# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Oliveira-D-S-Cotta-M-A--Ga-As-Au # implementation = 2021--Oliveira-D-S--Ga-As-Au--LAMMPS--ipr1 # composition = As3Au # 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 2025-07-01 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 3.027802949e+02 nan nan 0.96 2.797652915e+02 nan nan 0.98 2.586346362e+02 nan nan 1.00 2.395024488e+02 nan nan 1.02 2.220227481e+02 nan nan 1.04 2.055011214e+02 2.849919071e+02 nan 1.06 1.904460416e+02 2.644672988e+02 3.319995587e+02 1.08 1.764324960e+02 2.453839844e+02 3.146408687e+02 1.10 1.631705458e+02 2.279339495e+02 2.978371223e+02 1.12 1.509581894e+02 2.116791848e+02 2.813488942e+02 1.14 1.392806046e+02 1.967582398e+02 2.658753343e+02 1.16 1.282627239e+02 1.829948487e+02 2.505670322e+02 1.18 1.179294008e+02 1.699479137e+02 2.361380508e+02 1.20 1.086331556e+02 1.578908978e+02 2.219497519e+02 1.22 9.962747451e+01 1.465764857e+02 2.081536867e+02 1.24 9.131261329e+01 1.359453145e+02 1.949540510e+02 1.26 8.361502515e+01 1.259687033e+02 1.835394335e+02 1.28 7.638541693e+01 1.169535588e+02 1.712984174e+02 1.30 6.963217946e+01 1.083335944e+02 1.597091613e+02 1.32 6.351749164e+01 1.003028326e+02 1.491288534e+02 1.34 5.761264668e+01 9.279930021e+01 1.389235764e+02 1.36 5.216296792e+01 8.602989451e+01 1.293576550e+02 1.38 4.723851821e+01 7.940422116e+01 1.207146871e+02 1.40 4.250793866e+01 7.323744320e+01 1.120629675e+02 1.42 3.811459234e+01 6.735112179e+01 1.038601707e+02 1.44 3.402777714e+01 6.179850221e+01 9.594573695e+01 1.46 3.041788040e+01 5.683669449e+01 8.832279493e+01 1.48 2.688984267e+01 5.191675424e+01 8.103920120e+01 1.50 2.362486176e+01 4.730182050e+01 7.411133819e+01 1.52 2.058781904e+01 4.296192672e+01 6.754508702e+01 1.54 1.789694751e+01 3.887653727e+01 6.136277933e+01 1.56 1.530603852e+01 3.503812329e+01 5.547490528e+01 1.58 1.292855812e+01 3.152327935e+01 5.011989439e+01 1.60 1.075216043e+01 2.823592343e+01 4.514561796e+01 1.62 8.762733333e+00 2.508214794e+01 4.052291664e+01 1.64 6.945654085e+00 2.214637150e+01 3.621877182e+01 1.66 5.426148675e+00 1.946108233e+01 3.219868348e+01 1.68 3.926430891e+00 1.693649480e+01 2.883151575e+01 1.70 2.566162109e+00 1.459738451e+01 2.533438909e+01 1.72 1.333271024e+00 1.242715459e+01 2.208382172e+01 1.74 2.297818311e-01 1.052354075e+01 1.910392634e+01 1.76 -7.791189929e-01 8.834010978e+00 1.631323199e+01 1.78 -1.689651311e+00 7.107660227e+00 1.374854265e+01 1.80 -2.355159246e+00 5.524728917e+00 1.140220750e+01 1.82 -3.034638799e+00 4.077698799e+00 9.320640387e+00 1.84 -3.664490547e+00 2.778823940e+00 7.387638698e+00 1.86 -4.210459027e+00 1.583465020e+00 5.644052359e+00 1.88 -4.679004650e+00 5.061455745e-01 4.076124083e+00 1.90 -5.078617618e+00 -4.627515071e-01 2.705419938e+00 1.92 -5.417331839e+00 -1.333411110e+00 1.437836515e+00 1.94 -5.702450833e+00 -2.115718504e+00 2.995498074e-01 1.96 -5.939873744e+00 -2.817261155e+00 -7.246118368e-01 1.98 -6.096773837e+00 -3.444842564e+00 -1.646789974e+00 2.00 -6.247715886e+00 -3.930052353e+00 -2.382116622e+00 2.02 -6.359478877e+00 -4.385602528e+00 -3.066164700e+00 2.04 -6.432572374e+00 -4.827765343e+00 -3.717512633e+00 2.06 -6.468686274e+00 -5.216257171e+00 -4.284249244e+00 2.08 -6.470486027e+00 -5.554954589e+00 -4.771625353e+00 2.10 -6.441572758e+00 -5.846555182e+00 -5.184434638e+00 2.12 -6.386611999e+00 -6.093707296e+00 -5.527215196e+00 2.14 -6.289591375e+00 -6.257008785e+00 -5.796154937e+00 2.16 -6.194122570e+00 -6.415741954e+00 -6.019335877e+00 2.18 -6.085091987e+00 -6.532332821e+00 -6.195560385e+00 2.20 -5.966915911e+00 -6.610990378e+00 -6.333563261e+00 2.22 -5.842146500e+00 -6.656436757e+00 -6.441966892e+00 2.24 -5.580768425e+00 -6.673458059e+00 -6.528567219e+00 2.26 -5.447364133e+00 -6.666146844e+00 -6.598233742e+00 2.28 -5.309294198e+00 -6.638233813e+00 -6.467727774e+00 2.30 -5.167656799e+00 -6.593775220e+00 -6.503554977e+00 2.32 -5.023446451e+00 -6.536209465e+00 -6.522031138e+00 2.34 -4.877526892e+00 -6.375409683e+00 -6.524311401e+00 2.36 -4.730713348e+00 -6.293770861e+00 -6.510764082e+00 2.38 -4.583611257e+00 -6.201664678e+00 -6.481730326e+00 2.40 -4.436158995e+00 -6.008073978e+00 -6.437612341e+00 2.42 -4.288565165e+00 -5.894560785e+00 -6.378888121e+00 2.44 -4.141225392e+00 -5.770695961e+00 -6.306073105e+00 2.46 -3.994772332e+00 -5.637933789e+00 -6.206257246e+00 2.48 -3.850262868e+00 -5.497768286e+00 -6.105705314e+00 2.50 -3.708812597e+00 -5.351797164e+00 -5.991534699e+00 2.52 -3.571604286e+00 -5.201816486e+00 -5.865046933e+00 2.54 -3.439850905e+00 -5.049644687e+00 -5.728873702e+00 2.56 -3.314965980e+00 -4.897100200e+00 -5.585762479e+00 2.58 -3.197275329e+00 -4.746001460e+00 -5.438440064e+00 2.60 -3.087558250e+00 -4.588111844e+00 -5.289494205e+00 2.62 -3.010719006e+00 -4.444354802e+00 -5.141034120e+00 2.64 -3.023663896e+00 -4.305709031e+00 -4.995063488e+00 2.66 -3.054422968e+00 -4.173223559e+00 -4.853329766e+00 2.68 -3.095809435e+00 -4.047382460e+00 -4.716611119e+00 2.70 -3.125206507e+00 -3.928516447e+00 -4.488482610e+00 2.72 -3.144523615e+00 -3.816569825e+00 -4.358008666e+00 2.74 -3.155956152e+00 -3.710820445e+00 -4.229426558e+00 2.76 -3.160432721e+00 -3.610479511e+00 -4.102612230e+00 2.78 -3.157816438e+00 -3.514758227e+00 -3.977557399e+00 2.80 -3.148326011e+00 -3.422877498e+00 -3.854276839e+00 2.82 -3.134414763e+00 -3.334254624e+00 -3.733092531e+00 2.84 -3.118431082e+00 -3.282081827e+00 -3.614614696e+00 2.86 -3.100865940e+00 -3.266172416e+00 -3.499466866e+00 2.88 -3.077854382e+00 -3.275159697e+00 -3.388276030e+00 2.90 -3.045128510e+00 -3.317458356e+00 -3.281673415e+00 2.92 -3.001218223e+00 -3.348887236e+00 -3.194379044e+00 2.94 -2.945469051e+00 -3.370390780e+00 -3.213666850e+00 2.96 -2.880877880e+00 -3.382843802e+00 -3.228222908e+00 2.98 -2.810541646e+00 -3.386128091e+00 -3.265833473e+00 3.00 -2.730247843e+00 -3.365614561e+00 -3.289108227e+00 3.02 -2.652352318e+00 -3.338052325e+00 -3.307464895e+00 3.04 -2.577938463e+00 -3.314296563e+00 -3.322505551e+00 3.06 -2.506228085e+00 -3.283190965e+00 -3.331010488e+00 3.08 -2.438845087e+00 -3.246931879e+00 -3.334037620e+00 3.10 -2.376913267e+00 -3.207799717e+00 -3.332021384e+00 3.12 -2.321172305e+00 -3.167403721e+00 -3.324899771e+00 3.14 -2.272213064e+00 -3.027720159e+00 -3.312623655e+00 3.16 -2.230447921e+00 -2.974609233e+00 -3.295265672e+00 3.18 -2.195889557e+00 -2.912558067e+00 -3.273442538e+00 3.20 -2.168285235e+00 -2.843641189e+00 -3.247716932e+00 3.22 -2.146956077e+00 -2.769944995e+00 -3.218514780e+00 3.24 -2.130420883e+00 -2.694455241e+00 -3.186357463e+00 3.26 -2.118258223e+00 -2.620129530e+00 -3.149546254e+00 3.28 -2.110276331e+00 -2.548992647e+00 -3.105903643e+00 3.30 -2.106400606e+00 -2.482342480e+00 -3.053364047e+00 3.32 -2.106441464e+00 -2.420926206e+00 -2.989291739e+00 3.34 -2.073411828e+00 -2.365083320e+00 -2.914863561e+00 3.36 -2.079108871e+00 -2.314860849e+00 -2.833482567e+00 3.38 -2.083758475e+00 -2.270105449e+00 -2.748360778e+00 3.40 -2.086090651e+00 -2.230547478e+00 -2.662511480e+00 3.42 -2.085621284e+00 -2.195908547e+00 -2.578645506e+00 3.44 -2.082364593e+00 -2.165984907e+00 -2.499127420e+00 3.46 -2.076620431e+00 -2.140800007e+00 -2.425947370e+00 3.48 -2.049811078e+00 -2.120316751e+00 -2.246598286e+00 3.50 -2.040487474e+00 -2.104429445e+00 -2.188203544e+00 3.52 -2.029705297e+00 -2.093031040e+00 -2.136757660e+00 3.54 -2.017781019e+00 -2.085950913e+00 -2.092803319e+00 3.56 -2.005018141e+00 -2.082945642e+00 -2.056546796e+00 3.58 -1.991576215e+00 -2.083739914e+00 -2.027981446e+00 3.60 -1.977806395e+00 -2.088017505e+00 -2.006915490e+00 3.62 -1.964109629e+00 -2.093984551e+00 -1.992991811e+00 3.64 -1.950610816e+00 -2.098129096e+00 -1.985714996e+00 3.66 -1.937156874e+00 -2.097318559e+00 -1.984584634e+00 3.68 -1.923507074e+00 -2.056721074e+00 -1.989041139e+00 3.70 -1.909572963e+00 -2.042500412e+00 -1.996487671e+00 3.72 -1.895260464e+00 -2.020784176e+00 -1.999477906e+00 3.74 -1.880323484e+00 -1.992018693e+00 -1.992680784e+00 3.76 -1.864451865e+00 -1.956975430e+00 -1.973575463e+00 3.78 -1.847270306e+00 -1.916723903e+00 -1.941665886e+00 3.80 -1.828332487e+00 -1.872507503e+00 -1.897845591e+00 3.82 -1.807111743e+00 -1.825641458e+00 -1.843892192e+00 3.84 -1.782987720e+00 -1.777445989e+00 -1.782072813e+00 3.86 -1.755228374e+00 -1.729193426e+00 -1.714843586e+00 3.88 -1.723005270e+00 -1.682067531e+00 -1.644628018e+00 3.90 -1.685890661e+00 -1.637133419e+00 -1.573660661e+00 3.92 -1.643874923e+00 -1.595283816e+00 -1.503828245e+00 3.94 -1.597005965e+00 -1.557129101e+00 -1.436431416e+00 3.96 -1.545413009e+00 -1.523065540e+00 -1.372339980e+00 3.98 -1.489332535e+00 -1.493307309e+00 -1.312664857e+00 4.00 -1.429127362e+00 -1.467899583e+00 -1.258602277e+00 4.02 -1.365303029e+00 -1.446734030e+00 -1.211143030e+00 4.04 -1.298520693e+00 -1.429565493e+00 -1.171065007e+00 4.06 -1.229605704e+00 -1.416028774e+00 -1.138934421e+00 4.08 -1.159551043e+00 -1.405654681e+00 -1.115112286e+00 4.10 -1.089514826e+00 -1.397884571e+00 -1.099765200e+00 4.12 -1.020811183e+00 -1.392115327e+00 -1.092879513e+00 4.14 -9.548938956e-01 -1.387933539e+00 -1.094278081e+00 4.16 -8.933323709e-01 -1.385019271e+00 -1.103638873e+00 4.18 -8.377796859e-01 -1.383050960e+00 -1.120514771e+00 4.20 -7.899326769e-01 -1.381714044e+00 -1.144353997e+00 4.22 -7.514640102e-01 -1.380708812e+00 -1.174520633e+00 4.24 -7.231176915e-01 -1.379756882e+00 -1.210314809e+00 4.26 -7.043191714e-01 -1.378606284e+00 -1.235314397e+00 4.28 -6.942536277e-01 -1.377035183e+00 -1.275377584e+00 4.30 -6.919743458e-01 -1.374854288e+00 -1.315355185e+00 4.32 -6.964389269e-01 -1.371908023e+00 -1.354393321e+00 4.34 -7.065673243e-01 -1.368141766e+00 -1.391817391e+00 4.36 -7.213276792e-01 -1.363771964e+00 -1.427366120e+00 4.38 -7.396978248e-01 -1.359103071e+00 -1.460882273e+00 4.40 -7.606667506e-01 -1.354472928e+00 -1.492229118e+00 4.42 -7.832489640e-01 -1.350248279e+00 -1.521288453e+00 4.44 -8.064943977e-01 -1.346818906e+00 -1.547958349e+00 4.46 -8.294939766e-01 -1.344590386e+00 -1.572150633e+00 4.48 -8.513810139e-01 -1.343948421e+00 -1.593788134e+00 4.50 -8.713286349e-01 -1.344883655e+00 -1.612801705e+00 4.52 -8.885434311e-01 -1.347072454e+00 -1.629127035e+00 4.54 -9.022555237e-01 -1.350161900e+00 -1.642701239e+00 4.56 -9.117080552e-01 -1.353782358e+00 -1.653459230e+00 4.58 -9.165117445e-01 -1.357551891e+00 -1.661329847e+00 4.60 -9.169890630e-01 -1.361079417e+00 -1.666231704e+00 4.62 -9.135130422e-01 -1.363966551e+00 -1.668068735e+00 4.64 -9.064125616e-01 -1.365808092e+00 -1.666725354e+00 4.66 -8.959698902e-01 -1.366191099e+00 -1.662061192e+00 4.68 -8.824530511e-01 -1.364692544e+00 -1.653905296e+00 4.70 -8.661238637e-01 -1.360875474e+00 -1.642049710e+00 4.72 -8.472424991e-01 -1.354283651e+00 -1.626242318e+00 4.74 -8.260715226e-01 -1.344434599e+00 -1.606178815e+00 4.76 -8.029244236e-01 -1.330896947e+00 -1.581605863e+00 4.78 -7.782839196e-01 -1.313501704e+00 -1.552608362e+00 4.80 -7.526895119e-01 -1.292118249e+00 -1.519337059e+00 4.82 -7.267073981e-01 -1.266592954e+00 -1.481939959e+00 4.84 -7.009319198e-01 -1.236757481e+00 -1.440574416e+00 4.86 -6.759853632e-01 -1.202648870e+00 -1.395418496e+00 4.88 -6.525160393e-01 -1.164577580e+00 -1.346681628e+00 4.90 -6.311704075e-01 -1.122893324e+00 -1.294614473e+00 4.92 -6.102869489e-01 -1.077979345e+00 -1.239517934e+00 4.94 -5.885135342e-01 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