# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Fereidonnejad-R-Moghaddam-A-O-Moaddeli-M--Al-Ti # implementation = 2022--Fereidonnejad-R--Al-Ti--LAMMPS--ipr1 # composition = AlTi3 # 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 1.677217045e+02 nan nan 0.90 1.597537741e+02 nan nan 0.92 1.520985640e+02 nan nan 0.94 1.447461701e+02 nan nan 0.96 1.376868830e+02 1.719457915e+02 nan 0.98 1.309111912e+02 1.643569274e+02 1.365056928e+02 1.00 1.244097836e+02 1.570461949e+02 1.310357418e+02 1.02 1.181735515e+02 1.500052760e+02 1.257728186e+02 1.04 1.121935903e+02 1.432260094e+02 1.207063036e+02 1.06 1.064612009e+02 1.367003936e+02 1.158261801e+02 1.08 1.009678909e+02 1.304205895e+02 1.111230624e+02 1.10 9.570537444e+01 1.243789226e+02 1.065882066e+02 1.12 9.066557290e+01 1.185678843e+02 1.022135064e+02 1.14 8.584061425e+01 1.129801331e+02 9.799147652e+01 1.16 8.122283253e+01 1.076084950e+02 9.391522632e+01 1.18 7.680476678e+01 1.024459643e+02 8.997842624e+01 1.20 7.257915973e+01 9.748570278e+01 8.617526900e+01 1.22 6.853895613e+01 9.272103960e+01 8.250042779e+01 1.24 6.467730083e+01 8.814547053e+01 7.894901315e+01 1.26 6.098753654e+01 8.375265683e+01 7.551652991e+01 1.28 5.746320147e+01 7.953642402e+01 7.219883529e+01 1.30 5.409802662e+01 7.549076033e+01 6.899209894e+01 1.32 5.088593295e+01 7.160981502e+01 6.589276562e+01 1.34 4.782102837e+01 6.788789650e+01 6.289752072e+01 1.36 4.489760457e+01 6.431947024e+01 6.000325904e+01 1.38 4.211013370e+01 6.089915664e+01 5.720705668e+01 1.40 3.945326493e+01 5.762172866e+01 5.450614612e+01 1.42 3.692182097e+01 5.448210942e+01 5.189789434e+01 1.44 3.451079445e+01 5.147536969e+01 4.937978386e+01 1.46 3.221534420e+01 4.859672524e+01 4.694939633e+01 1.48 3.003079160e+01 4.584153422e+01 4.460439863e+01 1.50 2.795261675e+01 4.320529440e+01 4.234253109e+01 1.52 2.597645470e+01 4.068364038e+01 4.016159773e+01 1.54 2.409809164e+01 3.827234081e+01 3.805945812e+01 1.56 2.231346106e+01 3.596729550e+01 3.603402080e+01 1.58 2.061863993e+01 3.376453259e+01 3.408323798e+01 1.60 1.900984495e+01 3.166020562e+01 3.220510128e+01 1.62 1.748342866e+01 2.965059072e+01 3.039763855e+01 1.64 1.603587578e+01 2.773208363e+01 2.865891130e+01 1.66 1.466379943e+01 2.590119691e+01 2.698701293e+01 1.68 1.336393744e+01 2.415455700e+01 2.538006741e+01 1.70 1.213314870e+01 2.248890141e+01 2.383622845e+01 1.72 1.096840961e+01 2.090107586e+01 2.235367897e+01 1.74 9.866810470e+00 1.938803149e+01 2.093063089e+01 1.76 8.825552025e+00 1.794682207e+01 1.956532510e+01 1.78 7.841942039e+00 1.657460127e+01 1.825603159e+01 1.80 6.913391910e+00 1.526861991e+01 1.700104972e+01 1.82 6.037413381e+00 1.402622331e+01 1.579870851e+01 1.84 5.211615292e+00 1.284484864e+01 1.464736701e+01 1.86 4.433700416e+00 1.172202233e+01 1.354541471e+01 1.88 3.701462358e+00 1.065535749e+01 1.249127188e+01 1.90 3.012782520e+00 9.642551444e+00 1.148338996e+01 1.92 2.365627149e+00 8.681383203e+00 1.052025190e+01 1.94 1.758044442e+00 7.769711089e+00 9.600372435e+00 1.96 1.188161731e+00 6.905470349e+00 8.722298337e+00 1.98 6.541827385e-01 6.086670825e+00 7.884608628e+00 2.00 1.543849042e-01 5.311394680e+00 7.085914723e+00 2.02 -3.128832192e-01 4.577794172e+00 6.324860519e+00 2.04 -7.492044949e-01 3.884089473e+00 5.600122437e+00 2.06 -1.156095666e+00 3.228566538e+00 4.910409406e+00 2.08 -1.535009746e+00 2.609575028e+00 4.254462797e+00 2.10 -1.887338338e+00 2.025526277e+00 3.631056300e+00 2.12 -2.214413897e+00 1.474891310e+00 3.038995761e+00 2.14 -2.517511908e+00 9.561989125e-01 2.477118966e+00 2.16 -2.797853015e+00 4.680337411e-01 1.944295387e+00 2.18 -3.056605075e+00 9.034492431e-03 1.439425881e+00 2.20 -3.294885148e+00 -4.221078878e-01 9.614423618e-01 2.22 -3.513761430e+00 -8.266519455e-01 5.093074269e-01 2.24 -3.714255124e+00 -1.205807413e+00 8.201396079e-02 2.26 -3.897342240e+00 -1.560736857e+00 -3.214152944e-01 2.28 -4.063955355e+00 -1.892557284e+00 -7.019281916e-01 2.30 -4.214985295e+00 -2.202341695e+00 -1.060443654e+00 2.32 -4.351282780e+00 -2.491120603e+00 -1.397852170e+00 2.34 -4.473659997e+00 -2.759883502e+00 -1.715016309e+00 2.36 -4.582892133e+00 -3.009580297e+00 -2.012771250e+00 2.38 -4.679718847e+00 -3.241122690e+00 -2.291925318e+00 2.40 -4.764845694e+00 -3.455385527e+00 -2.553260540e+00 2.42 -4.838945501e+00 -3.653208101e+00 -2.797533204e+00 2.44 -4.902659692e+00 -3.835395454e+00 -3.025474426e+00 2.46 -4.956599570e+00 -4.002723777e+00 -3.237790720e+00 2.48 -5.001347546e+00 -4.155945030e+00 -3.435164578e+00 2.50 -5.037458335e+00 -4.295779760e+00 -3.618255040e+00 2.52 -5.065460158e+00 -4.422917272e+00 -3.787698278e+00 2.54 -5.085863543e+00 -4.538016862e+00 -3.944108169e+00 2.56 -5.099168486e+00 -4.641708993e+00 -4.088076869e+00 2.58 -5.105850389e+00 -4.734596435e+00 -4.220175390e+00 2.60 -5.106359376e+00 -4.817255367e+00 -4.340954160e+00 2.62 -5.101121489e+00 -4.890236427e+00 -4.450943589e+00 2.64 -5.090539832e+00 -4.954065739e+00 -4.550654630e+00 2.66 -5.074995669e+00 -5.009245889e+00 -4.640579322e+00 2.68 -5.054849463e+00 -5.056256873e+00 -4.721191339e+00 2.70 -5.030441874e+00 -5.095557003e+00 -4.792946523e+00 2.72 -5.002094719e+00 -5.127583790e+00 -4.856283413e+00 2.74 -4.970111887e+00 -5.152754781e+00 -4.911623766e+00 2.76 -4.934780206e+00 -5.171468374e+00 -4.959373064e+00 2.78 -4.896370276e+00 -5.184104601e+00 -4.999921015e+00 2.80 -4.855137269e+00 -5.191025878e+00 -5.033642048e+00 2.82 -4.811321683e+00 -5.192577857e+00 -5.060895990e+00 2.84 -4.765150070e+00 -5.189094923e+00 -5.082035725e+00 2.86 -4.716835726e+00 -5.180901577e+00 -5.097408744e+00 2.88 -4.666579355e+00 -5.168306548e+00 -5.107347782e+00 2.90 -4.614569696e+00 -5.151603051e+00 -5.112170729e+00 2.92 -4.560984125e+00 -5.131069479e+00 -5.112181199e+00 2.94 -4.505989231e+00 -5.106970065e+00 -5.107669090e+00 2.96 -4.449741357e+00 -5.079555515e+00 -5.098911112e+00 2.98 -4.392387129e+00 -5.049063619e+00 -5.086171314e+00 3.00 -4.334063947e+00 -5.015719829e+00 -5.069701578e+00 3.02 -4.274900466e+00 -4.979737821e+00 -5.049742104e+00 3.04 -4.215017038e+00 -4.941320026e+00 -5.026521881e+00 3.06 -4.154526151e+00 -4.900658145e+00 -5.000259131e+00 3.08 -4.093532835e+00 -4.857933637e+00 -4.971161749e+00 3.10 -4.032135055e+00 -4.813318189e+00 -4.939427718e+00 3.12 -3.970424080e+00 -4.766974166e+00 -4.905245519e+00 3.14 -3.908484839e+00 -4.719055040e+00 -4.868794517e+00 3.16 -3.846396257e+00 -4.669705803e+00 -4.830245337e+00 3.18 -3.784231580e+00 -4.619063360e+00 -4.789760231e+00 3.20 -3.722058674e+00 -4.567256907e+00 -4.747493420e+00 3.22 -3.659940322e+00 -4.514408289e+00 -4.703591437e+00 3.24 -3.597934496e+00 -4.460632349e+00 -4.658193447e+00 3.26 -3.536094624e+00 -4.406037257e+00 -4.611431561e+00 3.28 -3.474469837e+00 -4.350724822e+00 -4.563431135e+00 3.30 -3.413105209e+00 -4.294790798e+00 -4.514311059e+00 3.32 -3.352041982e+00 -4.238325173e+00 -4.464184037e+00 3.34 -3.291317785e+00 -4.181412438e+00 -4.413220538e+00 3.36 -3.230966833e+00 -4.124131861e+00 -4.362741648e+00 3.38 -3.171020128e+00 -4.066557730e+00 -4.315237085e+00 3.40 -3.111505639e+00 -4.008759598e+00 -4.265217352e+00 3.42 -3.052448483e+00 -3.950802513e+00 -4.211281477e+00 3.44 -2.993871087e+00 -3.892747234e+00 -4.156906952e+00 3.46 -2.935793354e+00 -3.834650447e+00 -4.102169879e+00 3.48 -2.878232811e+00 -3.776564960e+00 -4.047142053e+00 3.50 -2.821204753e+00 -3.718539895e+00 -3.991891154e+00 3.52 -2.764722386e+00 -3.660620876e+00 -3.936480934e+00 3.54 -2.708796951e+00 -3.602850194e+00 -3.880971397e+00 3.56 -2.653437857e+00 -3.545266983e+00 -3.825418968e+00 3.58 -2.598652796e+00 -3.487907373e+00 -3.769876662e+00 3.60 -2.544447859e+00 -3.430804642e+00 -3.714394241e+00 3.62 -2.490827649e+00 -3.373989365e+00 -3.659018364e+00 3.64 -2.437795382e+00 -3.317489546e+00 -3.603792734e+00 3.66 -2.385352991e+00 -3.261330758e+00 -3.548758239e+00 3.68 -2.333501223e+00 -3.205536260e+00 -3.493953084e+00 3.70 -2.282239736e+00 -3.150127124e+00 -3.439412920e+00 3.72 -2.231567188e+00 -3.095122348e+00 -3.385170967e+00 3.74 -2.181481326e+00 -3.040538965e+00 -3.331258133e+00 3.76 -2.131979074e+00 -2.986392151e+00 -3.277703124e+00 3.78 -2.083056620e+00 -2.932695323e+00 -3.224532556e+00 3.80 -2.034709495e+00 -2.879460235e+00 -3.171771055e+00 3.82 -1.986932659e+00 -2.826697075e+00 -3.119441359e+00 3.84 -1.939720594e+00 -2.774414549e+00 -3.067564410e+00 3.86 -1.893361414e+00 -2.722619970e+00 -3.016159450e+00 3.88 -1.850707261e+00 -2.671319338e+00 -2.965244099e+00 3.90 -1.771217173e+00 -2.620517422e+00 -2.914834449e+00 3.92 -1.396038592e+00 -2.570217836e+00 -2.864945134e+00 3.94 -1.364903340e+00 -2.520423114e+00 -2.815589412e+00 3.96 -1.334331076e+00 -2.471134782e+00 -2.766779235e+00 3.98 -1.304316171e+00 -2.422353434e+00 -2.718525320e+00 4.00 -1.274852782e+00 -2.374078796e+00 -2.670837215e+00 4.02 -1.245934874e+00 -2.326309799e+00 -2.623723359e+00 4.04 -1.217556240e+00 -2.279044647e+00 -2.577191149e+00 4.06 -1.189710517e+00 -2.232280885e+00 -2.531246993e+00 4.08 -1.162391210e+00 -2.185932552e+00 -2.485896368e+00 4.10 -1.135591705e+00 -2.133015291e+00 -2.441143869e+00 4.12 -1.109305285e+00 -2.039188149e+00 -2.396993264e+00 4.14 -1.083525148e+00 -1.848756601e+00 -2.353447540e+00 4.16 -1.058244419e+00 -1.673559907e+00 -2.310508946e+00 4.18 -1.033456164e+00 -1.632445403e+00 -2.268179042e+00 4.20 -1.009153404e+00 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