# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Huang-X-Liu-L-Duan-X-et-al--Hf-Nb-Ta-Ti-Zr # implementation = 2021--Huang-X--Hf-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = TiZr3 # 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 2.167978666e+02 nan nan 0.92 2.071781920e+02 nan nan 0.94 1.979278883e+02 nan nan 0.96 1.890341726e+02 nan nan 0.98 1.804846626e+02 2.144052444e+02 nan 1.00 1.722673646e+02 2.057228373e+02 nan 1.02 1.643706635e+02 1.973408701e+02 1.944651372e+02 1.04 1.567833117e+02 1.892502227e+02 1.869058764e+02 1.06 1.494944192e+02 1.814420086e+02 1.795971185e+02 1.08 1.424934431e+02 1.739075713e+02 1.725315139e+02 1.10 1.357701784e+02 1.666384795e+02 1.657019021e+02 1.12 1.293147476e+02 1.596265235e+02 1.591013074e+02 1.14 1.231175918e+02 1.528637105e+02 1.527229357e+02 1.16 1.171694617e+02 1.463422608e+02 1.465601696e+02 1.18 1.114614081e+02 1.400546032e+02 1.406065656e+02 1.20 1.059847737e+02 1.339933711e+02 1.348558496e+02 1.22 1.007311843e+02 1.281513983e+02 1.293019136e+02 1.24 9.569254078e+01 1.225217147e+02 1.239388118e+02 1.26 9.086101055e+01 1.170975421e+02 1.187607570e+02 1.28 8.622902014e+01 1.118722904e+02 1.137621172e+02 1.30 8.178924727e+01 1.068395532e+02 1.089374120e+02 1.32 7.753461342e+01 1.019931038e+02 1.042813091e+02 1.34 7.345827648e+01 9.732689144e+01 9.978862111e+01 1.36 6.955362371e+01 9.283503686e+01 9.545430183e+01 1.38 6.581426477e+01 8.851182882e+01 9.127344336e+01 1.40 6.223402496e+01 8.435171999e+01 8.724127265e+01 1.42 5.880693869e+01 8.034932311e+01 8.335314841e+01 1.44 5.552724307e+01 7.649940727e+01 7.960455797e+01 1.46 5.238937166e+01 7.279689413e+01 7.599111419e+01 1.48 4.938794847e+01 6.923685424e+01 7.250855252e+01 1.50 4.651778200e+01 6.581450340e+01 6.915272797e+01 1.52 4.377385956e+01 6.252519911e+01 6.591961226e+01 1.54 4.115134166e+01 5.936443701e+01 6.280529096e+01 1.56 3.864555658e+01 5.632784748e+01 5.980596071e+01 1.58 3.625199515e+01 5.341119215e+01 5.691792646e+01 1.60 3.396630554e+01 5.061036063e+01 5.413759880e+01 1.62 3.178428836e+01 4.792136719e+01 5.146149134e+01 1.64 2.970189173e+01 4.534034753e+01 4.888621809e+01 1.66 2.771520665e+01 4.286355560e+01 4.640849097e+01 1.68 2.582046237e+01 4.048736056e+01 4.402511733e+01 1.70 2.401402198e+01 3.820824363e+01 4.173299748e+01 1.72 2.229237807e+01 3.602279519e+01 3.952912238e+01 1.74 2.065214853e+01 3.392771181e+01 3.741057124e+01 1.76 1.909007253e+01 3.191979339e+01 3.537450931e+01 1.78 1.760300651e+01 2.999594033e+01 3.341818560e+01 1.80 1.618792036e+01 2.815315085e+01 3.153893071e+01 1.82 1.484189371e+01 2.638851821e+01 2.973415470e+01 1.84 1.356211230e+01 2.469922814e+01 2.800134500e+01 1.86 1.234586448e+01 2.308255623e+01 2.633806437e+01 1.88 1.119053780e+01 2.153586544e+01 2.474194888e+01 1.90 1.009361570e+01 2.005660361e+01 2.321070599e+01 1.92 9.052674341e+00 1.864230111e+01 2.174211260e+01 1.94 8.065379456e+00 1.729056840e+01 2.033401322e+01 1.96 7.129483363e+00 1.599909382e+01 1.898431812e+01 1.98 6.242822042e+00 1.476564133e+01 1.769100155e+01 2.00 5.403312295e+00 1.358804828e+01 1.645210002e+01 2.02 4.608949010e+00 1.246422332e+01 1.526571056e+01 2.04 3.857802495e+00 1.139214431e+01 1.412998910e+01 2.06 3.148015902e+00 1.036985628e+01 1.304314881e+01 2.08 2.477802728e+00 9.395469445e+00 1.200345856e+01 2.10 1.845444396e+00 8.467157289e+00 1.100924131e+01 2.12 1.249287909e+00 7.583154665e+00 1.005887267e+01 2.14 6.877435784e-01 6.741755970e+00 9.150779372e+00 2.16 1.592828253e-01 5.941313350e+00 8.283437871e+00 2.18 -3.375639503e-01 5.180234963e+00 7.455372919e+00 2.20 -8.042094305e-01 4.456983276e+00 6.665156208e+00 2.22 -1.242011380e+00 3.770073416e+00 5.911405028e+00 2.24 -1.652274574e+00 3.118071559e+00 5.192780978e+00 2.26 -2.036252675e+00 2.499593362e+00 4.507988686e+00 2.28 -2.395150039e+00 1.913302437e+00 3.855774577e+00 2.30 -2.730123470e+00 1.357908872e+00 3.234925670e+00 2.32 -3.042283916e+00 8.321677800e-01 2.644268397e+00 2.34 -3.332698108e+00 3.348778972e-01 2.082667462e+00 2.36 -3.602390149e+00 -1.351197817e-01 1.549024724e+00 2.38 -3.852343044e+00 -5.789433366e-01 1.042278109e+00 2.40 -4.083500191e+00 -9.976712106e-01 5.614005522e-01 2.42 -4.296766813e+00 -1.392343468e+00 1.053989665e-01 2.44 -4.493011345e+00 -1.763963016e+00 -3.266867653e-01 2.46 -4.673067291e+00 -2.113496789e+00 -7.357847640e-01 2.48 -4.837770098e+00 -2.441876903e+00 -1.122792111e+00 2.50 -4.987927105e+00 -2.750001779e+00 -1.488575775e+00 2.52 -5.124074805e+00 -3.038737226e+00 -1.833973512e+00 2.54 -5.247036166e+00 -3.308917502e+00 -2.159794749e+00 2.56 -5.357485569e+00 -3.561346340e+00 -2.466821434e+00 2.58 -5.456069112e+00 -3.796798111e+00 -2.755808872e+00 2.60 -5.543405662e+00 -4.016028282e+00 -3.027486536e+00 2.62 -5.620087876e+00 -4.219777886e+00 -3.282558850e+00 2.64 -5.686683188e+00 -4.408759305e+00 -3.521705960e+00 2.66 -5.743734764e+00 -4.583656055e+00 -3.745584477e+00 2.68 -5.791774790e+00 -4.745123904e+00 -3.954828205e+00 2.70 -5.831345464e+00 -4.893791950e+00 -4.150048841e+00 2.72 -5.862967353e+00 -5.030263652e+00 -4.331836667e+00 2.74 -5.887134061e+00 -5.155117831e+00 -4.500761210e+00 2.76 -5.904313538e+00 -5.268909619e+00 -4.657371896e+00 2.78 -5.914949333e+00 -5.372171384e+00 -4.802198676e+00 2.80 -5.919461775e+00 -5.465413613e+00 -4.935752640e+00 2.82 -5.918249112e+00 -5.549125760e+00 -5.058526610e+00 2.84 -5.911717009e+00 -5.623777066e+00 -5.170995722e+00 2.86 -5.901838850e+00 -5.689817342e+00 -5.273617982e+00 2.88 -5.892832179e+00 -5.747677730e+00 -5.366834818e+00 2.90 -5.873744980e+00 -5.797771423e+00 -5.451071604e+00 2.92 -5.849015406e+00 -5.840494369e+00 -5.526738179e+00 2.94 -5.820537873e+00 -5.876225940e+00 -5.594229348e+00 2.96 -5.788583850e+00 -5.905329581e+00 -5.653925363e+00 2.98 -5.753410055e+00 -5.928153775e+00 -5.706192914e+00 3.00 -5.715259182e+00 -5.945043333e+00 -5.751401632e+00 3.02 -5.674360600e+00 -5.956503972e+00 -5.789925428e+00 3.04 -5.630931014e+00 -5.964895262e+00 -5.822122495e+00 3.06 -5.585175099e+00 -5.971277465e+00 -5.848334764e+00 3.08 -5.537286100e+00 -5.967679838e+00 -5.868888608e+00 3.10 -5.487446410e+00 -5.959595703e+00 -5.884095510e+00 3.12 -5.435828107e+00 -5.947400260e+00 -5.894252702e+00 3.14 -5.382593481e+00 -5.931348815e+00 -5.899643780e+00 3.16 -5.327895527e+00 -5.911684235e+00 -5.900539294e+00 3.18 -5.271878410e+00 -5.888637509e+00 -5.897197309e+00 3.20 -5.214677923e+00 -5.862428289e+00 -5.889863950e+00 3.22 -5.156421904e+00 -5.833265402e+00 -5.878773913e+00 3.24 -5.097230648e+00 -5.801347346e+00 -5.864150964e+00 3.26 -5.037217289e+00 -5.766862757e+00 -5.846208415e+00 3.28 -4.976488173e+00 -5.729990859e+00 -5.825149578e+00 3.30 -4.915143199e+00 -5.690901895e+00 -5.801168198e+00 3.32 -4.853276161e+00 -5.649757539e+00 -5.774448875e+00 3.34 -4.790975059e+00 -5.606711285e+00 -5.745167458e+00 3.36 -4.728322399e+00 -5.561908825e+00 -5.713491432e+00 3.38 -4.665395485e+00 -5.515488408e+00 -5.679580285e+00 3.40 -4.602266683e+00 -5.467581179e+00 -5.643585855e+00 3.42 -4.539003689e+00 -5.418311512e+00 -5.605652667e+00 3.44 -4.475669767e+00 -5.367797317e+00 -5.565918260e+00 3.46 -4.412323989e+00 -5.316150345e+00 -5.524513488e+00 3.48 -4.349021452e+00 -5.263476469e+00 -5.481655607e+00 3.50 -4.285813495e+00 -5.209875958e+00 -5.439753285e+00 3.52 -4.222747897e+00 -5.155443739e+00 -5.404319698e+00 3.54 -4.159869069e+00 -5.100269648e+00 -5.365463170e+00 3.56 -4.097218232e+00 -5.044438661e+00 -5.317224101e+00 3.58 -4.034833596e+00 -4.988031131e+00 -5.267964101e+00 3.60 -3.972750519e+00 -4.931122996e+00 -5.217775254e+00 3.62 -3.911001663e+00 -4.873785993e+00 -5.166744997e+00 3.64 -3.849617145e+00 -4.816087854e+00 -5.114956323e+00 3.66 -3.788624675e+00 -4.758092495e+00 -5.062487987e+00 3.68 -3.728049688e+00 -4.699860197e+00 -5.009414688e+00 3.70 -3.667915474e+00 -4.641447778e+00 -4.955807254e+00 3.72 -3.608243296e+00 -4.582908760e+00 -4.901732820e+00 3.74 -3.549052506e+00 -4.524293524e+00 -4.847254986e+00 3.76 -3.490360652e+00 -4.465649461e+00 -4.792433985e+00 3.78 -3.432183581e+00 -4.407021119e+00 -4.737326831e+00 3.80 -3.374535536e+00 -4.348450334e+00 -4.681987464e+00 3.82 -3.317429252e+00 -4.289976366e+00 -4.626466894e+00 3.84 -3.260876040e+00 -4.231636022e+00 -4.570813331e+00 3.86 -3.204885872e+00 -4.173463775e+00 -4.515072314e+00 3.88 -3.149467461e+00 -4.115491880e+00 -4.459286835e+00 3.90 -3.094628336e+00 -4.057750479e+00 -4.403497453e+00 3.92 -3.040374911e+00 -4.000267711e+00 -4.347742409e+00 3.94 -2.986712556e+00 -3.943069804e+00 -4.292057731e+00 3.96 -2.933645658e+00 -3.886181175e+00 -4.236477340e+00 3.98 -2.881177686e+00 -3.829624517e+00 -4.181033142e+00 4.00 -2.829311242e+00 -3.773420890e+00 -4.125755129e+00 4.02 -2.776231753e+00 -3.717589797e+00 -4.070671462e+00 4.04 -2.693543998e+00 -3.662149268e+00 -4.015808562e+00 4.06 -2.421003610e+00 -3.607115932e+00 -3.961191190e+00 4.08 -1.500215562e+00 -3.552505089e+00 -3.906842524e+00 4.10 -1.437641603e+00 -3.498330781e+00 -3.852784238e+00 4.12 -1.400719801e+00 -3.444605854e+00 -3.799036569e+00 4.14 -1.364548254e+00 -3.391342021e+00 -3.745618391e+00 4.16 -1.329124370e+00 -3.338549924e+00 -3.692547274e+00 4.18 -1.294444668e+00 -3.286239189e+00 -3.639839553e+00 4.20 -1.260504805e+00 -3.234418478e+00 -3.587510384e+00 4.22 -1.227299604e+00 -3.183095546e+00 -3.535573804e+00 4.24 -1.194823087e+00 -3.132277285e+00 -3.484042784e+00 4.26 -1.163068509e+00 -3.081259112e+00 -3.432929281e+00 4.28 -1.132028394e+00 -3.015524081e+00 -3.382244289e+00 4.30 -1.101694574e+00 -2.890074854e+00 -3.331997887e+00 4.32 -1.072058229e+00 -2.664874788e+00 -3.282199287e+00 4.34 -1.043109926e+00 -2.561460943e+00 -3.232856871e+00 4.36 -1.014839667e+00 -2.521551544e+00 -3.183978239e+00 4.38 -9.872369345e-01 -2.482018849e+00 -3.135570249e+00 4.40 -9.594921515e-01 -2.442864243e+00 -3.087639050e+00 4.42 -9.176755918e-01 -2.404088694e+00 -3.040190122e+00 4.44 -8.402827812e-01 -2.365692772e+00 -2.993228312e+00 4.46 -7.127248316e-01 -2.327676675e+00 -2.946757866e+00 4.48 -4.703445213e-01 -2.290040247e+00 -2.900782458e+00 4.50 -4.621049644e-01 -2.252782997e+00 -2.855305225e+00 4.52 -4.539870885e-01 -2.215904124e+00 -2.810328794e+00 4.54 -4.459902651e-01 -2.179402527e+00 -2.765855309e+00 4.56 -4.381138070e-01 -2.143276828e+00 -2.721886459e+00 4.58 -4.303569727e-01 -2.107525390e+00 -2.678423503e+00 4.60 -4.227189691e-01 -2.072146326e+00 -2.635467292e+00 4.62 -4.151989556e-01 -2.037137525e+00 -2.593018298e+00 4.64 -4.077960475e-01 -2.002496657e+00 -2.551076628e+00 4.66 -4.005093183e-01 -1.968221196e+00 -2.509642052e+00 4.68 -3.933378037e-01 -1.934308427e+00 -2.468714021e+00 4.70 -3.862805038e-01 -1.900755466e+00 -2.428291685e+00 4.72 -3.793363862e-01 -1.867559268e+00 -2.388373913e+00 4.74 -3.725043884e-01 -1.834716644e+00 -2.348959311e+00 4.76 -3.657834204e-01 -1.802224270e+00 -2.310046236e+00 4.78 -3.591723670e-01 -1.770078703e+00 -2.271632818e+00 4.80 -3.526700902e-01 -1.738276389e+00 -2.233716969e+00 4.82 -3.462754312e-01 -1.706813679e+00 -2.196296403e+00 4.84 -3.399872126e-01 -1.675686840e+00 -2.159368647e+00 4.86 -3.338042402e-01 -1.644892062e+00 -2.122931055e+00 4.88 -3.277253050e-01 -1.614425477e+00 -2.086980823e+00 4.90 -3.217491848e-01 -1.584283165e+00 -2.051515000e+00 4.92 -3.150782763e-01 -1.551409712e+00 -2.013193736e+00 4.94 -2.976927342e-01 -1.476908856e+00 -1.929077874e+00 4.96 -2.444564225e-01 -1.254773780e+00 -1.674340136e+00 4.98 -1.281027550e-01 -7.195707539e-01 -1.008672066e+00 5.00 -2.843444620e-22 -1.056940009e-21 -1.107214172e-21 5.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00 0.000000000e+00