# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2016--Borovikov-V-Mendelev-M-I-King-A-H--Cu-Zr # implementation = 2016--Borovikov-V--Cu-Zr--LAMMPS--ipr1 # composition = CuZr3 # 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 nan nan nan 1.06 nan nan nan 1.08 nan nan nan 1.10 nan nan nan 1.12 2.443847403e+04 nan nan 1.14 2.256708212e+04 nan nan 1.16 2.082307444e+04 nan nan 1.18 1.919590198e+04 nan nan 1.20 1.767595432e+04 nan nan 1.22 1.625465145e+04 nan nan 1.24 1.492433716e+04 2.287603339e+04 nan 1.26 1.367819804e+04 2.125386523e+04 2.413009719e+04 1.28 1.250966328e+04 1.973204520e+04 2.247138041e+04 1.30 1.141272345e+04 1.830299604e+04 2.091429177e+04 1.32 1.038192561e+04 1.695985037e+04 1.945119735e+04 1.34 9.412348573e+03 1.569629798e+04 1.807521255e+04 1.36 8.499514926e+03 1.450655961e+04 1.678020870e+04 1.38 7.639342201e+03 1.338536395e+04 1.556021837e+04 1.40 6.828096665e+03 1.232787020e+04 1.440976563e+04 1.42 6.062338029e+03 1.132966328e+04 1.332384549e+04 1.44 5.338898480e+03 1.038678699e+04 1.229787814e+04 1.46 4.654879265e+03 9.495440911e+03 1.132768462e+04 1.48 4.007621758e+03 8.652148258e+03 1.040946252e+04 1.50 3.394660242e+03 7.853711496e+03 9.539728427e+03 1.52 2.820300920e+03 7.097147294e+03 8.715258021e+03 1.54 2.335803592e+03 6.379672625e+03 7.933069277e+03 1.56 1.937238836e+03 5.698706640e+03 7.190411907e+03 1.58 1.608824411e+03 5.051874242e+03 6.484754844e+03 1.60 1.337774572e+03 4.436996294e+03 5.813756021e+03 1.62 1.113716047e+03 3.852064473e+03 5.175256765e+03 1.64 9.282210587e+02 3.295217610e+03 4.567304287e+03 1.66 7.744299039e+02 2.774315375e+03 3.988158328e+03 1.68 6.467368660e+02 2.332685935e+03 3.436188421e+03 1.70 5.405472684e+02 1.963475731e+03 2.912143952e+03 1.72 4.520920304e+02 1.654440219e+03 2.456762419e+03 1.74 3.782783765e+02 1.395483171e+03 2.074923191e+03 1.76 3.165678280e+02 1.178260363e+03 1.754382711e+03 1.78 2.648760961e+02 9.958588165e+02 1.484983118e+03 1.80 2.214899674e+02 8.425325019e+02 1.258293504e+03 1.82 1.849981372e+02 7.134973160e+02 1.067312908e+03 1.84 1.542349207e+02 6.047679014e+02 9.062205324e+02 1.86 1.282349728e+02 5.130224598e+02 7.701683306e+02 1.88 1.061982776e+02 4.354919734e+02 6.551142339e+02 1.90 8.751128963e+01 3.698678033e+02 5.576865525e+02 1.92 7.182471670e+01 3.142242871e+02 4.750713903e+02 1.94 5.882825452e+01 2.669546094e+02 4.049172883e+02 1.96 4.805658041e+01 2.267175964e+02 3.452563750e+02 1.98 3.912527436e+01 1.923935113e+02 2.944402853e+02 2.00 3.171634730e+01 1.630515453e+02 2.510870093e+02 2.02 2.556683152e+01 1.379439490e+02 2.140366619e+02 2.04 2.045903514e+01 1.164134956e+02 1.823134571e+02 2.06 1.621246464e+01 9.790009168e+01 1.550952704e+02 2.08 1.268796704e+01 8.195268346e+01 1.316901532e+02 2.10 9.763120603e+00 6.840675295e+01 1.115154599e+02 2.12 7.329417604e+00 5.696100951e+01 9.407992281e+01 2.14 5.297490976e+00 4.728698800e+01 7.900199630e+01 2.16 3.594102760e+00 3.910868966e+01 6.616072658e+01 2.18 2.159375831e+00 3.219310808e+01 5.525560728e+01 2.20 9.450629065e-01 2.634359076e+01 4.598556931e+01 2.22 -8.704373678e-02 2.139358875e+01 3.809659531e+01 2.24 -9.672776279e-01 1.720166869e+01 3.137466735e+01 2.26 -1.720080691e+00 1.364762230e+01 2.563994451e+01 2.28 -2.365618275e+00 1.062961555e+01 2.074200613e+01 2.30 -2.920692881e+00 8.061676484e+00 1.655524169e+01 2.32 -3.391750361e+00 5.896075594e+00 1.301066980e+01 2.34 -3.784976710e+00 4.089263580e+00 1.004430093e+01 2.36 -4.112640205e+00 2.580650156e+00 7.564922325e+00 2.38 -4.384926662e+00 1.319455198e+00 5.494930096e+00 2.40 -4.610349593e+00 2.634862911e-01 3.768475004e+00 2.42 -4.796116076e+00 -6.221975333e-01 2.329858785e+00 2.44 -4.948416643e+00 -1.366782101e+00 1.132100908e+00 2.46 -5.072601701e+00 -1.994572624e+00 1.356566183e-01 2.48 -5.173305842e+00 -2.525686841e+00 -6.928165996e-01 2.50 -5.254570364e+00 -2.976690982e+00 -1.381732809e+00 2.52 -5.319968534e+00 -3.361196312e+00 -1.955261164e+00 2.54 -5.372603161e+00 -3.690431520e+00 -2.433930628e+00 2.56 -5.415026082e+00 -3.973742563e+00 -2.835274862e+00 2.58 -5.449220618e+00 -4.218796616e+00 -3.174143565e+00 2.60 -5.476774420e+00 -4.431747260e+00 -3.462963213e+00 2.62 -5.499020512e+00 -4.617455276e+00 -3.712032901e+00 2.64 -5.517002980e+00 -4.779812163e+00 -3.929765392e+00 2.66 -5.531447590e+00 -4.922010155e+00 -4.122873022e+00 2.68 -5.543146293e+00 -5.046666390e+00 -4.296501054e+00 2.70 -5.553314303e+00 -5.155914427e+00 -4.454326764e+00 2.72 -5.562643004e+00 -5.251484718e+00 -4.598891170e+00 2.74 -5.570794295e+00 -5.334785254e+00 -4.732066131e+00 2.76 -5.576876827e+00 -5.406964788e+00 -4.855189667e+00 2.78 -5.579854778e+00 -5.468962826e+00 -4.969142993e+00 2.80 -5.578520720e+00 -5.521540994e+00 -5.074430821e+00 2.82 -5.571456307e+00 -5.565303247e+00 -5.171269310e+00 2.84 -5.557788393e+00 -5.600713385e+00 -5.259679086e+00 2.86 -5.537552896e+00 -5.628116952e+00 -5.339594926e+00 2.88 -5.511453259e+00 -5.647778946e+00 -5.411007800e+00 2.90 -5.480423705e+00 -5.659954354e+00 -5.474076603e+00 2.92 -5.445187328e+00 -5.665265237e+00 -5.529016396e+00 2.94 -5.406230581e+00 -5.665067465e+00 -5.576015575e+00 2.96 -5.363853528e+00 -5.660787311e+00 -5.615222292e+00 2.98 -5.318260308e+00 -5.653260787e+00 -5.646723822e+00 3.00 -5.269657202e+00 -5.642884214e+00 -5.670620041e+00 3.02 -5.218251717e+00 -5.629929910e+00 -5.687443408e+00 3.04 -5.164288480e+00 -5.614680846e+00 -5.698184135e+00 3.06 -5.108099487e+00 -5.597232996e+00 -5.703589306e+00 3.08 -5.050084918e+00 -5.577529999e+00 -5.703949794e+00 3.10 -4.990676768e+00 -5.555725227e+00 -5.699414706e+00 3.12 -4.930302291e+00 -5.532149849e+00 -5.690104629e+00 3.14 -4.869346444e+00 -5.507160676e+00 -5.675915293e+00 3.16 -4.808112267e+00 -5.480932480e+00 -5.656625043e+00 3.18 -4.746779002e+00 -5.453450212e+00 -5.632285219e+00 3.20 -4.685357831e+00 -5.424600496e+00 -5.603317185e+00 3.22 -4.623647834e+00 -5.394195081e+00 -5.570426265e+00 3.24 -4.561289145e+00 -5.362007359e+00 -5.534421676e+00 3.26 -4.497950682e+00 -5.327843679e+00 -5.495996161e+00 3.28 -4.433374376e+00 -5.291554861e+00 -5.455682810e+00 3.30 -4.367381670e+00 -5.253024136e+00 -5.413851102e+00 3.32 -4.299889622e+00 -5.212159338e+00 -5.370728912e+00 3.34 -4.230929163e+00 -5.168888919e+00 -5.326470966e+00 3.36 -4.160606288e+00 -5.123155610e+00 -5.281199881e+00 3.38 -4.089057279e+00 -5.074916348e+00 -5.235011001e+00 3.40 -4.016438817e+00 -5.024146969e+00 -5.187983279e+00 3.42 -3.942921873e+00 -4.970846960e+00 -5.140193958e+00 3.44 -3.868688279e+00 -4.915043574e+00 -5.091686769e+00 3.46 -3.793928408e+00 -4.856791532e+00 -5.042422000e+00 3.48 -3.718837907e+00 -4.796165698e+00 -4.992264838e+00 3.50 -3.643613557e+00 -4.733290075e+00 -4.941068459e+00 3.52 -3.568445712e+00 -4.668388172e+00 -4.888814722e+00 3.54 -3.493491193e+00 -4.601744716e+00 -4.835568014e+00 3.56 -3.418841597e+00 -4.533651646e+00 -4.781398707e+00 3.58 -3.344505052e+00 -4.464395500e+00 -4.726372954e+00 3.60 -3.270397516e+00 -4.394247469e+00 -4.670550659e+00 3.62 -3.196410872e+00 -4.323451545e+00 -4.613984643e+00 3.64 -3.122471936e+00 -4.252210718e+00 -4.556720777e+00 3.66 -3.048543080e+00 -4.180671170e+00 -4.498798841e+00 3.68 -2.974618916e+00 -4.108904512e+00 -4.440253903e+00 3.70 -2.900723144e+00 -4.036906421e+00 -4.381118006e+00 3.72 -2.826905463e+00 -3.964670671e+00 -4.321421995e+00 3.74 -2.753238506e+00 -3.892226486e+00 -4.261197291e+00 3.76 -2.679814749e+00 -3.819631947e+00 -4.200477479e+00 3.78 -2.606743357e+00 -3.746967700e+00 -4.139299557e+00 3.80 -2.534146971e+00 -3.674332870e+00 -4.077704721e+00 3.82 -2.462158501e+00 -3.601842510e+00 -4.015738728e+00 3.84 -2.390918657e+00 -3.529616924e+00 -3.953453156e+00 3.86 -2.320573758e+00 -3.457768154e+00 -3.890906477e+00 3.88 -2.251272934e+00 -3.386395069e+00 -3.828163024e+00 3.90 -2.183165192e+00 -3.315580988e+00 -3.765290599e+00 3.92 -2.116396443e+00 -3.245393144e+00 -3.702356722e+00 3.94 -2.051106526e+00 -3.175884174e+00 -3.639423358e+00 3.96 -1.987426134e+00 -3.107095900e+00 -3.576540003e+00 3.98 -1.925473125e+00 -3.039065417e+00 -3.513734722e+00 4.00 -1.865349206e+00 -2.971820853e+00 -3.451000426e+00 4.02 -1.807137294e+00 -2.905352629e+00 -3.388283034e+00 4.04 -1.750899242e+00 -2.839629620e+00 -3.325516763e+00 4.06 -1.696674013e+00 -2.774627471e+00 -3.262664824e+00 4.08 -1.644476500e+00 -2.710329398e+00 -3.199717983e+00 4.10 -1.594298434e+00 -2.646724481e+00 -3.136688618e+00 4.12 -1.546111060e+00 -2.583806259e+00 -3.073604659e+00 4.14 -1.499867464e+00 -2.521571618e+00 -3.010503422e+00 4.16 -1.455505567e+00 -2.460019911e+00 -2.947425396e+00 4.18 -1.412952065e+00 -2.399152301e+00 -2.884408031e+00 4.20 -1.372127403e+00 -2.338971262e+00 -2.821479590e+00 4.22 -1.332951882e+00 -2.279480243e+00 -2.758653136e+00 4.24 -1.295350821e+00 -2.220683433e+00 -2.695920743e+00 4.26 -1.259248115e+00 -2.162585630e+00 -2.633249088e+00 4.28 -1.224560533e+00 -2.105192175e+00 -2.570592314e+00 4.30 -1.191198342e+00 -2.048508926e+00 -2.507912975e+00 4.32 -1.159066287e+00 -1.992542279e+00 -2.445184796e+00 4.34 -1.128064692e+00 -1.937299185e+00 -2.382393943e+00 4.36 -1.098090633e+00 -1.882787177e+00 -2.319541973e+00 4.38 -1.069039180e+00 -1.829014387e+00 -2.256650626e+00 4.40 -1.040804739e+00 -1.775989539e+00 -2.193768439e+00 4.42 -1.013282510e+00 -1.723721895e+00 -2.130969734e+00 4.44 -9.863700543e-01 -1.672220828e+00 -2.068336718e+00 4.46 -9.599690000e-01 -1.621495311e+00 -2.005952739e+00 4.48 -9.339868814e-01 -1.571553653e+00 -1.943900919e+00 4.50 -9.083391473e-01 -1.522403229e+00 -1.882263054e+00 4.52 -8.829513463e-01 -1.474050184e+00 -1.821118678e+00 4.54 -8.577621340e-01 -1.426499118e+00 -1.760544295e+00 4.56 -8.327257308e-01 -1.379752762e+00 -1.700612760e+00 4.58 -8.078146083e-01 -1.333811653e+00 -1.641392789e+00 4.60 -7.830232728e-01 -1.288673856e+00 -1.582948589e+00 4.62 -7.583525390e-01 -1.244334702e+00 -1.525339609e+00 4.64 -7.338147583e-01 -1.200786628e+00 -1.468620376e+00 4.66 -7.094151336e-01 -1.158019084e+00 -1.412840426e+00 4.68 -6.851823162e-01 -1.116018772e+00 -1.358044314e+00 4.70 -6.610692184e-01 -1.074770834e+00 -1.304271683e+00 4.72 -6.371236550e-01 -1.034260026e+00 -1.251557404e+00 4.74 -6.135572338e-01 -9.944717255e-01 -1.199931745e+00 4.76 -5.905374786e-01 -9.553931171e-01 -1.149420613e+00 4.78 -5.680129381e-01 -9.170146032e-01 -1.100045787e+00 4.80 -5.455519573e-01 -8.793310929e-01 -1.051825218e+00 4.82 -5.229304097e-01 -8.423427592e-01 -1.004773327e+00 4.84 -5.000906257e-01 -8.060559838e-01 -9.589013134e-01 4.86 -4.770598733e-01 -7.704846263e-01 -9.142174787e-01 4.88 -4.540160067e-01 -7.356498761e-01 -8.707275535e-01 4.90 -4.312453142e-01 -7.015756641e-01 -8.284350224e-01 4.92 -4.089049623e-01 -6.682866122e-01 -7.873414330e-01 4.94 -3.870655897e-01 -6.358081378e-01 -7.474467143e-01 4.96 -3.657567446e-01 -6.041656060e-01 -7.087494814e-01 4.98 -3.449851619e-01 -5.733841258e-01 -6.712472818e-01 5.00 -3.247376213e-01 -5.434887404e-01 -6.349368750e-01 5.02 -3.050202003e-01 -5.145025158e-01 -5.998144061e-01 5.04 -2.857973289e-01 -4.864486638e-01 -5.658759713e-01 5.06 -2.670888863e-01 -4.593467463e-01 -5.331173038e-01 5.08 -2.484438760e-01 -4.332144785e-01 -5.015340571e-01 5.10 -2.308119516e-01 -4.080695566e-01 -4.711231385e-01 5.12 -2.151723350e-01 -3.839170335e-01 -4.418798960e-01 5.14 -2.012344033e-01 -3.607705787e-01 -4.138035515e-01 5.16 -1.863264370e-01 -3.386278136e-01 -3.868894107e-01 5.18 -1.691685694e-01 -3.174082631e-01 -3.611396661e-01 5.20 -1.496029470e-01 -2.971895596e-01 -3.365491391e-01 5.22 -1.284042214e-01 -2.778101368e-01 -3.131168508e-01 5.24 -1.075897443e-01 -2.594701704e-01 -2.908501435e-01 5.26 -8.845765042e-02 -2.436358736e-01 -2.696601535e-01 5.28 -7.162282348e-02 -2.307616772e-01 -2.490878240e-01 5.30 -5.727746663e-02 -2.165894086e-01 -2.312439166e-01 5.32 -4.536816795e-02 -1.988137181e-01 -2.173006356e-01 5.34 -3.571196289e-02 -1.778467994e-01 -2.023854865e-01 5.36 -2.806906307e-02 -1.562214297e-01 -1.838607426e-01 5.38 -2.218578473e-02 -1.362688562e-01 -1.621712274e-01 5.40 -1.781668747e-02 -1.190432959e-01 -1.403989480e-01 5.42 -1.473324978e-02 -1.047773835e-01 -1.209191482e-01 5.44 -1.272746223e-02 -9.327390221e-02 -1.044335951e-01 5.46 -1.161228634e-02 -8.415655070e-02 -9.098576493e-02 5.48 -1.122061622e-02 -7.700000874e-02 -8.027952463e-02 5.50 -1.140402859e-02 -7.139254145e-02 -7.185347780e-02 5.52 -1.203197453e-02 -6.696389153e-02 -6.522076676e-02 5.54 -1.299165157e-02 -6.339690951e-02 -5.993529649e-02 5.56 -1.418854865e-02 -6.043255871e-02 -5.562185380e-02 5.58 -1.554753329e-02 -5.787316718e-02 -5.199063812e-02 5.60 -1.701431008e-02 -5.558553856e-02 -4.884567216e-02 5.62 -1.855605809e-02 -5.350139685e-02 -4.608667305e-02 5.64 -2.015161401e-02 -5.158941100e-02 -4.366683368e-02 5.66 -2.178084452e-02 -4.982542178e-02 -4.154821816e-02 5.68 -2.342390224e-02 -4.818959908e-02 -3.969824770e-02 5.70 -2.506147163e-02 -4.666619525e-02 -3.808984844e-02 5.72 -2.667499219e-02 -4.524319866e-02 -3.670122700e-02 5.74 -2.824685589e-02 -4.391192908e-02 -3.551541105e-02 5.76 -2.976057612e-02 -4.266660188e-02 -3.451965060e-02 5.78 -3.120092576e-02 -4.150387770e-02 -3.370474343e-02 5.80 -3.255404191e-02 -4.042240589e-02 -3.306432385e-02 5.82 -3.380749524e-02 -3.942236442e-02 -3.259413642e-02 5.84 -3.495032194e-02 -3.850499477e-02 -3.229130326e-02 5.86 -3.597301648e-02 -3.767212777e-02 -3.215358551e-02 5.88 -3.686748371e-02 -3.692569448e-02 -3.217863322e-02 5.90 -3.762694883e-02 -3.626721564e-02 -3.236321522e-02 5.92 -3.824582395e-02 -3.569726257e-02 -3.270241845e-02 5.94 -3.871953044e-02 -3.521488290e-02 -3.318880588e-02 5.96 -3.904427600e-02 -3.481698442e-02 -3.381152228e-02 5.98 -3.921678599e-02 -3.449767115e-02 -3.455533769e-02 6.00 -3.923398846e-02 -3.424752628e-02 -3.539961951e-02