# 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 = Au3Ga # 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 -3.137877398e+10 nan nan 0.96 -2.546538117e+10 nan nan 0.98 -2.050216859e+10 nan nan 1.00 -1.649711011e+10 nan nan 1.02 -1.314972927e+10 nan nan 1.04 -1.036498859e+10 -2.596014003e+10 nan 1.06 -8.136848119e+09 -2.160240461e+10 -2.513060895e+10 1.08 -6.380857289e+09 -1.789461350e+10 -2.039678183e+10 1.10 -4.935161503e+09 -1.486734087e+10 -1.645168349e+10 1.12 -3.819959079e+09 -1.226817982e+10 -1.331208330e+10 1.14 -2.912350731e+09 -1.011219618e+10 -1.076339240e+10 1.16 -2.210154774e+09 -8.292702845e+09 -8.792399922e+09 1.18 -1.646753502e+09 -6.682105358e+09 -7.119920053e+09 1.20 -1.226703788e+09 -5.347767793e+09 -5.791346339e+09 1.22 -8.836091255e+08 -4.222506506e+09 -4.703976008e+09 1.24 -6.221037221e+08 -3.278077657e+09 -3.790744198e+09 1.26 -4.292206936e+08 -2.511080858e+09 -3.058304193e+09 1.28 -2.857740744e+08 -1.919765792e+09 -2.431434599e+09 1.30 -1.837837325e+08 -1.430979463e+09 -1.910397353e+09 1.32 -1.144726203e+08 -1.049675453e+09 -1.493566982e+09 1.34 -6.706243222e+07 -7.557621247e+08 -1.142154490e+09 1.36 -3.666435302e+07 -5.421925799e+08 -8.598144003e+08 1.38 -1.891502313e+07 -3.733592699e+08 -6.470609436e+08 1.40 -8.272688169e+06 -2.494670556e+08 -4.703500804e+08 1.42 -2.909078727e+06 -1.605771489e+08 -3.346097838e+08 1.44 -6.758352925e+05 -9.862928786e+07 -2.320437950e+08 1.46 -6.558878170e+04 -5.932669399e+07 -1.589047281e+08 1.48 7.106025185e+01 -3.207329257e+07 -1.031285371e+08 1.50 6.374727158e+01 -1.564883270e+07 -6.381319584e+07 1.52 5.703570980e+01 -6.555604806e+06 -3.710348005e+07 1.54 5.095731108e+01 -2.132483876e+06 -1.982577591e+07 1.56 4.519380057e+01 -4.161343891e+05 -9.843661442e+06 1.58 3.989637004e+01 -1.852972248e+04 -3.947650749e+06 1.60 3.504584090e+01 7.007137139e+01 -1.163045899e+06 1.62 3.062135901e+01 6.375395409e+01 -1.723793396e+05 1.64 2.678491936e+01 5.787059022e+01 -7.755943845e+02 1.66 2.320421616e+01 5.246910532e+01 6.933038884e+01 1.68 2.000372386e+01 4.732512809e+01 6.325702056e+01 1.70 1.708120300e+01 4.254022012e+01 5.724001371e+01 1.72 1.448068136e+01 3.809572039e+01 5.164197260e+01 1.74 1.221466851e+01 3.412036098e+01 4.656826863e+01 1.76 1.017629935e+01 3.054087089e+01 4.176095153e+01 1.78 8.472162286e+00 2.702219795e+01 3.731895664e+01 1.80 6.936416959e+00 2.378662426e+01 3.321997025e+01 1.82 5.533785624e+00 2.081766448e+01 2.955514341e+01 1.84 4.288214003e+00 1.815852696e+01 2.608158831e+01 1.86 3.180578445e+00 1.567466789e+01 2.289074750e+01 1.88 2.193608196e+00 1.341024565e+01 1.996220228e+01 1.90 1.311771397e+00 1.134796443e+01 1.739656346e+01 1.92 5.215868263e-01 9.471012330e+00 1.494113076e+01 1.94 -1.885389991e-01 7.763440567e+00 1.270235216e+01 1.96 -7.005590805e-01 6.213861540e+00 1.066565534e+01 1.98 -1.234764489e+00 4.812497086e+00 8.817476755e+00 2.00 -1.713421068e+00 3.648182178e+00 7.253765228e+00 2.02 -2.158016627e+00 2.572916751e+00 5.819324247e+00 2.04 -2.565308843e+00 1.561913254e+00 4.472616622e+00 2.06 -2.919899260e+00 6.638661807e-01 3.273420508e+00 2.08 -3.223919417e+00 -1.303697588e-01 2.210843762e+00 2.10 -3.480199738e+00 -8.297138810e-01 1.274020379e+00 2.12 -3.692426663e+00 -1.443076613e+00 4.519723059e-01 2.14 -3.804035302e+00 -1.857433098e+00 -2.367135567e-01 2.16 -3.938311843e+00 -2.317825726e+00 -8.638019824e-01 2.18 -4.040406704e+00 -2.712777575e+00 -1.412097353e+00 2.20 -4.036689849e+00 -3.051076059e+00 -1.894354532e+00 2.22 -4.083443432e+00 -3.341667347e+00 -2.323443709e+00 2.24 -4.049158519e+00 -3.592602864e+00 -2.710628837e+00 2.26 -4.052545784e+00 -3.808347498e+00 -3.060503839e+00 2.28 -4.039407372e+00 -3.992563348e+00 -3.140837502e+00 2.30 -4.012116294e+00 -4.149031710e+00 -3.418010222e+00 2.32 -3.972859607e+00 -4.280671401e+00 -3.659708023e+00 2.34 -3.923737224e+00 -4.270994208e+00 -3.868012007e+00 2.36 -3.866743895e+00 -4.356233000e+00 -4.044940348e+00 2.38 -3.803585736e+00 -4.420406793e+00 -4.192488596e+00 2.40 -3.735364147e+00 -4.346700359e+00 -4.312628175e+00 2.42 -3.662981001e+00 -4.371014281e+00 -4.407305991e+00 2.44 -3.587213413e+00 -4.377012377e+00 -4.478444328e+00 2.46 -3.508766508e+00 -4.366425719e+00 -4.487866499e+00 2.48 -3.428352939e+00 -4.340998538e+00 -4.516256031e+00 2.50 -3.346642159e+00 -4.302491696e+00 -4.525270851e+00 2.52 -3.264264013e+00 -4.252697863e+00 -4.516732172e+00 2.54 -3.181746976e+00 -4.193413295e+00 -4.492778620e+00 2.56 -3.060901598e+00 -4.126434248e+00 -4.455590341e+00 2.58 -2.985226365e+00 -4.053556980e+00 -4.407366629e+00 2.60 -2.960768231e+00 -3.946639948e+00 -4.350323437e+00 2.62 -2.942230292e+00 -3.866756008e+00 -4.286666591e+00 2.64 -2.942661435e+00 -3.785310647e+00 -4.218633677e+00 2.66 -2.935513495e+00 -3.703684635e+00 -4.148186271e+00 2.68 -2.922457694e+00 -3.622326070e+00 -4.076130668e+00 2.70 -2.877150846e+00 -3.541388436e+00 -3.887629165e+00 2.72 -2.854772041e+00 -3.460955940e+00 -3.810787030e+00 2.74 -2.828707897e+00 -3.381000633e+00 -3.731460157e+00 2.76 -2.799238339e+00 -3.301483349e+00 -3.649937807e+00 2.78 -2.766735992e+00 -3.222364922e+00 -3.566541271e+00 2.80 -2.731640046e+00 -3.146692388e+00 -3.481585106e+00 2.82 -2.694407793e+00 -3.091677679e+00 -3.395475864e+00 2.84 -2.655152137e+00 -3.093339693e+00 -3.308707520e+00 2.86 -2.613181559e+00 -3.089024522e+00 -3.221770605e+00 2.88 -2.567949686e+00 -3.078618655e+00 -3.138367426e+00 2.90 -2.519153296e+00 -3.062470760e+00 -3.111471212e+00 2.92 -2.467131257e+00 -3.041565029e+00 -3.107642351e+00 2.94 -2.414067083e+00 -3.016915134e+00 -3.097497782e+00 2.96 -2.362100883e+00 -2.989373503e+00 -3.081512243e+00 2.98 -2.312827058e+00 -2.959361072e+00 -3.061049475e+00 3.00 -2.245562915e+00 -2.909907663e+00 -3.012974544e+00 3.02 -2.196928044e+00 -2.859716599e+00 -2.968008450e+00 3.04 -2.160224452e+00 -2.823373618e+00 -2.939139013e+00 3.06 -2.126072544e+00 -2.785992267e+00 -2.908499870e+00 3.08 -2.093771903e+00 -2.748165963e+00 -2.876453446e+00 3.10 -2.062730508e+00 -2.710157490e+00 -2.843177267e+00 3.12 -2.032482238e+00 -2.671763396e+00 -2.808840805e+00 3.14 -2.002728068e+00 -2.519912882e+00 -2.773582002e+00 3.16 -1.973315864e+00 -2.475363398e+00 -2.737507375e+00 3.18 -1.944187760e+00 -2.428104109e+00 -2.700530202e+00 3.20 -1.915370988e+00 -2.379398004e+00 -2.662124724e+00 3.22 -1.801332808e+00 -2.330914382e+00 -2.621773737e+00 3.24 -1.769588184e+00 -2.284071354e+00 -2.579055562e+00 3.26 -1.736999493e+00 -2.239990557e+00 -2.533746162e+00 3.28 -1.703581962e+00 -2.199519270e+00 -2.485985520e+00 3.30 -1.669386983e+00 -2.162811366e+00 -2.437049844e+00 3.32 -1.634544761e+00 -2.129173993e+00 -2.388356758e+00 3.34 -1.576249146e+00 -2.097779027e+00 -2.341119790e+00 3.36 -1.540037011e+00 -2.067925269e+00 -2.296361538e+00 3.38 -1.503548441e+00 -2.039024419e+00 -2.254922270e+00 3.40 -1.466941801e+00 -2.010581322e+00 -2.217363501e+00 3.42 -1.430364382e+00 -1.982173604e+00 -2.183365519e+00 3.44 -1.393952426e+00 -1.953475721e+00 -2.152367640e+00 3.46 -1.357791709e+00 -1.924295627e+00 -2.123910347e+00 3.48 -1.321738869e+00 -1.894501009e+00 -1.981006087e+00 3.50 -1.285638397e+00 -1.864008867e+00 -1.954226840e+00 3.52 -1.249444685e+00 -1.832788147e+00 -1.927350816e+00 3.54 -1.213155136e+00 -1.800827824e+00 -1.900155457e+00 3.56 -1.176856683e+00 -1.768158577e+00 -1.872464062e+00 3.58 -1.140693141e+00 -1.734851787e+00 -1.844142208e+00 3.60 -1.104817872e+00 -1.701021208e+00 -1.815073084e+00 3.62 -1.069411213e+00 -1.666844966e+00 -1.785112921e+00 3.64 -1.034681562e+00 -1.632541573e+00 -1.754162166e+00 3.66 -1.000808581e+00 -1.598371449e+00 -1.722177203e+00 3.68 -9.679369914e-01 -1.482604743e+00 -1.689151669e+00 3.70 -9.361767860e-01 -1.446843370e+00 -1.655110118e+00 3.72 -9.056045052e-01 -1.410941947e+00 -1.620139790e+00 3.74 -8.762652443e-01 -1.374997170e+00 -1.584420133e+00 3.76 -8.481751406e-01 -1.339102949e+00 -1.548142349e+00 3.78 -8.213241127e-01 -1.303375641e+00 -1.511494101e+00 3.80 -7.956786632e-01 -1.267883360e+00 -1.474657586e+00 3.82 -7.711845927e-01 -1.232598602e+00 -1.437807871e+00 3.84 -7.477695032e-01 -1.197552986e+00 -1.401058219e+00 3.86 -7.253449812e-01 -1.162821333e+00 -1.364409872e+00 3.88 -7.038181027e-01 -1.128498479e+00 -1.327905096e+00 3.90 -6.831446132e-01 -1.094695200e+00 -1.291633817e+00 3.92 -6.632961902e-01 -1.061527461e+00 -1.255702724e+00 3.94 -6.442381417e-01 -1.029106048e+00 -1.220181105e+00 3.96 -6.259345125e-01 -9.975345053e-01 -1.185125293e+00 3.98 -6.083497457e-01 -9.668994197e-01 -1.150632739e+00 4.00 -5.914489969e-01 -9.372704898e-01 -1.116824872e+00 4.02 -5.751983599e-01 -9.087009462e-01 -1.083856786e+00 4.04 -5.595650190e-01 -8.812281729e-01 -1.051883267e+00 4.06 -5.445173435e-01 -8.548744927e-01 -1.021026636e+00 4.08 -5.300249351e-01 -8.296480823e-01 -9.913792960e-01 4.10 -5.160586384e-01 -8.055439865e-01 -9.630067448e-01 4.12 -5.025905269e-01 -7.825461639e-01 -9.359504764e-01 4.14 -4.895938692e-01 -7.606344146e-01 -9.102307376e-01 4.16 -4.770430868e-01 -7.397803580e-01 -8.858491094e-01 4.18 -4.649137064e-01 -7.199450451e-01 -8.627908937e-01 4.20 -4.531823167e-01 -7.010801317e-01 -8.410272897e-01 4.22 -4.418264973e-01 -6.831290267e-01 -8.205173453e-01 4.24 -4.308233961e-01 -6.660279703e-01 -8.012096782e-01 4.26 -4.201529762e-01 -6.497070250e-01 -7.328733476e-01 4.28 -4.098078493e-01 -6.340909609e-01 -7.154426648e-01 4.30 -3.997822545e-01 -6.191000222e-01 -6.986084189e-01 4.32 -3.900693685e-01 -6.046505675e-01 -6.822470375e-01 4.34 -3.806635590e-01 -5.906715261e-01 -6.662535618e-01 4.36 -3.715657663e-01 -5.771455536e-01 -6.506045161e-01 4.38 -3.627772713e-01 -5.640665759e-01 -6.352946587e-01 4.40 -3.542980278e-01 -5.514278057e-01 -6.203187930e-01 4.42 -3.461267252e-01 -5.392219517e-01 -6.056718351e-01 4.44 -3.382608613e-01 -5.274414464e-01 -5.913488683e-01 4.46 -3.306968243e-01 -5.160786938e-01 -5.773451879e-01 4.48 -3.234299857e-01 -5.051255847e-01 -5.636563354e-01 4.50 -3.164548019e-01 -4.945638894e-01 -5.502781241e-01 4.52 -3.097649284e-01 -4.843685892e-01 -5.372066571e-01 4.54 -3.033533430e-01 -4.745158078e-01 -5.244383394e-01 4.56 -2.972125533e-01 -4.649828331e-01 -5.119698821e-01 4.58 -2.913440387e-01 -4.557479399e-01 -4.997983041e-01 4.60 -2.857673701e-01 -4.467902201e-01 -4.879209270e-01 4.62 -2.805037288e-01 -4.380894221e-01 -4.763353683e-01 4.64 -2.755637097e-01 -4.296258037e-01 -4.650395308e-01 4.66 -2.709400083e-01 -4.213800013e-01 -4.540315896e-01 4.68 -2.666244980e-01 -4.133329169e-01 -4.433099775e-01 4.70 -2.626100582e-01 -4.054656250e-01 -4.328733683e-01 4.72 -2.588904687e-01 -3.977592995e-01 -4.227206607e-01 4.74 -2.554603020e-01 -3.901951627e-01 -4.128509604e-01 4.76 -2.523146098e-01 -3.827554824e-01 -4.032649831e-01 4.78 -2.494483151e-01 -3.754257806e-01 -3.939681057e-01 4.80 -2.468566520e-01 -3.681915281e-01 -3.849658195e-01 4.82 -2.445352012e-01 -3.610373105e-01 -3.762626119e-01 4.84 -2.424797719e-01 -3.539474231e-01 -3.678620123e-01 4.86 -2.406862891e-01 -3.469244415e-01 -3.597666417e-01 4.88 -2.391506828e-01 -3.399934778e-01 -3.519782687e-01 4.90 -1.839531788e-01 -3.331806242e-01 -3.444978671e-01 4.92 -1.828753031e-01 -3.265115634e-01 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