# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Fereidonnejad-R-Moghaddam-A-O-Moaddeli-M--Al-Zr # implementation = 2022--Fereidonnejad-R--Al-Zr--LAMMPS--ipr1 # composition = AlZr3 # 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 nan nan nan 0.90 2.361919536e+02 nan nan 0.92 2.256499082e+02 nan nan 0.94 2.154992288e+02 nan nan 0.96 2.057279532e+02 nan nan 0.98 1.963244331e+02 2.489878485e+02 nan 1.00 1.872773136e+02 2.382990701e+02 nan 1.02 1.785755178e+02 2.280079863e+02 1.858939081e+02 1.04 1.702082333e+02 2.181015424e+02 1.781202194e+02 1.06 1.621649025e+02 2.085670405e+02 1.706899837e+02 1.08 1.544352143e+02 1.993921339e+02 1.635900985e+02 1.10 1.470090973e+02 1.905648204e+02 1.568065385e+02 1.12 1.398767153e+02 1.820734368e+02 1.503245732e+02 1.14 1.330284630e+02 1.739066523e+02 1.441290124e+02 1.16 1.264549622e+02 1.660534620e+02 1.382044616e+02 1.18 1.201470599e+02 1.585031803e+02 1.325355723e+02 1.20 1.140958255e+02 1.512454350e+02 1.271072728e+02 1.22 1.082925486e+02 1.442701598e+02 1.219049709e+02 1.24 1.027287374e+02 1.375675883e+02 1.169147208e+02 1.26 9.739611666e+01 1.311282474e+02 1.121233516e+02 1.28 9.228662577e+01 1.249429502e+02 1.075185568e+02 1.30 8.739241695e+01 1.190027900e+02 1.030889477e+02 1.32 8.270585314e+01 1.132991332e+02 9.882407314e+01 1.34 7.821950584e+01 1.078236132e+02 9.471441215e+01 1.36 7.392615284e+01 1.025681233e+02 9.075134342e+01 1.38 6.981877577e+01 9.752481118e+01 8.692709810e+01 1.40 6.589055752e+01 9.268607161e+01 8.323470025e+01 1.42 6.213487946e+01 8.804454069e+01 7.966789989e+01 1.44 5.854531858e+01 8.359308943e+01 7.622110215e+01 1.46 5.511564445e+01 7.932481763e+01 7.288929591e+01 1.48 5.183981605e+01 7.523304778e+01 6.966798406e+01 1.50 4.871197849e+01 7.131131916e+01 6.655311733e+01 1.52 4.572645962e+01 6.755338187e+01 6.354103282e+01 1.54 4.287776656e+01 6.395319109e+01 6.062839784e+01 1.56 4.016058209e+01 6.050490138e+01 5.781215956e+01 1.58 3.756976104e+01 5.720286111e+01 5.508950053e+01 1.60 3.510032659e+01 5.404160692e+01 5.245779972e+01 1.62 3.274746648e+01 5.101585841e+01 4.991459902e+01 1.64 3.050652929e+01 4.812051286e+01 4.745757464e+01 1.66 2.837302053e+01 4.535064000e+01 4.508451300e+01 1.68 2.634259894e+01 4.270147702e+01 4.279329070e+01 1.70 2.441107253e+01 4.016842362e+01 4.058185794e+01 1.72 2.257439482e+01 3.774703712e+01 3.844822513e+01 1.74 2.082866104e+01 3.543302779e+01 3.639045214e+01 1.76 1.917010424e+01 3.322225419e+01 3.440663976e+01 1.78 1.759509162e+01 3.111071866e+01 3.249492319e+01 1.80 1.610012070e+01 2.909456293e+01 3.065346702e+01 1.82 1.468181568e+01 2.717006382e+01 2.888046166e+01 1.84 1.333692374e+01 2.533362901e+01 2.717412072e+01 1.86 1.206231143e+01 2.358179300e+01 2.553267940e+01 1.88 1.085496113e+01 2.191121310e+01 2.395439349e+01 1.90 9.711967525e+00 2.031866553e+01 2.243753896e+01 1.92 8.630534169e+00 1.880104169e+01 2.098041197e+01 1.94 7.607970088e+00 1.735534441e+01 1.958132917e+01 1.96 6.641686463e+00 1.597868443e+01 1.823862830e+01 1.98 5.729193382e+00 1.466827685e+01 1.695066883e+01 2.00 4.868096639e+00 1.342143781e+01 1.571583286e+01 2.02 4.056094628e+00 1.223558112e+01 1.453252592e+01 2.04 3.290975285e+00 1.110821510e+01 1.339917789e+01 2.06 2.570613111e+00 1.003693945e+01 1.231424386e+01 2.08 1.892966270e+00 9.019442221e+00 1.127620496e+01 2.10 1.256073748e+00 8.053496861e+00 1.028356917e+01 2.12 6.580525920e-01 7.136959382e+00 9.334872040e+00 2.14 9.709521772e-02 6.267765577e+00 8.428677316e+00 2.16 -4.285332114e-01 5.443928322e+00 7.563577544e+00 2.18 -9.204973345e-01 4.663534969e+00 6.738194555e+00 2.20 -1.380394071e+00 3.924744815e+00 5.951179877e+00 2.22 -1.809755033e+00 3.225786633e+00 5.201215070e+00 2.24 -2.210048864e+00 2.564956302e+00 4.487011984e+00 2.26 -2.582683510e+00 1.940614485e+00 3.807312931e+00 2.28 -2.929008429e+00 1.351184391e+00 3.160890795e+00 2.30 -3.250316729e+00 7.951496067e-01 2.546549070e+00 2.32 -3.547847238e+00 2.710519868e-01 1.963121821e+00 2.34 -3.822786522e+00 -2.225103802e-01 1.409473606e+00 2.36 -4.076270827e+00 -6.868851472e-01 8.844993213e-01 2.38 -4.309387967e+00 -1.123367624e+00 3.871240027e-01 2.40 -4.523179151e+00 -1.533202625e+00 -8.369741732e-02 2.42 -4.718640749e+00 -1.917586263e+00 -5.289804047e-01 2.44 -4.896726004e+00 -2.277667688e+00 -9.497111550e-01 2.46 -5.058346683e+00 -2.614550760e+00 -1.346846956e+00 2.48 -5.204374676e+00 -2.929295677e+00 -1.721316590e+00 2.50 -5.335643544e+00 -3.222920550e+00 -2.074020760e+00 2.52 -5.452950006e+00 -3.496404070e+00 -2.405832542e+00 2.54 -5.557055387e+00 -3.750695520e+00 -2.717597860e+00 2.56 -5.648687008e+00 -3.986709926e+00 -3.010135976e+00 2.58 -5.728539529e+00 -4.205323951e+00 -3.284240003e+00 2.60 -5.797277565e+00 -4.407377366e+00 -3.540677428e+00 2.62 -5.855551924e+00 -4.593674515e+00 -3.780190644e+00 2.64 -5.903993195e+00 -4.764985708e+00 -4.003497492e+00 2.66 -5.943200721e+00 -4.922048582e+00 -4.211291817e+00 2.68 -5.973743797e+00 -5.065569393e+00 -4.404244017e+00 2.70 -5.996163054e+00 -5.196224269e+00 -4.583001603e+00 2.72 -6.010971783e+00 -5.314660408e+00 -4.748189762e+00 2.74 -6.018657201e+00 -5.421497235e+00 -4.900411911e+00 2.76 -6.019681664e+00 -5.517327511e+00 -5.040250262e+00 2.78 -6.014483823e+00 -5.602718405e+00 -5.168266378e+00 2.80 -6.003479734e+00 -5.678212516e+00 -5.285001722e+00 2.82 -5.987063915e+00 -5.744328863e+00 -5.390978211e+00 2.84 -5.965610356e+00 -5.801563834e+00 -5.486698759e+00 2.86 -5.939473490e+00 -5.850392097e+00 -5.572647810e+00 2.88 -5.908989113e+00 -5.891267481e+00 -5.649291878e+00 2.90 -5.874475268e+00 -5.924623938e+00 -5.717080246e+00 2.92 -5.836233091e+00 -5.950881831e+00 -5.776453702e+00 2.94 -5.794547613e+00 -5.970450110e+00 -5.827847135e+00 2.96 -5.749688531e+00 -5.983719034e+00 -5.871678003e+00 2.98 -5.701910946e+00 -5.991060390e+00 -5.908346063e+00 3.00 -5.651456059e+00 -5.992828302e+00 -5.938234031e+00 3.02 -5.598551845e+00 -5.989360008e+00 -5.961708221e+00 3.04 -5.543413695e+00 -5.980976606e+00 -5.979119166e+00 3.06 -5.486245020e+00 -5.967983762e+00 -5.990802214e+00 3.08 -5.427237842e+00 -5.950672401e+00 -5.997078113e+00 3.10 -5.366573343e+00 -5.929319354e+00 -5.998253567e+00 3.12 -5.304422403e+00 -5.904187983e+00 -5.994621781e+00 3.14 -5.240946102e+00 -5.875528787e+00 -5.986462985e+00 3.16 -5.176296204e+00 -5.843579968e+00 -5.974044938e+00 3.18 -5.110615621e+00 -5.808567982e+00 -5.957623421e+00 3.20 -5.044038848e+00 -5.770708067e+00 -5.937442703e+00 3.22 -4.976692390e+00 -5.730204743e+00 -5.913736004e+00 3.24 -4.908695153e+00 -5.687252294e+00 -5.886725927e+00 3.26 -4.840158834e+00 -5.642035229e+00 -5.856624888e+00 3.28 -4.771188279e+00 -5.594728724e+00 -5.823635523e+00 3.30 -4.701881833e+00 -5.545499041e+00 -5.787951082e+00 3.32 -4.632331669e+00 -5.494503932e+00 -5.749755809e+00 3.34 -4.562624105e+00 -5.441893029e+00 -5.709225310e+00 3.36 -4.492839899e+00 -5.387808210e+00 -5.666526904e+00 3.38 -4.423054544e+00 -5.332383952e+00 -5.621819965e+00 3.40 -4.353338533e+00 -5.275747671e+00 -5.575256246e+00 3.42 -4.283757621e+00 -5.218020049e+00 -5.526980200e+00 3.44 -4.214373073e+00 -5.159315334e+00 -5.477129278e+00 3.46 -4.145241900e+00 -5.099741645e+00 -5.425834224e+00 3.48 -4.076417083e+00 -5.039401253e+00 -5.373220062e+00 3.50 -4.007947784e+00 -4.978390849e+00 -5.319422115e+00 3.52 -3.939879553e+00 -4.916801805e+00 -5.264592467e+00 3.54 -3.872254520e+00 -4.854720422e+00 -5.208762312e+00 3.56 -3.805111580e+00 -4.792228166e+00 -5.151988082e+00 3.58 -3.738486567e+00 -4.729401895e+00 -5.094428441e+00 3.60 -3.672412421e+00 -4.666314075e+00 -5.036174472e+00 3.62 -3.606919349e+00 -4.603032989e+00 -4.977312523e+00 3.64 -3.542034972e+00 -4.539622932e+00 -4.917924406e+00 3.66 -3.477784473e+00 -4.476144400e+00 -4.858087599e+00 3.68 -3.414190731e+00 -4.412654275e+00 -4.797875431e+00 3.70 -3.351274449e+00 -4.349205992e+00 -4.737357268e+00 3.72 -3.289054282e+00 -4.285849712e+00 -4.676598685e+00 3.74 -3.227546952e+00 -4.222632469e+00 -4.615661635e+00 3.76 -3.166767358e+00 -4.159598332e+00 -4.554604609e+00 3.78 -3.106728684e+00 -4.096788540e+00 -4.493482791e+00 3.80 -3.047442499e+00 -4.034241648e+00 -4.432348205e+00 3.82 -2.988918853e+00 -3.971993651e+00 -4.371249858e+00 3.84 -2.931166367e+00 -3.910078114e+00 -4.310233879e+00 3.86 -2.874192319e+00 -3.848526290e+00 -4.249343645e+00 3.88 -2.818002728e+00 -3.787367238e+00 -4.188619911e+00 3.90 -2.762602428e+00 -3.726627928e+00 -4.128100925e+00 3.92 -2.707995146e+00 -3.666333349e+00 -4.067822552e+00 3.94 -2.654183568e+00 -3.606506605e+00 -4.007818374e+00 3.96 -2.601169406e+00 -3.547169016e+00 -3.948119804e+00 3.98 -2.548953465e+00 -3.488340204e+00 -3.888756186e+00 4.00 -2.497535698e+00 -3.430038183e+00 -3.829754889e+00 4.02 -2.445034704e+00 -3.372279439e+00 -3.771141405e+00 4.04 -2.364727125e+00 -3.315079011e+00 -3.712939434e+00 4.06 -2.162145861e+00 -3.258450568e+00 -3.655170973e+00 4.08 -1.579494160e+00 -3.202406478e+00 -3.597856396e+00 4.10 -1.520176065e+00 -3.146957878e+00 -3.541014535e+00 4.12 -1.488893276e+00 -3.092114739e+00 -3.484662752e+00 4.14 -1.458173296e+00 -3.037885931e+00 -3.428817011e+00 4.16 -1.428009664e+00 -2.984279281e+00 -3.373491951e+00 4.18 -1.398395789e+00 -2.931301626e+00 -3.318700948e+00 4.20 -1.369324967e+00 -2.878958877e+00 -3.264456179e+00 4.22 -1.340790392e+00 -2.827256059e+00 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-1.833872868e+00 -2.346808666e+00 4.60 -4.227319383e-01 -1.798864694e+00 -2.304656046e+00 4.62 -4.152119321e-01 -1.764347535e+00 -2.263115393e+00 4.64 -4.078090260e-01 -1.730318721e+00 -2.222183962e+00 4.66 -4.005222939e-01 -1.696775393e+00 -2.181858690e+00 4.68 -3.933507715e-01 -1.663714528e+00 -2.142136219e+00 4.70 -3.862934591e-01 -1.631132940e+00 -2.103012916e+00 4.72 -3.793493244e-01 -1.599027299e+00 -2.064484888e+00 4.74 -3.725173050e-01 -1.567394141e+00 -2.026548004e+00 4.76 -3.657963111e-01 -1.536229876e+00 -1.989197912e+00 4.78 -3.591852276e-01 -1.505530801e+00 -1.952430053e+00 4.80 -3.526829167e-01 -1.475293106e+00 -1.916239678e+00 4.82 -3.462882197e-01 -1.445512890e+00 -1.880621863e+00 4.84 -3.399999593e-01 -1.416186160e+00 -1.845571522e+00 4.86 -3.338169415e-01 -1.387308847e+00 -1.811083421e+00 4.88 -3.277379573e-01 -1.358876810e+00 -1.777152190e+00 4.90 -3.217617848e-01 -1.330885846e+00 -1.743772339e+00 4.92 -3.150907806e-01 -1.300957274e+00 -1.708465970e+00 4.94 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