+00 4.46 -5.510372328e-01 -1.038299166e+00 -1.251304493e+00 4.48 -5.301827485e-01 -1.015428941e+00 -1.228233648e+00 4.50 -5.105709766e-01 -9.925805113e-01 -1.204796834e+00 4.52 -4.921950699e-01 -9.696760262e-01 -1.180974941e+00 4.54 -4.750134981e-01 -9.466490908e-01 -1.156754002e+00 4.56 -4.589431694e-01 -9.234457003e-01 -1.132124915e+00 4.58 -4.438539662e-01 -9.000248719e-01 -1.107082992e+00 4.60 -4.295891874e-01 -8.763590249e-01 -1.081627331e+00 4.62 -4.159950930e-01 -8.524341164e-01 -1.055760452e+00 4.64 -4.029282127e-01 -8.282495919e-01 -1.029490703e+00 4.66 -3.902576493e-01 -8.038181447e-01 -1.002834435e+00 4.68 -3.778660260e-01 -7.791653541e-01 -9.758165961e-01 4.70 -3.656519789e-01 -7.543291805e-01 -9.484712023e-01 4.72 -3.535325794e-01 -7.293593758e-01 -9.208417974e-01 4.74 -3.414337541e-01 -7.043168153e-01 -8.929818842e-01 4.76 -3.293149971e-01 -6.792727920e-01 -8.649553486e-01 4.78 -3.170986993e-01 -6.543082410e-01 -8.368368344e-01 4.80 -3.047455242e-01 -6.295129968e-01 -8.087121125e-01 4.82 -2.923946410e-01 -6.049846282e-01 -7.806778647e-01 4.84 -2.801462280e-01 -5.808236524e-01 -7.528358921e-01 4.86 -2.681289852e-01 -5.571284248e-01 -7.252868166e-01 4.88 -2.561590744e-01 -5.339934520e-01 -6.981287797e-01 4.90 -2.439957762e-01 -5.115079539e-01 -6.714564668e-01 4.92 -2.315438751e-01 -4.897543259e-01 -6.453598578e-01 4.94 -2.188099236e-01 -4.688066391e-01 -6.199227954e-01 4.96 -2.058674144e-01 -4.487291500e-01 -5.952212201e-01 4.98 -1.928255141e-01 -4.295741925e-01 -5.713212223e-01 5.00 -1.799475474e-01 -4.113809587e-01 -5.482767553e-01 5.02 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