# 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 = AuGa3 # 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 3.954241264e+02 nan nan 0.96 3.655776233e+02 nan nan 0.98 3.382396108e+02 nan nan 1.00 3.133176421e+02 nan nan 1.02 2.909906037e+02 nan nan 1.04 2.704168670e+02 3.689588324e+02 nan 1.06 2.518517086e+02 3.426139153e+02 4.922782819e+02 1.08 2.346265084e+02 3.183676263e+02 4.728794970e+02 1.10 2.188663372e+02 2.960904453e+02 4.531332118e+02 1.12 2.045777795e+02 2.754805429e+02 4.328852365e+02 1.14 1.911923684e+02 2.564011747e+02 4.122392987e+02 1.16 1.783662757e+02 2.386718915e+02 3.909973663e+02 1.18 1.666571454e+02 2.220240264e+02 3.693966665e+02 1.20 1.558148745e+02 2.064707777e+02 3.475086518e+02 1.22 1.453279098e+02 1.918878259e+02 3.255509647e+02 1.24 1.355624404e+02 1.782443582e+02 3.037453497e+02 1.26 1.260649528e+02 1.654214047e+02 2.826412847e+02 1.28 1.170192670e+02 1.535400114e+02 2.619592985e+02 1.30 1.084687726e+02 1.423305267e+02 2.422701511e+02 1.32 1.001720592e+02 1.318231875e+02 2.237643811e+02 1.34 9.223078822e+01 1.219595725e+02 2.062084057e+02 1.36 8.487042920e+01 1.127882669e+02 1.896989476e+02 1.38 7.755302346e+01 1.040318402e+02 1.742662250e+02 1.40 7.061758610e+01 9.585311694e+01 1.596263189e+02 1.42 6.398757824e+01 8.807947327e+01 1.459572700e+02 1.44 5.755207759e+01 8.076732654e+01 1.331279887e+02 1.46 5.161235357e+01 7.401004000e+01 1.211915452e+02 1.48 4.593366220e+01 6.756680743e+01 1.100304300e+02 1.50 4.061025847e+01 6.153872290e+01 9.965793435e+01 1.52 3.561699972e+01 5.589697310e+01 9.002120764e+01 1.54 3.096830310e+01 5.061579805e+01 8.108453683e+01 1.56 2.668779575e+01 4.568222166e+01 7.285217997e+01 1.58 2.275529236e+01 4.111564248e+01 6.523767080e+01 1.60 1.916567438e+01 3.686388910e+01 5.822536153e+01 1.62 1.591217355e+01 3.287503676e+01 5.178253662e+01 1.64 1.304691207e+01 2.917253875e+01 4.587499664e+01 1.66 1.048479329e+01 2.578478004e+01 4.046734853e+01 1.68 8.254545699e+00 2.262138570e+01 3.566133944e+01 1.70 6.226995104e+00 1.970764401e+01 3.117400391e+01 1.72 4.469159615e+00 1.702864296e+01 2.710541680e+01 1.74 2.974202363e+00 1.461728203e+01 2.346366801e+01 1.76 1.694862171e+00 1.244401898e+01 2.014301007e+01 1.78 5.969567686e-01 1.039658248e+01 1.715635563e+01 1.80 -2.205683030e-01 8.541797087e+00 1.447644715e+01 1.82 -9.077522536e-01 6.867891042e+00 1.211187308e+01 1.84 -1.501816062e+00 5.382829881e+00 9.968908084e+00 1.86 -1.983814875e+00 4.036116727e+00 8.057929613e+00 1.88 -2.372692476e+00 2.836204218e+00 6.355744684e+00 1.90 -2.685807425e+00 1.769747965e+00 4.880109884e+00 1.92 -2.938577543e+00 8.233522106e-01 3.534507796e+00 1.94 -3.144492827e+00 -1.572130371e-02 2.343231261e+00 1.96 -3.307356084e+00 -7.562089684e-01 1.290673864e+00 1.98 -3.411982242e+00 -1.405432960e+00 3.635340584e-01 2.00 -3.530851970e+00 -1.938774831e+00 -4.163115581e-01 2.02 -3.632484231e+00 -2.408908592e+00 -1.103032890e+00 2.04 -3.722709390e+00 -2.825667020e+00 -1.712388696e+00 2.06 -3.799051851e+00 -3.177607363e+00 -2.232562662e+00 2.08 -3.862331667e+00 -3.471282970e+00 -2.671963257e+00 2.10 -3.913360802e+00 -3.712950872e+00 -3.038445466e+00 2.12 -3.953045562e+00 -3.908856923e+00 -3.339495053e+00 2.14 -3.961371470e+00 -4.023387229e+00 -3.572798116e+00 2.16 -3.977953692e+00 -4.139755283e+00 -3.766535531e+00 2.18 -3.983871052e+00 -4.223713765e+00 -3.919513078e+00 2.20 -3.993448859e+00 -4.281482751e+00 -4.040451229e+00 2.22 -3.978908921e+00 -4.319440924e+00 -4.138209600e+00 2.24 -3.913415980e+00 -4.343230517e+00 -4.220619373e+00 2.26 -3.880986185e+00 -4.355452055e+00 -4.290817207e+00 2.28 -3.842011186e+00 -4.357899278e+00 -4.273084053e+00 2.30 -3.797529806e+00 -4.352317697e+00 -4.318712790e+00 2.32 -3.748537678e+00 -4.340138767e+00 -4.351816023e+00 2.34 -3.695888281e+00 -4.283687976e+00 -4.373308441e+00 2.36 -3.640330783e+00 -4.258823996e+00 -4.383933922e+00 2.38 -3.582507657e+00 -4.228220166e+00 -4.384430516e+00 2.40 -3.522691859e+00 -4.153899593e+00 -4.375565920e+00 2.42 -3.461168895e+00 -4.111437226e+00 -4.358133847e+00 2.44 -3.398239337e+00 -4.063217708e+00 -4.332920635e+00 2.46 -3.334250406e+00 -4.009913103e+00 -4.287246819e+00 2.48 -3.269662368e+00 -3.952210640e+00 -4.247623828e+00 2.50 -3.204916745e+00 -3.890855358e+00 -4.201255252e+00 2.52 -3.140467151e+00 -3.826702874e+00 -4.148896835e+00 2.54 -3.076795644e+00 -3.760621276e+00 -4.091603762e+00 2.56 -3.014825595e+00 -3.693478653e+00 -4.030445709e+00 2.58 -2.953789379e+00 -3.626143094e+00 -3.966473973e+00 2.60 -2.894311605e+00 -3.549485332e+00 -3.900702864e+00 2.62 -2.819632889e+00 -3.483792316e+00 -3.834052290e+00 2.64 -2.788644817e+00 -3.419494323e+00 -3.767414754e+00 2.66 -2.783182758e+00 -3.357157185e+00 -3.701557637e+00 2.68 -2.775090343e+00 -3.296964649e+00 -3.636804641e+00 2.70 -2.763034106e+00 -3.238954903e+00 -3.535547061e+00 2.72 -2.749223922e+00 -3.183066811e+00 -3.471420885e+00 2.74 -2.733415851e+00 -3.129071685e+00 -3.407122767e+00 2.76 -2.716087895e+00 -3.076724083e+00 -3.342672505e+00 2.78 -2.697371001e+00 -3.025778562e+00 -3.278167968e+00 2.80 -2.677316906e+00 -2.975992958e+00 -3.213716865e+00 2.82 -2.656079556e+00 -2.927191438e+00 -3.149541418e+00 2.84 -2.633889952e+00 -2.881415988e+00 -3.085971338e+00 2.86 -2.610962225e+00 -2.851362951e+00 -3.023339645e+00 2.88 -2.587458623e+00 -2.836527675e+00 -2.961978795e+00 2.90 -2.563318631e+00 -2.827690611e+00 -2.902220870e+00 2.92 -2.538498635e+00 -2.816780060e+00 -2.850844486e+00 2.94 -2.513007050e+00 -2.803672999e+00 -2.837013554e+00 2.96 -2.486873241e+00 -2.788532006e+00 -2.828949161e+00 2.98 -2.460194332e+00 -2.771762735e+00 -2.818648511e+00 3.00 -2.425937064e+00 -2.747288044e+00 -2.797644911e+00 3.02 -2.395720539e+00 -2.722909628e+00 -2.778739623e+00 3.04 -2.368629313e+00 -2.703063774e+00 -2.763205999e+00 3.06 -2.341725740e+00 -2.682546711e+00 -2.746573714e+00 3.08 -2.315146397e+00 -2.661613699e+00 -2.729136752e+00 3.10 -2.288990173e+00 -2.640514555e+00 -2.711051900e+00 3.12 -2.263343456e+00 -2.619558830e+00 -2.692415126e+00 3.14 -2.238225765e+00 -2.561296259e+00 -2.673302533e+00 3.16 -2.213686160e+00 -2.540292842e+00 -2.653761679e+00 3.18 -2.189782024e+00 -2.518934726e+00 -2.633807409e+00 3.20 -2.166575677e+00 -2.497117964e+00 -2.613429943e+00 3.22 -2.144161245e+00 -2.474744375e+00 -2.592565004e+00 3.24 -2.121547061e+00 -2.451742026e+00 -2.571076267e+00 3.26 -2.098882132e+00 -2.428058392e+00 -2.548959281e+00 3.28 -2.076151208e+00 -2.403799870e+00 -2.526258988e+00 3.30 -2.053347110e+00 -2.379363362e+00 -2.503026076e+00 3.32 -2.030472324e+00 -2.355079586e+00 -2.479313504e+00 3.34 -1.986537654e+00 -2.331188408e+00 -2.455200336e+00 3.36 -1.963209710e+00 -2.307860466e+00 -2.430936443e+00 3.38 -1.939512681e+00 -2.285208931e+00 -2.406820787e+00 3.40 -1.915348287e+00 -2.263268032e+00 -2.383127836e+00 3.42 -1.890672739e+00 -2.241824144e+00 -2.360107215e+00 3.44 -1.865488013e+00 -2.220619807e+00 -2.337975213e+00 3.46 -1.839838335e+00 -2.199514476e+00 -2.316922106e+00 3.48 -1.796409609e+00 -2.178400773e+00 -2.256960016e+00 3.50 -1.769394657e+00 -2.157198837e+00 -2.236993257e+00 3.52 -1.742042036e+00 -2.135886286e+00 -2.217262909e+00 3.54 -1.714441171e+00 -2.114464733e+00 -2.197683537e+00 3.56 -1.686672205e+00 -2.092949981e+00 -2.178182724e+00 3.58 -1.658806397e+00 -2.071371943e+00 -2.158701065e+00 3.60 -1.630909698e+00 -2.049774461e+00 -2.139192080e+00 3.62 -1.603040963e+00 -2.028215034e+00 -2.119622055e+00 3.64 -1.575116956e+00 -2.006764430e+00 -2.099969790e+00 3.66 -1.546766899e+00 -1.985480832e+00 -2.080224804e+00 3.68 -1.517669186e+00 -1.941819793e+00 -2.060365708e+00 3.70 -1.487582678e+00 -1.919675346e+00 -2.040362266e+00 3.72 -1.456342344e+00 -1.896937341e+00 -2.020190431e+00 3.74 -1.423834758e+00 -1.873561190e+00 -1.999828498e+00 3.76 -1.389956736e+00 -1.849547178e+00 -1.979189790e+00 3.78 -1.354601602e+00 -1.824918561e+00 -1.958151886e+00 3.80 -1.317648643e+00 -1.799712259e+00 -1.936627737e+00 3.82 -1.278953952e+00 -1.773976989e+00 -1.914562298e+00 3.84 -1.238342274e+00 -1.747771551e+00 -1.891927180e+00 3.86 -1.195599460e+00 -1.721163258e+00 -1.868716317e+00 3.88 -1.150479139e+00 -1.694226474e+00 -1.844954496e+00 3.90 -1.102877557e+00 -1.667041273e+00 -1.820694441e+00 3.92 -1.052858740e+00 -1.639680151e+00 -1.795988017e+00 3.94 -1.000538325e+00 -1.612014935e+00 -1.770859903e+00 3.96 -9.460928511e-01 -1.583746135e+00 -1.745327605e+00 3.98 -8.897663062e-01 -1.554647429e+00 -1.719451756e+00 4.00 -8.318721486e-01 -1.524561481e+00 -1.693317156e+00 4.02 -7.727938590e-01 -1.493385129e+00 -1.667008638e+00 4.04 -7.129839203e-01 -1.461045539e+00 -1.640610161e+00 4.06 -6.529611480e-01 -1.427434451e+00 -1.614171551e+00 4.08 -5.933063097e-01 -1.392464053e+00 -1.587522918e+00 4.10 -5.346560005e-01 -1.356070214e+00 -1.560455385e+00 4.12 -4.776947617e-01 -1.318211878e+00 -1.532827181e+00 4.14 -4.231454642e-01 -1.278930549e+00 -1.504552549e+00 4.16 -3.717580067e-01 -1.238327136e+00 -1.475592080e+00 4.18 -3.242964123e-01 -1.196530798e+00 -1.445956888e+00 4.20 -2.815244453e-01 -1.153694606e+00 -1.415696809e+00 4.22 -2.441824090e-01 -1.109991670e+00 -1.384877199e+00 4.24 -2.126549240e-01 -1.065611548e+00 -1.353573138e+00 4.26 -1.868211804e-01 -1.020756921e+00 -1.304869030e+00 4.28 -1.664451359e-01 -9.756405152e-01 -1.272627060e+00 4.30 -1.512128936e-01 -9.304822559e-01 -1.239995358e+00 4.32 -1.406794741e-01 -8.855066244e-01 -1.207028079e+00 4.34 -1.325336383e-01 -8.409492767e-01 -1.173772607e+00 4.36 -1.226362059e-01 -7.970808888e-01 -1.140285483e+00 4.38 -1.072411236e-01 -7.541851116e-01 -1.106620276e+00 4.40 -8.332332648e-02 -7.125492382e-01 -1.072822561e+00 4.42 -4.876092347e-02 -6.724609776e-01 -1.038928956e+00 4.44 -2.469843731e-03 -6.342050606e-01 -1.004966373e+00 4.46 5.551671327e-02 -5.980596841e-01 -9.709514650e-01 4.48 1.240300601e-01 -5.642809009e-01 -9.368902116e-01 4.50 2.008131090e-01 -5.329357039e-01 -9.027776348e-01 4.52 2.826346290e-01 -5.039299811e-01 -8.685976083e-01 4.54 3.654700207e-01 -4.771320736e-01 -8.343227373e-01 4.56 4.447439767e-01 -4.523797812e-01 -7.999142854e-01 4.58 5.154775915e-01 -4.294842134e-01 -7.653221260e-01 4.60 5.724886123e-01 -4.082334423e-01 -7.304847090e-01 4.62 6.110551097e-01 -3.883958793e-01 -6.953290041e-01 4.64 6.284351553e-01 -3.697233152e-01 -6.597704266e-01 4.66 6.250713379e-01 -3.519535734e-01 -6.237127153e-01 4.68 6.027955522e-01 -3.348127362e-01 -5.870477547e-01 4.70 5.643424592e-01 -3.180162521e-01 -5.496553229e-01 4.72 5.130464491e-01 -3.012296589e-01 -5.114027582e-01 4.74 4.525515065e-01 -2.840491336e-01 -4.721445325e-01 4.76 3.865336186e-01 -2.660832491e-01 -4.317800315e-01 4.78 3.184386768e-01 -2.470547978e-01 -3.904081162e-01 4.80 2.513472317e-01 -2.266901490e-01 -3.481861677e-01 4.82 1.878575839e-01 -2.046816613e-01 -3.052890096e-01 4.84 1.300061833e-01 -1.806832729e-01 -2.613981695e-01 4.86 7.923449765e-02 -1.544391383e-01 -2.143584371e-01 4.88 3.639758267e-02 -1.258541798e-01 -1.618312914e-01 4.90 2.370795564e-03 -9.488164584e-02 -1.018829052e-01 4.92 -2.441240699e-02 -6.153731497e-02 -3.311731685e-02 4.94 -4.401842818e-02 -2.687964914e-02 4.023687006e-02 4.96 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