# 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 = AsAu3 # 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 -1.037604604e+11 nan nan 0.96 -8.292644206e+10 nan nan 0.98 -6.592185194e+10 nan nan 1.00 -5.245985996e+10 nan nan 1.02 -4.141441286e+10 nan nan 1.04 -3.239632880e+10 -8.565623635e+10 nan 1.06 -2.527829974e+10 -7.022236858e+10 -8.731076566e+10 1.08 -1.973189455e+10 -5.738461892e+10 -7.032901383e+10 1.10 -1.522141653e+10 -4.709201675e+10 -5.634392538e+10 1.12 -1.176338473e+10 -3.844992579e+10 -4.526044667e+10 1.14 -8.963882353e+09 -3.141207775e+10 -3.630076306e+10 1.16 -6.799148931e+09 -2.557652657e+10 -2.937643116e+10 1.18 -5.066065225e+09 -2.050199053e+10 -2.356254900e+10 1.20 -3.772522090e+09 -1.634602839e+10 -1.896983627e+10 1.22 -2.717387832e+09 -1.287209917e+10 -1.524583127e+10 1.24 -1.912154535e+09 -9.975573341e+09 -1.215539852e+10 1.26 -1.318319478e+09 -7.637402930e+09 -9.698963503e+09 1.28 -8.767815488e+08 -5.840602689e+09 -7.628315422e+09 1.30 -5.625509422e+08 -4.362056957e+09 -5.931300473e+09 1.32 -3.488341618e+08 -3.210036287e+09 -4.590774951e+09 1.34 -2.029547015e+08 -2.320687113e+09 -3.479588440e+09 1.36 -1.097935879e+08 -1.670733791e+09 -2.599132131e+09 1.38 -5.573535769e+07 -1.154087377e+09 -1.943175104e+09 1.40 -2.386464874e+07 -7.722729203e+08 -1.406423870e+09 1.42 -8.134975074e+06 -4.975885893e+08 -9.975056260e+08 1.44 -1.786368891e+06 -3.058283037e+08 -6.909963299e+08 1.46 -1.473535957e+05 -1.837405954e+08 -4.735869799e+08 1.48 6.766104404e+01 -9.931436113e+07 -3.086431253e+08 1.50 6.060241950e+01 -4.840770183e+07 -1.924848473e+08 1.52 5.439810203e+01 -2.024022585e+07 -1.134354812e+08 1.54 4.872201543e+01 -6.571882098e+06 -6.197690511e+07 1.56 4.325344401e+01 -1.282960070e+06 -3.182901872e+07 1.58 3.821418592e+01 -5.760394784e+04 -1.355004624e+07 1.60 3.358476601e+01 6.660802511e+01 -4.473200445e+06 1.62 2.934525941e+01 6.054010334e+01 -8.827766547e+05 1.64 2.566010991e+01 5.507551235e+01 -3.191150598e+04 1.66 2.228026753e+01 4.996649535e+01 6.753485191e+01 1.68 1.918002545e+01 4.508892392e+01 6.152618544e+01 1.70 1.633901252e+01 4.054259228e+01 5.571130895e+01 1.72 1.380286480e+01 3.630693424e+01 5.016103415e+01 1.74 1.158462614e+01 3.257572308e+01 4.514033306e+01 1.76 9.577370272e+00 2.925144202e+01 4.038967598e+01 1.78 7.885709126e+00 2.585808751e+01 3.600793710e+01 1.80 6.424510462e+00 2.272848354e+01 3.197136531e+01 1.82 5.004029295e+00 1.984757902e+01 2.841722606e+01 1.84 3.729323589e+00 1.726014599e+01 2.500892677e+01 1.86 2.583016200e+00 1.483399774e+01 2.188353792e+01 1.88 1.549714444e+00 1.261569452e+01 1.901874557e+01 1.90 6.160128584e-01 1.058951980e+01 1.651266119e+01 1.92 -2.288360289e-01 8.739997568e+00 1.411035229e+01 1.94 -9.931938240e-01 7.052343641e+00 1.191654942e+01 1.96 -1.556602042e+00 5.515621483e+00 9.915318060e+00 1.98 -2.107219002e+00 4.120228324e+00 8.092538375e+00 2.00 -2.618125616e+00 2.999421031e+00 6.598072139e+00 2.02 -3.082550750e+00 1.944424752e+00 5.205569881e+00 2.04 -3.496374422e+00 9.241813008e-01 3.865958892e+00 2.06 -3.845207296e+00 1.462795332e-02 2.673365889e+00 2.08 -4.131927718e+00 -7.926614311e-01 1.618935473e+00 2.10 -4.361024676e+00 -1.505743304e+00 6.935567009e-01 2.12 -4.538660835e+00 -2.132658709e+00 -1.124581469e-01 2.14 -4.610722321e+00 -2.559449822e+00 -7.802069576e-01 2.16 -4.702791000e+00 -3.030178424e+00 -1.381848366e+00 2.18 -4.762084240e+00 -3.432578529e+00 -1.901018866e+00 2.20 -4.712392991e+00 -3.775051350e+00 -2.351827361e+00 2.22 -4.720320234e+00 -4.066267156e+00 -2.748939616e+00 2.24 -4.561436809e+00 -4.314306189e+00 -3.105599780e+00 2.26 -4.531040622e+00 -4.524581660e+00 -3.427707727e+00 2.28 -4.486092530e+00 -4.701829242e+00 -3.381554975e+00 2.30 -4.429200331e+00 -4.850908468e+00 -3.634408192e+00 2.32 -4.362744860e+00 -4.975647002e+00 -3.852216143e+00 2.34 -4.288979781e+00 -4.906191275e+00 -4.037598277e+00 2.36 -4.210021331e+00 -4.984619713e+00 -4.193129842e+00 2.38 -4.127611744e+00 -5.041939655e+00 -4.321296177e+00 2.40 -4.042591630e+00 -4.907643922e+00 -4.424497434e+00 2.42 -3.955480087e+00 -4.923168353e+00 -4.505038586e+00 2.44 -3.866580891e+00 -4.918835960e+00 -4.565118807e+00 2.46 -3.776238415e+00 -4.896506532e+00 -4.566747834e+00 2.48 -3.685054749e+00 -4.858061333e+00 -4.590684712e+00 2.50 -3.593625025e+00 -4.805427903e+00 -4.598601990e+00 2.52 -3.502558718e+00 -4.740622302e+00 -4.592157643e+00 2.54 -3.412458327e+00 -4.665670573e+00 -4.573128364e+00 2.56 -3.295491435e+00 -4.582598760e+00 -4.543294354e+00 2.58 -3.238753074e+00 -4.493432905e+00 -4.504460251e+00 2.60 -3.196268201e+00 -4.370251024e+00 -4.458451624e+00 2.62 -3.164098147e+00 -4.274293475e+00 -4.407022922e+00 2.64 -3.184868001e+00 -4.177111602e+00 -4.352026944e+00 2.66 -3.195844022e+00 -4.080197827e+00 -4.295191520e+00 2.68 -3.198214846e+00 -3.984032274e+00 -4.237308266e+00 2.70 -3.166678281e+00 -3.888817695e+00 -4.020513965e+00 2.72 -3.155102422e+00 -3.794638151e+00 -3.955411922e+00 2.74 -3.137730188e+00 -3.701377566e+00 -3.886080455e+00 2.76 -3.114725870e+00 -3.608899850e+00 -3.812803164e+00 2.78 -3.086422211e+00 -3.517068911e+00 -3.736062478e+00 2.80 -3.053238084e+00 -3.458470900e+00 -3.656334829e+00 2.82 -3.015523950e+00 -3.423157816e+00 -3.574226268e+00 2.84 -2.972693168e+00 -3.392330667e+00 -3.496552876e+00 2.86 -2.923963727e+00 -3.401406512e+00 -3.441123481e+00 2.88 -2.868993530e+00 -3.403535800e+00 -3.380816287e+00 2.90 -2.809422282e+00 -3.398527138e+00 -3.318260831e+00 2.92 -2.748618560e+00 -3.386460478e+00 -3.328678303e+00 2.94 -2.689050023e+00 -3.367937089e+00 -3.344054042e+00 2.96 -2.632580122e+00 -3.344067639e+00 -3.351489456e+00 2.98 -2.579629863e+00 -3.315686316e+00 -3.351511741e+00 3.00 -2.508390913e+00 -3.257547922e+00 -3.321439370e+00 3.02 -2.450849041e+00 -3.197949797e+00 -3.292195574e+00 3.04 -2.401346322e+00 -3.157663045e+00 -3.276983069e+00 3.06 -2.351586319e+00 -3.114348338e+00 -3.258041655e+00 3.08 -2.301332109e+00 -3.068704112e+00 -3.235587862e+00 3.10 -2.250394612e+00 -3.020979871e+00 -3.209736677e+00 3.12 -2.198715351e+00 -2.971492398e+00 -3.180660654e+00 3.14 -2.146479052e+00 -2.746557107e+00 -3.148506375e+00 3.16 -2.094041266e+00 -2.691319737e+00 -3.113290658e+00 3.18 -2.041861618e+00 -2.635676479e+00 -3.074363452e+00 3.20 -1.990501951e+00 -2.581043162e+00 -3.030937341e+00 3.22 -1.834598216e+00 -2.528196228e+00 -2.982349590e+00 3.24 -1.781946671e+00 -2.478150640e+00 -2.928293973e+00 3.26 -1.730976538e+00 -2.430702718e+00 -2.870736142e+00 3.28 -1.682204391e+00 -2.385178318e+00 -2.812101270e+00 3.30 -1.636061171e+00 -2.340985712e+00 -2.754308166e+00 3.32 -1.592904314e+00 -2.297615558e+00 -2.698951873e+00 3.34 -1.506478546e+00 -2.254638228e+00 -2.646840838e+00 3.36 -1.470394951e+00 -2.211699678e+00 -2.596758030e+00 3.38 -1.436790770e+00 -2.168516352e+00 -2.547568214e+00 3.40 -1.405662976e+00 -2.124864250e+00 -2.499009086e+00 3.42 -1.377043708e+00 -2.080563034e+00 -2.451080292e+00 3.44 -1.350889535e+00 -2.035557793e+00 -2.403945939e+00 3.46 -1.326950453e+00 -1.990017822e+00 -2.357911127e+00 3.48 -1.304292870e+00 -1.944167098e+00 -2.113598473e+00 3.50 -1.282064356e+00 -1.898322101e+00 -2.064958475e+00 3.52 -1.259761584e+00 -1.852922158e+00 -2.015780153e+00 3.54 -1.237121823e+00 -1.808372561e+00 -1.966279162e+00 3.56 -1.214111526e+00 -1.765026267e+00 -1.916683331e+00 3.58 -1.190845377e+00 -1.723193978e+00 -1.867256874e+00 3.60 -1.167501404e+00 -1.683146126e+00 -1.818398168e+00 3.62 -1.144285670e+00 -1.645114881e+00 -1.770486627e+00 3.64 -1.121406573e+00 -1.609296466e+00 -1.723821111e+00 3.66 -1.099056562e+00 -1.575853769e+00 -1.678630116e+00 3.68 -1.077399806e+00 -1.448749660e+00 -1.635054474e+00 3.70 -1.056564611e+00 -1.418103845e+00 -1.593174631e+00 3.72 -1.036639511e+00 -1.389185957e+00 -1.553048267e+00 3.74 -1.017672082e+00 -1.362028575e+00 -1.514715073e+00 3.76 -9.996697240e-01 -1.336635312e+00 -1.478200110e+00 3.78 -9.826017078e-01 -1.313021682e+00 -1.443516622e+00 3.80 -9.664019576e-01 -1.291012184e+00 -1.410695777e+00 3.82 -9.509720800e-01 -1.270091739e+00 -1.379879785e+00 3.84 -9.361842886e-01 -1.249828606e+00 -1.351185160e+00 3.86 -9.218838794e-01 -1.229919655e+00 -1.324656974e+00 3.88 -9.079106410e-01 -1.210172943e+00 -1.300038579e+00 3.90 -8.942096623e-01 -1.190491306e+00 -1.276800393e+00 3.92 -8.807688089e-01 -1.170848890e+00 -1.254542629e+00 3.94 -8.675725452e-01 -1.151251058e+00 -1.232958035e+00 3.96 -8.546055237e-01 -1.131734598e+00 -1.211813283e+00 3.98 -8.418534585e-01 -1.112360359e+00 -1.190978418e+00 4.00 -8.293029559e-01 -1.093202756e+00 -1.170405210e+00 4.02 -8.169413568e-01 -1.074341305e+00 -1.150094864e+00 4.04 -8.047565924e-01 -1.055853920e+00 -1.130087988e+00 4.06 -7.927370630e-01 -1.037811763e+00 -1.110455639e+00 4.08 -7.808715285e-01 -1.020275420e+00 -1.091291237e+00 4.10 -7.691490250e-01 -1.003292223e+00 -1.072703324e+00 4.12 -7.575587931e-01 -9.868967315e-01 -1.054809168e+00 4.14 -7.460902333e-01 -9.711236010e-01 -1.037729172e+00 4.16 -7.347328772e-01 -9.559967088e-01 -1.021582053e+00 4.18 -7.234763825e-01 -9.415214998e-01 -1.006480768e+00 4.20 -7.123105503e-01 -9.276855978e-01 -9.925291326e-01 4.22 -7.012253414e-01 -9.144597175e-01 -9.798191032e-01 4.24 -6.902097414e-01 -9.017987329e-01 -9.684286560e-01 4.26 -6.792581437e-01 -8.896428111e-01 -9.105746242e-01 4.28 -6.683867073e-01 -8.779185354e-01 -9.005988391e-01 4.30 -6.576143879e-01 -8.665399506e-01 -8.908712644e-01 4.32 -6.469582028e-01 -8.554094753e-01 -8.812333372e-01 4.34 -6.364356873e-01 -8.444445329e-01 -8.715461499e-01 4.36 -6.260708476e-01 -8.336460392e-01 -8.617875137e-01 4.38 -6.158874244e-01 -8.230321042e-01 -8.519621765e-01 4.40 -6.059070085e-01 -8.126186399e-01 -8.420750956e-01 4.42 -5.961490302e-01 -8.024194199e-01 -8.321314443e-01 4.44 -5.866307563e-01 -7.924462032e-01 -8.221366094e-01 4.46 -5.773672972e-01 -7.827089279e-01 -8.120961984e-01 4.48 -5.683716260e-01 -7.732145774e-01 -8.020160390e-01 4.50 -5.596546150e-01 -7.639491092e-01 -7.919021899e-01 4.52 -5.512250919e-01 -7.548837534e-01 -7.817609428e-01 4.54 -5.430899184e-01 -7.459900499e-01 -7.715988255e-01 4.56 -5.352541738e-01 -7.372401441e-01 -7.614226105e-01 4.58 -5.277311661e-01 -7.286067069e-01 -7.512393143e-01 4.60 -5.205520874e-01 -7.200628570e-01 -7.410562034e-01 4.62 -5.137483805e-01 -7.115820883e-01 -7.308807906e-01 4.64 -5.073308820e-01 -7.031382062e-01 -7.207208326e-01 4.66 -5.012763991e-01 -6.947052771e-01 -7.105843285e-01 4.68 -4.955590858e-01 -6.862575936e-01 -7.004795089e-01 4.70 -4.901539062e-01 -6.777696572e-01 -6.904148295e-01 4.72 -4.850365567e-01 -6.692161807e-01 -6.803989528e-01 4.74 -4.801833817e-01 -6.605721131e-01 -6.704407354e-01 4.76 -4.755710648e-01 -6.518149922e-01 -6.605527212e-01 4.78 -4.711760028e-01 -6.429303367e-01 -6.507591788e-01 4.80 -4.669747988e-01 -6.339048061e-01 -6.410855198e-01 4.82 -4.629443149e-01 -6.247243656e-01 -6.315555369e-01 4.84 -4.590615538e-01 -6.153752783e-01 -6.221914121e-01 4.86 -4.553035424e-01 -6.058766774e-01 -6.130137383e-01 4.88 -4.516472121e-01 -5.962879985e-01 -6.040415370e-01 4.90 -3.923126702e-01 -5.866710094e-01 -5.952922893e-01 4.92 -3.885516237e-01 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