# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Deluigi-O-R-Pasianot-R-C-Valencia-F-J-et-al--Fe-Ni-Cr-Co-Cu # implementation = 2021--Deluigi-O-R--Fe-Ni-Cr-Co-Cu--LAMMPS--ipr1 # composition = CrNi3 # 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 -1.344664752e+02 nan nan 0.92 -1.314874869e+02 nan nan 0.94 -1.283577677e+02 nan nan 0.96 -1.253634542e+02 nan nan 0.98 -1.225161377e+02 nan nan 1.00 -1.197178467e+02 nan nan 1.02 -1.170363845e+02 -1.297625453e+02 -1.347796742e+02 1.04 -1.145425914e+02 -1.267881082e+02 -1.317948560e+02 1.06 -1.121639408e+02 -1.240810778e+02 -1.290509054e+02 1.08 -1.097915848e+02 -1.217175015e+02 -1.263448463e+02 1.10 -1.073958767e+02 -1.195636972e+02 -1.235579233e+02 1.12 -1.049917956e+02 -1.174295834e+02 -1.207002466e+02 1.14 -1.026295338e+02 -1.152212637e+02 -1.178709748e+02 1.16 -1.003163856e+02 -1.129062078e+02 -1.151981166e+02 1.18 -9.806646236e+01 -1.105261957e+02 -1.127800955e+02 1.20 -9.581170543e+01 -1.081785692e+02 -1.106885409e+02 1.22 -9.341286930e+01 -1.059591485e+02 -1.089294438e+02 1.24 -9.072883693e+01 -1.039366322e+02 -1.073418699e+02 1.26 -8.765657030e+01 -1.020799581e+02 -1.057689705e+02 1.28 -8.418622239e+01 -1.003079597e+02 -1.040701132e+02 1.30 -8.037854575e+01 -9.848899109e+01 -1.021861407e+02 1.32 -7.629653384e+01 -9.653571381e+01 -1.001352937e+02 1.34 -7.198875002e+01 -9.438968707e+01 -9.792714160e+01 1.36 -6.751464691e+01 -9.200112476e+01 -9.556464548e+01 1.38 -6.292950549e+01 -8.935048831e+01 -9.306275707e+01 1.40 -5.827138812e+01 -8.644163191e+01 -9.042759206e+01 1.42 -5.355310545e+01 -8.325903095e+01 -8.766088881e+01 1.44 -4.879852324e+01 -7.977614746e+01 -8.474772430e+01 1.46 -4.403882124e+01 -7.597219890e+01 -8.162026593e+01 1.48 -3.930371812e+01 -7.184168382e+01 -7.825253802e+01 1.50 -3.461072256e+01 -6.739792751e+01 -7.465757063e+01 1.52 -2.997663379e+01 -6.267883515e+01 -7.084765378e+01 1.54 -2.543512952e+01 -5.773706093e+01 -6.683821096e+01 1.56 -2.102817800e+01 -5.263951627e+01 -6.265914998e+01 1.58 -1.679761690e+01 -4.746343928e+01 -5.835199768e+01 1.60 -1.277317560e+01 -4.228537393e+01 -5.396509126e+01 1.62 -8.971239912e+00 -3.717286582e+01 -4.953168479e+01 1.64 -5.874962714e+00 -3.219504620e+01 -4.507483798e+01 1.66 -3.682162952e+00 -2.742558828e+01 -4.061674903e+01 1.68 -2.273530215e+00 -2.291277608e+01 -3.618152950e+01 1.70 -1.445776297e+00 -1.866980655e+01 -3.179657633e+01 1.72 -1.031868169e+00 -1.470459914e+01 -2.748732324e+01 1.74 -9.004703139e-01 -1.102332170e+01 -2.328017831e+01 1.76 -9.562188641e-01 -7.670803837e+00 -1.921740026e+01 1.78 -1.129172483e+00 -5.136908424e+00 -1.533867239e+01 1.80 -1.366739270e+00 -3.410484301e+00 -1.167152826e+01 1.82 -1.630571646e+00 -2.277566566e+00 -8.259844756e+00 1.84 -1.895537554e+00 -1.576692533e+00 -5.596581375e+00 1.86 -2.146367526e+00 -1.186109286e+00 -3.751898662e+00 1.88 -2.376078263e+00 -1.014841615e+00 -2.510524915e+00 1.90 -2.586375058e+00 -9.946083303e-01 -1.707687465e+00 1.92 -2.781210382e+00 -1.074969192e+00 -1.220444660e+00 1.94 -2.962260093e+00 -1.221970806e+00 -9.592127467e-01 1.96 -3.128710820e+00 -1.411790558e+00 -8.597093106e-01 1.98 -3.278902155e+00 -1.625991253e+00 -8.747364874e-01 2.00 -3.413895183e+00 -1.852510243e+00 -9.719386231e-01 2.02 -3.536116931e+00 -2.083215087e+00 -1.129388039e+00 2.04 -3.647195182e+00 -2.311044049e+00 -1.329052329e+00 2.06 -3.747681115e+00 -2.531604090e+00 -1.557237859e+00 2.08 -3.837552770e+00 -2.742050474e+00 -1.801834273e+00 2.10 -3.916932082e+00 -2.940827396e+00 -2.050313047e+00 2.12 -3.986290986e+00 -3.128664560e+00 -2.293126982e+00 2.14 -4.046705498e+00 -3.305739095e+00 -2.525484507e+00 2.16 -4.098870821e+00 -3.471128478e+00 -2.747038659e+00 2.18 -4.142966511e+00 -3.623391737e+00 -2.957984608e+00 2.20 -4.178478074e+00 -3.759557916e+00 -3.157747297e+00 2.22 -4.204813792e+00 -3.877233967e+00 -3.344833981e+00 2.24 -4.221597425e+00 -3.976499790e+00 -3.518771877e+00 2.26 -4.227868137e+00 -4.058349457e+00 -3.677886854e+00 2.28 -4.223363686e+00 -4.124121900e+00 -3.820340836e+00 2.30 -4.208862936e+00 -4.175588049e+00 -3.944999569e+00 2.32 -4.185315257e+00 -4.215099943e+00 -4.051365753e+00 2.34 -4.153746174e+00 -4.244675963e+00 -4.139707414e+00 2.36 -4.115227468e+00 -4.265929222e+00 -4.211076266e+00 2.38 -4.070728915e+00 -4.280118766e+00 -4.267259509e+00 2.40 -4.020969018e+00 -4.287869677e+00 -4.310331531e+00 2.42 -3.966185088e+00 -4.289387785e+00 -4.342168003e+00 2.44 -3.906703031e+00 -4.284733583e+00 -4.364587609e+00 2.46 -3.843016338e+00 -4.274325843e+00 -4.379102572e+00 2.48 -3.775634401e+00 -4.259238284e+00 -4.386247649e+00 2.50 -3.705283464e+00 -4.240726646e+00 -4.386442362e+00 2.52 -3.632600645e+00 -4.219051377e+00 -4.379484108e+00 2.54 -3.558084787e+00 -4.193791579e+00 -4.364992699e+00 2.56 -3.482220097e+00 -4.164423620e+00 -4.343109912e+00 2.58 -3.405230972e+00 -4.130511411e+00 -4.314443651e+00 2.60 -3.327422442e+00 -4.091946102e+00 -4.279953487e+00 2.62 -3.249200697e+00 -4.048777007e+00 -4.240606089e+00 2.64 -3.170940636e+00 -4.001154583e+00 -4.197058473e+00 2.66 -3.092610284e+00 -3.949337811e+00 -4.150062594e+00 2.68 -3.013295716e+00 -3.893514270e+00 -4.100483686e+00 2.70 -2.932169150e+00 -3.833883756e+00 -4.049216330e+00 2.72 -2.848609569e+00 -3.770718808e+00 -3.997047593e+00 2.74 -2.762129935e+00 -3.704313358e+00 -3.944500146e+00 2.76 -2.672221389e+00 -3.634979188e+00 -3.891663984e+00 2.78 -2.578382691e+00 -3.563225946e+00 -3.838072484e+00 2.80 -2.480466506e+00 -3.489877505e+00 -3.783277361e+00 2.82 -2.378664200e+00 -3.415828075e+00 -3.726869977e+00 2.84 -2.273588758e+00 -3.341846239e+00 -3.668513503e+00 2.86 -2.166412750e+00 -3.268390345e+00 -3.608020112e+00 2.88 -2.058872116e+00 -3.195378057e+00 -3.545355230e+00 2.90 -1.952648645e+00 -3.122365590e+00 -3.480605130e+00 2.92 -1.849008157e+00 -3.049121842e+00 -3.413903187e+00 2.94 -1.748674655e+00 -2.974727212e+00 -3.345257913e+00 2.96 -1.651915273e+00 -2.898064270e+00 -3.274669111e+00 2.98 -1.558865900e+00 -2.818375623e+00 -3.202234755e+00 3.00 -1.469618646e+00 -2.735290010e+00 -3.128135135e+00 3.02 -1.384166814e+00 -2.648780762e+00 -3.052214180e+00 3.04 -1.302479749e+00 -2.559089426e+00 -2.973885743e+00 3.06 -1.224531168e+00 -2.466452072e+00 -2.892783000e+00 3.08 -1.150310873e+00 -2.370950325e+00 -2.808698533e+00 3.10 -1.079885791e+00 -2.272742320e+00 -2.721437174e+00 3.12 -1.013317575e+00 -2.172140355e+00 -2.630968198e+00 3.14 -9.505089598e-01 -2.069934021e+00 -2.537331778e+00 3.16 -8.913237863e-01 -1.967462306e+00 -2.440534218e+00 3.18 -8.356844966e-01 -1.865958676e+00 -2.340548299e+00 3.20 -7.835039808e-01 -1.766356489e+00 -2.237405877e+00 3.22 -7.347017936e-01 -1.669342198e+00 -2.131511987e+00 3.24 -6.891908974e-01 -1.575467892e+00 -2.024089987e+00 3.26 -6.468147077e-01 -1.485178495e+00 -1.916402995e+00 3.28 -6.073842092e-01 -1.398828340e+00 -1.809566563e+00 3.30 -5.707045497e-01 -1.316679855e+00 -1.704593694e+00 3.32 -5.365789294e-01 -1.238885238e+00 -1.602409315e+00 3.34 -5.048106663e-01 -1.165463003e+00 -1.503848570e+00 3.36 -4.752039274e-01 -1.096313009e+00 -1.409642849e+00 3.38 -4.475563329e-01 -1.031216160e+00 -1.320246526e+00 3.40 -4.216583806e-01 -9.698825698e-01 -1.235788672e+00 3.42 -3.973041484e-01 -9.121031255e-01 -1.156292099e+00 3.44 -3.743186562e-01 -8.576607036e-01 -1.081710045e+00 3.46 -3.525894527e-01 -8.063403018e-01 -1.011940378e+00 3.48 -3.320439433e-01 -7.579553384e-01 -9.468382728e-01 3.50 -3.126172808e-01 -7.123582735e-01 -8.862262682e-01 3.52 -2.942450284e-01 -6.694405162e-01 -8.299031479e-01 3.54 -2.768634919e-01 -6.291254410e-01 -7.776511697e-01 3.56 -2.604098889e-01 -5.913571779e-01 -7.292421743e-01 3.58 -2.448222173e-01 -5.560405286e-01 -6.844427892e-01 3.60 -2.300395368e-01 -5.229986270e-01 -6.430187630e-01 3.62 -2.160020158e-01 -4.920486897e-01 -6.047390259e-01 3.64 -2.026507735e-01 -4.630178708e-01 -5.693758797e-01 3.66 -1.899279899e-01 -4.357772128e-01 -5.367010544e-01 3.68 -1.777768900e-01 -4.102156473e-01 -5.064972868e-01 3.70 -1.661418693e-01 -3.862265735e-01 -4.785653201e-01 3.72 -1.549682135e-01 -3.637080037e-01 -4.527295280e-01 3.74 -1.442020898e-01 -3.425625776e-01 -4.288356104e-01 3.76 -1.338014679e-01 -3.226977246e-01 -4.067497672e-01 3.78 -1.237709347e-01 -3.040252832e-01 -3.863555716e-01 3.80 -1.141285089e-01 -2.864617250e-01 -3.675482437e-01 3.82 -1.048931452e-01 -2.699277517e-01 -3.502251616e-01 3.84 -9.608479441e-02 -2.543483069e-01 -3.342751235e-01 3.86 -8.772438944e-02 -2.396547127e-01 -3.195720739e-01 3.88 -7.983484480e-02 -2.258020377e-01 -3.060004244e-01 3.90 -7.242953199e-02 -2.127562868e-01 -2.934316519e-01 3.92 -6.548936972e-02 -2.004836408e-01 -2.817221059e-01 3.94 -5.898904162e-02 -1.889494877e-01 -2.707639335e-01 3.96 -5.290375301e-02 -1.781184374e-01 -2.604556678e-01 3.98 -4.720093262e-02 -1.679551904e-01 -2.506977492e-01 4.00 -4.178427057e-02 -1.584248241e-01 -2.413996441e-01 4.02 -3.657309608e-02 -1.494926788e-01 -2.324840576e-01 4.04 -3.151857244e-02 -1.411243834e-01 -2.238878406e-01 4.06 -2.659676737e-02 -1.332857988e-01 -2.155609764e-01 4.08 -2.180049418e-02 -1.259431318e-01 -2.074641242e-01 4.10 -1.713347383e-02 -1.190626902e-01 -1.995653393e-01 4.12 -1.260661220e-02 -1.126108964e-01 -1.918328636e-01 4.14 -8.234334225e-03 -1.065392939e-01 -1.842065403e-01 4.16 -4.032625563e-03 -1.007756132e-01 -1.766132912e-01 4.18 -1.744262707e-05 -9.524546151e-02 -1.689798655e-01 4.20 3.794307300e-03 -8.988216833e-02 -1.612444390e-01 4.22 7.378508103e-03 -8.466004905e-02 -1.534062375e-01 4.24 1.070778436e-02 -7.956757553e-02 -1.454851794e-01 4.26 1.375362119e-02 -7.459083811e-02 -1.375012261e-01 4.28 1.650161838e-02 -6.971704785e-02 -1.294742553e-01 4.30 1.894693747e-02 -6.493506864e-02 -1.214243897e-01 4.32 2.107843014e-02 -6.023452979e-02 -1.133716903e-01 4.34 2.287843807e-02 -5.560695563e-02 -1.053363319e-01 4.36 2.432424338e-02 -5.102616144e-02 -9.733858686e-02 4.38 2.539161937e-02 -4.642759813e-02 -8.939879625e-02 4.40 2.605971923e-02 -4.176172078e-02 -8.153755790e-02 4.42 2.631760269e-02 -3.699702461e-02 -7.377543649e-02 4.44 2.617109980e-02 -3.211818191e-02 -6.613548134e-02 4.46 2.564809318e-02 -2.712428922e-02 -5.859395573e-02 4.48 2.480148532e-02 -2.202739385e-02 -5.109385842e-02 4.50 2.370906125e-02 -1.685172500e-02 -4.360798253e-02 4.52 2.246423705e-02 -1.163271344e-02 -3.613600566e-02 4.54 2.113841828e-02 -6.416566612e-03 -2.869933451e-02 4.56 1.979363668e-02 -1.256693232e-03 -2.133474791e-02 4.58 1.849094961e-02 3.786986917e-03 -1.409000602e-02 4.60 1.728382579e-02 8.648841904e-03 -7.020491195e-03 4.62 1.621336121e-02 1.325977132e-02 -1.860128431e-04 4.64 1.530555426e-02 1.755006253e-02 6.351797839e-03 4.66 1.456991001e-02 2.145404312e-02 1.253161209e-02 4.68 1.399831217e-02 2.491319584e-02 1.829381198e-02 4.70 1.356622894e-02 2.788116736e-02 2.358215358e-02 4.72 1.323590351e-02 3.032732224e-02 2.834408384e-02 4.74 1.295871781e-02 3.224004062e-02 3.253200045e-02 4.76 1.268479679e-02 3.362754807e-02 3.610408770e-02 4.78 1.238469682e-02 3.453361525e-02 3.904962036e-02 4.80 1.203478948e-02 3.502285495e-02 4.138842921e-02 4.82 1.161273881e-02 3.514234053e-02 4.314663728e-02 4.84 1.110090126e-02 3.494050148e-02 4.435478687e-02 4.86 1.048974332e-02 3.446741109e-02 4.504771454e-02 4.88 9.780669181e-03 3.377098462e-02 4.526390961e-02 4.90 8.987602325e-03 3.289472667e-02 4.504520599e-02 4.92 8.137144812e-03 3.187608917e-02 4.443618736e-02 4.94 7.267116995e-03 3.074603008e-02 4.348359101e-02 4.96 6.410774528e-03 2.952904027e-02 4.223579290e-02 4.98 5.585130898e-03 2.824395229e-02 4.074229500e-02 5.00 4.807829312e-03 2.690482069e-02 3.905303308e-02 5.02 4.096163017e-03 2.552189665e-02 3.721791779e-02 5.04 3.464713130e-03 2.410401034e-02 3.528610728e-02 5.06 2.923865592e-03 2.267272734e-02 3.330546740e-02 5.08 2.478877925e-03 2.125691133e-02 3.132196086e-02 5.10 2.129716119e-03 1.988351862e-02 2.937865873e-02 5.12 1.871230142e-03 1.857717046e-02 2.751524063e-02 5.14 1.693786476e-03 1.735952711e-02 2.576692465e-02 5.16 1.583787909e-03 1.624873336e-02 2.416355106e-02 5.18 1.524635705e-03 1.525876622e-02 2.272854786e-02 5.20 1.497688217e-03 1.439876991e-02 2.147787842e-02 5.22 1.492007597e-03 1.367215885e-02 2.041863697e-02 5.24 1.505951399e-03 1.307514425e-02 1.954671898e-02 5.26 1.537244904e-03 1.259752350e-02 1.884817255e-02 5.28 1.582367736e-03 1.222295231e-02 1.829967510e-02 5.30 1.636573903e-03 1.192906458e-02 1.786869970e-02 5.32 1.694003884e-03 1.168798984e-02 1.751428121e-02 5.34 1.747982617e-03 1.146784352e-02 1.718927395e-02 5.36 1.791411854e-03 1.123463560e-02 1.684321869e-02 5.38 1.817329285e-03 1.095500569e-02 1.642647046e-02 5.40 1.819548373e-03 1.059929631e-02 1.589483166e-02 5.42 1.793355734e-03 1.014484680e-02 1.521452069e-02 5.44 1.736129703e-03 9.578899162e-03 1.436655141e-02 5.46 1.647830428e-03 8.900803694e-03 1.335006023e-02 5.48 1.531278386e-03 8.123258520e-03 1.218417818e-02 5.50 1.392146499e-03 7.272155354e-03 1.090780644e-02 5.52 1.238675678e-03 6.385200520e-03 9.577552335e-03 5.54 1.078992711e-03 5.498769087e-03 8.248013857e-03 5.56 9.177033058e-04 4.631209881e-03 6.946739112e-03 5.58 7.595378359e-04 3.801256920e-03 5.701846156e-03 5.60 6.093418269e-04 3.028208687e-03 4.542293771e-03 5.62 4.715349413e-04 2.329565565e-03 3.494339496e-03 5.64 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