# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2010--Mendelev-M-I-Rahman-M-J-Hoyt-J-J-Asta-M--fictional-Al-3 # implementation = 2010--Mendelev-M-I--fictional-Al-3--LAMMPS--ipr1 # composition = Al # 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 2024-11-27 r A1--Cu--fcc A15--beta-W A2--W--bcc A3'--alpha-La--d A3--Mg--hcp A4--C--dc A5--beta-Sn A6--In--bct A7--alpha-As Ah--alpha-Po--sc 0.50 nan nan nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan nan nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 1.526669072e+15 nan 0.82 nan nan nan nan nan nan nan nan 1.342477045e+15 nan 0.84 nan nan nan nan nan nan nan nan 1.175473496e+15 nan 0.86 nan nan nan nan nan 7.527179885e+14 nan nan 1.023710558e+15 nan 0.88 nan nan nan nan nan 6.328927864e+14 nan nan 8.854982920e+14 nan 0.90 nan nan nan nan nan 5.235371427e+14 nan nan 7.593625566e+14 nan 0.92 nan nan nan nan nan 4.235323061e+14 nan nan 6.440158260e+14 nan 0.94 nan nan nan nan nan 3.319030430e+14 nan nan 5.383322594e+14 nan 0.96 nan nan nan nan nan 2.477964852e+14 nan nan 4.413254045e+14 nan 0.98 nan nan nan 1.598214960e+15 1.598216403e+15 1.704654841e+14 nan nan 3.521297311e+14 8.224949798e+14 1.00 nan 7.115228690e+14 nan 1.442169968e+15 1.442173607e+15 1.001351427e+14 7.368607695e+14 nan 2.699812096e+14 7.123969179e+14 1.02 nan 6.099034322e+14 nan 1.298160809e+15 1.298165716e+15 5.487729205e+13 6.338123195e+14 nan 1.942011985e+14 6.108133758e+14 1.04 nan 5.159970148e+14 nan 1.165052808e+15 1.165058527e+15 3.030875383e+13 5.385873731e+14 nan 1.241859250e+14 5.169414778e+14 1.06 nan 4.290901806e+14 nan 1.041837424e+15 1.041843712e+15 1.686221162e+13 4.504605027e+14 nan 6.985362626e+13 4.300666357e+14 1.08 nan 3.485461618e+14 nan 9.276172457e+14 9.276238720e+14 9.445728845e+12 3.687866081e+14 nan 3.945420476e+13 3.495510900e+14 1.10 nan 2.737967345e+14 nan 8.215909814e+14 8.215976391e+14 5.325277912e+12 2.929888830e+14 7.144770025e+14 2.243166762e+13 2.748252685e+14 1.12 7.230333433e+14 2.043330392e+14 5.785709846e+14 7.230400493e+14 7.230460692e+14 3.020396650e+12 2.225505589e+14 6.216004045e+14 1.283248045e+13 2.053804724e+14 1.14 6.313107053e+14 1.396988652e+14 4.943715575e+14 6.313192179e+14 6.313235165e+14 1.722838315e+12 1.570080735e+14 5.351671042e+14 7.383665194e+12 1.407614112e+14 1.16 5.458432450e+14 8.390646291e+13 4.159217061e+14 5.458496244e+14 5.458510199e+14 9.879447789e+11 9.724005240e+13 4.546317378e+14 4.271606970e+12 8.472348228e+13 1.18 4.661106135e+14 4.977433844e+13 3.427423336e+14 4.661113962e+14 4.661093442e+14 5.693450253e+11 5.775688842e+13 3.795018482e+14 2.483830510e+12 5.028988834e+13 1.20 3.916424426e+14 2.969247904e+13 2.743998086e+14 3.916365402e+14 3.916316972e+14 3.296212102e+11 3.449897472e+13 3.093327816e+14 1.451179770e+12 3.001667255e+13 1.22 3.220117602e+14 1.780649540e+13 2.105021352e+14 3.220013420e+14 3.219952043e+14 1.916427773e+11 2.071609940e+13 2.437230792e+14 8.516244482e+11 1.800970379e+13 1.24 2.568324338e+14 1.073166175e+13 1.506949391e+14 2.568215682e+14 2.568157921e+14 1.118528934e+11 1.250165976e+13 1.823102949e+14 5.018392948e+11 1.085881032e+13 1.26 1.957561400e+14 6.498020478e+12 9.613355301e+13 1.957487775e+14 1.957448087e+14 6.551208629e+10 7.579627645e+12 1.247669162e+14 2.968485629e+11 6.577570606e+12 1.28 1.384682662e+14 3.951789235e+12 5.947227725e+13 1.384667468e+14 1.384654961e+14 3.849105693e+10 4.615471983e+12 7.754606033e+13 1.762073455e+11 4.001670389e+12 1.30 8.792977162e+13 2.413125363e+12 3.696875938e+13 8.793345270e+13 8.793471767e+13 2.267814196e+10 2.821927682e+12 4.827308582e+13 1.049296587e+11 2.444580517e+12 1.32 5.517280242e+13 1.479170237e+12 2.308498609e+13 5.517744811e+13 5.517946964e+13 1.339400341e+10 1.731886529e+12 3.018961678e+13 6.266485921e+10 1.499177019e+12 1.34 3.477552538e+13 9.098897750e+11 1.447755987e+13 3.477894361e+13 3.478071867e+13 7.927073510e+09 1.066670215e+12 1.896330594e+13 3.752033060e+10 9.227525608e+11 1.36 2.201322852e+13 5.615319163e+11 9.116523220e+12 2.201506909e+13 2.201628584e+13 4.699495169e+09 6.591434987e+11 1.196108202e+13 2.251595366e+10 5.699001104e+11 1.38 1.399129470e+13 3.475835781e+11 5.762761589e+12 1.399197677e+13 1.399266365e+13 2.789649541e+09 4.085780571e+11 7.573977704e+12 1.353812666e+10 3.530924266e+11 1.40 8.926853443e+12 2.157376860e+11 3.655949260e+12 8.926910614e+12 8.927220483e+12 1.657375064e+09 2.539925567e+11 4.813638105e+12 8.153285846e+09 2.194057841e+11 1.42 5.716198401e+12 1.342333415e+11 2.327206301e+12 5.716024997e+12 5.716127297e+12 9.850677334e+08 1.583150828e+11 3.069855565e+12 4.916687720e+09 1.367013476e+11 1.44 3.672724211e+12 8.370531868e+10 1.486037332e+12 3.672536103e+12 3.672557708e+12 5.854338222e+08 9.891961568e+10 1.964073150e+12 2.967818207e+09 8.538068356e+10 1.46 2.367265439e+12 5.229941242e+10 9.516574432e+11 2.367148403e+12 2.367158029e+12 3.477298754e+08 6.194463691e+10 1.260363738e+12 1.792599616e+09 5.344478520e+10 1.48 1.530351575e+12 3.273307247e+10 6.110700405e+11 1.530316967e+12 1.530339638e+12 2.063221555e+08 3.886756626e+10 8.110362863e+11 1.083086710e+09 3.352013817e+10 1.50 9.920485447e+11 2.051731172e+10 3.933445620e+11 9.920750682e+11 9.921127565e+11 1.222309565e+08 2.443056246e+10 5.232434040e+11 6.543716574e+08 2.105997269e+10 1.52 6.447480183e+11 1.287644954e+10 2.537718269e+11 6.448055610e+11 6.448512935e+11 7.226693118e+07 1.537941066e+10 3.383800502e+11 3.951899177e+08 1.325139206e+10 1.54 4.200330200e+11 8.089297001e+09 1.640666478e+11 4.200985123e+11 4.201447078e+11 4.261930721e+07 9.693949966e+09 2.193131794e+11 2.384699403e+08 8.348689658e+09 1.56 2.742441129e+11 5.085830135e+09 1.062730993e+11 2.743040073e+11 2.743452407e+11 2.505824138e+07 6.116604115e+09 1.424322025e+11 1.437212419e+08 5.265386522e+09 1.58 1.794237079e+11 3.199251865e+09 6.895653750e+10 1.794716650e+11 1.795050475e+11 1.467987273e+07 3.862452267e+09 9.267487080e+10 8.647088689e+07 3.323518499e+09 1.60 1.176093942e+11 2.013116691e+09 4.481299986e+10 1.176437111e+11 1.176684803e+11 8.563506059e+06 2.440362562e+09 6.040216725e+10 5.191240667e+07 2.099036593e+09 1.62 7.722438244e+10 1.266826825e+09 2.916329201e+10 7.724635403e+10 7.726323237e+10 4.970975657e+06 1.542341319e+09 3.942797838e+10 3.108145186e+07 1.326131508e+09 1.64 5.078618306e+10 7.970456517e+08 1.900200291e+10 5.079859426e+10 5.080912014e+10 2.869207347e+06 9.748505107e+08 2.577151299e+10 1.854912092e+07 8.378726823e+08 1.66 3.344581659e+10 5.012497103e+08 1.239419623e+10 3.345171619e+10 3.345767506e+10 1.645298511e+06 6.160549819e+08 1.686468491e+10 1.102771209e+07 5.292543818e+08 1.68 2.205301077e+10 3.150036232e+08 8.091282649e+09 2.205500253e+10 2.205798872e+10 9.364328253e+05 3.891426814e+08 1.104685263e+10 6.527018241e+06 3.341231297e+08 1.70 1.455624140e+10 1.977637503e+08 5.285889613e+09 1.455617073e+10 1.455737845e+10 5.284320375e+05 2.456286925e+08 7.241697623e+09 3.843371490e+06 2.107452207e+08 1.72 9.616354497e+09 1.239983155e+08 3.454947011e+09 9.615403538e+09 9.615647188e+09 2.952901532e+05 1.548788515e+08 4.750091391e+09 2.249828874e+06 1.327598655e+08 1.74 6.357305087e+09 7.762110943e+07 2.258951994e+09 6.356171794e+09 6.355966096e+09 1.631724456e+05 9.752139318e+07 3.117025480e+09 1.308173208e+06 8.349865576e+07 1.76 4.204910028e+09 4.849377239e+07 1.477169989e+09 4.203944093e+09 4.203585853e+09 8.901772332e+04 6.129793284e+07 2.045842738e+09 7.548499556e+05 5.241308823e+07 1.78 2.782150677e+09 3.022547451e+07 9.658785019e+08 2.781475175e+09 2.781117850e+09 4.785295271e+04 3.844719154e+07 1.342809908e+09 4.318054571e+05 3.282349551e+07 1.80 1.841050447e+09 1.878767089e+07 6.313795388e+08 1.840655601e+09 1.840365193e+09 2.529065861e+04 2.405361616e+07 8.812199896e+08 2.445900798e+05 2.049939086e+07 1.82 1.218248979e+09 1.164141653e+07 4.125137955e+08 1.218063558e+09 1.217856594e+09 1.310515808e+04 1.500398336e+07 5.780940781e+08 1.370029576e+05 1.276210946e+07 1.84 8.059669038e+08 7.187476485e+06 2.693187528e+08 8.059104224e+08 8.057789173e+08 6.635729122e+03 9.327076990e+06 3.790283390e+08 7.576844612e+04 7.916432127e+06 1.86 5.330050579e+08 4.419473220e+06 1.756599922e+08 5.330150415e+08 5.329417205e+08 3.269303441e+03 5.775454737e+06 2.483212415e+08 4.129764992e+04 4.890401480e+06 1.88 3.522880429e+08 2.704906326e+06 1.144339404e+08 3.523242323e+08 3.522906879e+08 1.558729499e+03 3.560420736e+06 1.625291246e+08 2.213610482e+04 3.006984496e+06 1.90 2.326666595e+08 1.646880036e+06 7.444077490e+07 2.327064117e+08 2.326970129e+08 7.140179405e+02 2.183968219e+06 1.062489664e+08 1.163798973e+04 1.839213815e+06 1.92 1.535154214e+08 9.968098832e+05 4.834343051e+07 1.535487060e+08 1.535521722e+08 3.112029912e+02 1.332153688e+06 6.935677136e+07 5.982045891e+03 1.118313442e+06 1.94 1.011710819e+08 5.993548975e+05 3.133463313e+07 1.011953856e+08 1.012044797e+08 1.273362874e+02 8.074741843e+05 4.519718860e+07 2.993885162e+03 6.754749748e+05 1.96 6.658028268e+07 3.577007351e+05 2.026520435e+07 6.659648005e+07 6.660693625e+07 4.803288629e+01 4.859996114e+05 2.939491427e+07 1.451123037e+03 4.049647792e+05 1.98 4.374335474e+07 2.116967641e+05 1.307323030e+07 4.375333515e+07 4.376290031e+07 1.636587039e+01 2.902014240e+05 1.907400933e+07 6.762292653e+02 2.407653826e+05 2.00 2.868407821e+07 1.241085311e+05 8.409574857e+06 2.868973410e+07 2.869745092e+07 5.070042836e+00 1.717479605e+05 1.234472630e+07 2.998378310e+02 1.418060672e+05 2.02 1.876756719e+07 7.198508697e+04 5.392169555e+06 1.877047087e+07 1.877615909e+07 1.724865072e+00 1.006289002e+05 7.966000614e+06 1.244933322e+02 8.264349701e+04 2.04 1.224840913e+07 4.124832247e+04 3.444868835e+06 1.224972501e+07 1.225360899e+07 1.050987749e+00 5.829474264e+04 5.123386687e+06 4.709453553e+01 4.759300064e+04 2.06 7.971005787e+06 2.331035748e+04 2.191809810e+06 7.971502434e+06 7.973966341e+06 1.027343293e+00 3.333922311e+04 3.282909527e+06 1.533482276e+01 2.703988112e+04 2.08 5.170781991e+06 1.296526714e+04 1.388141915e+06 5.170906720e+06 5.172351852e+06 1.011572807e+00 1.878998831e+04 2.094879337e+06 3.618422201e+00 1.512771297e+04 2.10 3.342300671e+06 7.079838297e+03 8.746252579e+05 3.342291642e+06 3.343065405e+06 8.791932727e-01 1.041390843e+04 1.330618419e+06 -6.936325147e-03 8.314934983e+03 2.12 2.151812071e+06 3.783828801e+03 5.478956274e+05 2.151781909e+06 2.152150011e+06 6.599858670e-01 5.660881383e+03 8.408490915e+05 -7.775451262e-01 4.477587105e+03 2.14 1.379246252e+06 1.971446212e+03 3.410067996e+05 1.379233322e+06 1.379376581e+06 4.036719947e-01 3.008307180e+03 5.283280869e+05 -7.809129718e-01 2.353961851e+03 2.16 8.797299614e+05 9.960616983e+02 2.107108321e+05 8.797368349e+05 8.797674323e+05 1.428024281e-01 1.556350385e+03 3.298617164e+05 -7.250528176e-01 1.202682567e+03 2.18 5.580812707e+05 4.843955290e+02 1.291521516e+05 5.580984377e+05 5.580805633e+05 -1.087493589e-01 7.794883702e+02 2.044983059e+05 -7.736760482e-01 5.935539798e+02 2.20 3.519094736e+05 2.241740688e+02 7.845025232e+04 3.519273439e+05 3.518946675e+05 -3.482165229e-01 3.749877602e+02 1.257830295e+05 -9.136080421e-01 2.805599353e+02 2.22 2.204252487e+05 9.681422590e+01 4.717275973e+04 2.204388299e+05 2.204071505e+05 -5.771299881e-01 1.712268088e+02 7.668698037e+04 -1.098487782e+00 1.253953090e+02 2.24 1.370439864e+05 3.746403947e+01 2.804414657e+04 1.370523252e+05 1.370275647e+05 -7.972874155e-01 7.273704550e+01 4.629330410e+04 -1.293628737e+00 5.187294462e+01 2.26 8.449892460e+04 1.155972581e+01 1.645887641e+04 8.450318813e+04 8.448627566e+04 -1.009227089e+00 2.760247571e+01 2.763532036e+04 -1.482107929e+00 1.903707917e+01 2.28 5.161822847e+04 1.261128738e+00 9.519035114e+03 5.162009986e+04 5.160982086e+04 -1.212223216e+00 8.362519386e+00 1.628986301e+04 -1.659151504e+00 5.521907714e+00 2.30 3.120440865e+04 -2.269143873e+00 5.413563013e+03 3.120517954e+04 3.119970558e+04 -1.404864913e+00 9.855430637e-01 9.464792603e+03 -1.825541643e+00 5.961305127e-01 2.32 1.864257784e+04 -3.173989066e+00 3.019317677e+03 1.864297798e+04 1.864059527e+04 -1.585640945e+00 -1.388234042e+00 5.409022205e+03 -1.983179904e+00 -8.682087551e-01 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