# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Ko-W-S-Yoon-E-Y-Jeon-J-B-Lee-Y--Au-Ti # implementation = 2022--Ko-W-S--Au-Ti--LAMMPS--ipr1 # composition = AuTi3 # 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 2026-08-31 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 5.967038698e+02 nan nan 0.86 5.606249986e+02 nan nan 0.88 5.265762167e+02 nan nan 0.90 4.944512892e+02 nan nan 0.92 4.641490346e+02 6.328395289e+02 nan 0.94 4.355731099e+02 5.968997916e+02 5.968452998e+02 0.96 4.086318032e+02 5.628710809e+02 5.643117370e+02 0.98 3.832378348e+02 5.306574880e+02 5.334180183e+02 1.00 3.593081650e+02 5.001675800e+02 5.040866617e+02 1.02 3.367638105e+02 4.713142138e+02 4.762435536e+02 1.04 3.155296674e+02 4.440143554e+02 4.498178255e+02 1.06 2.955343421e+02 4.181889061e+02 4.247417366e+02 1.08 2.767099892e+02 3.937625342e+02 4.009505599e+02 1.10 2.589921552e+02 3.706635124e+02 3.783824731e+02 1.12 2.423196306e+02 3.488235617e+02 3.569784528e+02 1.14 2.266343063e+02 3.281777005e+02 3.366821728e+02 1.16 2.118810368e+02 3.086640989e+02 3.174399046e+02 1.18 1.980075094e+02 2.902239393e+02 2.992004212e+02 1.20 1.849641178e+02 2.728012817e+02 2.819149027e+02 1.22 1.727038413e+02 2.563429340e+02 2.655368428e+02 1.24 1.611821282e+02 2.407983282e+02 2.500219567e+02 1.26 1.503567843e+02 2.261194006e+02 2.353280896e+02 1.28 1.401878648e+02 2.122604770e+02 2.214151244e+02 1.30 1.306375706e+02 1.991781628e+02 2.082448901e+02 1.32 1.216701481e+02 1.868312374e+02 1.957810688e+02 1.34 1.132517930e+02 1.751805530e+02 1.839891030e+02 1.36 1.053505563e+02 1.641889373e+02 1.728361024e+02 1.38 9.793625532e+01 1.538211008e+02 1.622907508e+02 1.40 9.098038647e+01 1.440435476e+02 1.523232140e+02 1.42 8.445604167e+01 1.348244900e+02 1.429050492e+02 1.44 7.833782790e+01 1.261337674e+02 1.340091173e+02 1.46 7.260178957e+01 1.179427677e+02 1.256094985e+02 1.48 6.722533385e+01 1.102243529e+02 1.176814127e+02 1.50 6.218715907e+01 1.029527878e+02 1.102011466e+02 1.52 5.746718587e+01 9.610367168e+01 1.031459865e+02 1.54 5.304649134e+01 8.965387313e+01 9.649415952e+01 1.56 4.890724593e+01 8.358146789e+01 9.022478251e+01 1.58 4.503265325e+01 7.786567932e+01 8.431781926e+01 1.60 4.140689253e+01 7.248682173e+01 7.875404569e+01 1.62 3.801506398e+01 6.742624620e+01 7.351502247e+01 1.64 3.484313663e+01 6.266628890e+01 6.858307416e+01 1.66 3.187789895e+01 5.819022187e+01 6.394127376e+01 1.68 2.910691187e+01 5.398220595e+01 5.957343123e+01 1.70 2.651846437e+01 5.002724605e+01 5.546408481e+01 1.72 2.410153140e+01 4.631114840e+01 5.159849353e+01 1.74 2.184573410e+01 4.282047990e+01 4.796262970e+01 1.76 1.974130224e+01 3.954252933e+01 4.454317042e+01 1.78 1.777903881e+01 3.646527044e+01 4.132748699e+01 1.80 1.595028649e+01 3.357732680e+01 3.830363190e+01 1.82 1.424689626e+01 3.086793831e+01 3.546032286e+01 1.84 1.266119761e+01 2.832692939e+01 3.278692386e+01 1.86 1.118597068e+01 2.594467864e+01 3.027342343e+01 1.88 9.814419864e+00 2.371208998e+01 2.791041033e+01 1.90 8.540149132e+00 2.162056529e+01 2.568904717e+01 1.92 7.357138680e+00 1.966197827e+01 2.360104243e+01 1.94 6.259723041e+00 1.782864968e+01 2.163862136e+01 1.96 5.242570447e+00 1.611332377e+01 1.979449647e+01 1.98 4.300663447e+00 1.450914586e+01 1.806183785e+01 2.00 3.429280640e+00 1.300964110e+01 1.643424402e+01 2.02 2.623979513e+00 1.160869425e+01 1.490571350e+01 2.04 1.880580271e+00 1.030053049e+01 1.347061743e+01 2.06 1.195150630e+00 9.079697167e+00 1.212367357e+01 2.08 5.639914947e-01 7.941046576e+00 1.085992172e+01 2.10 -1.637652418e-02 6.879719480e+00 9.674700651e+00 2.12 -5.492258036e-01 5.891129570e+00 8.563626727e+00 2.14 -1.037633672e+00 4.970948690e+00 7.522574013e+00 2.16 -1.484493669e+00 4.115092824e+00 6.547656003e+00 2.18 -1.892526167e+00 3.319708820e+00 5.635208809e+00 2.20 -2.264288367e+00 2.581161799e+00 4.781775762e+00 2.22 -2.602155865e+00 1.896023216e+00 3.984093326e+00 2.24 -2.908140272e+00 1.261059555e+00 3.239078220e+00 2.26 -3.184805959e+00 6.732216182e-01 2.543815665e+00 2.28 -3.434153813e+00 1.296343735e-01 1.895548626e+00 2.30 -3.657879460e+00 -3.724126526e-01 1.291667985e+00 2.32 -3.857741323e+00 -8.354708435e-01 7.297035342e-01 2.34 -4.035390353e+00 -1.261923945e+00 2.073157085e-01 2.36 -4.192362208e+00 -1.654087662e+00 -2.777120139e-01 2.38 -4.328319924e+00 -2.014099585e+00 -7.274801177e-01 2.40 -4.439797858e+00 -2.343957140e+00 -1.143979525e+00 2.42 -4.542559626e+00 -2.645558407e+00 -1.529097594e+00 2.44 -4.631306591e+00 -2.920691233e+00 -1.884623692e+00 2.46 -4.705781203e+00 -3.171039416e+00 -2.212254387e+00 2.48 -4.767039468e+00 -3.398188543e+00 -2.513598296e+00 2.50 -4.816071047e+00 -3.603631520e+00 -2.790180619e+00 2.52 -4.853803161e+00 -3.788773791e+00 -3.043447406e+00 2.54 -4.881104273e+00 -3.954938276e+00 -3.274769554e+00 2.56 -4.898787566e+00 -4.103370035e+00 -3.485377739e+00 2.58 -4.907614217e+00 -4.235240681e+00 -3.675754681e+00 2.60 -4.908296483e+00 -4.351652540e+00 -3.847469156e+00 2.62 -4.901500617e+00 -4.453642591e+00 -4.003496172e+00 2.64 -4.887849613e+00 -4.542186184e+00 -4.143424140e+00 2.66 -4.867925791e+00 -4.618200550e+00 -4.268245658e+00 2.68 -4.842273242e+00 -4.682548118e+00 -4.378900677e+00 2.70 -4.811400122e+00 -4.736035765e+00 -4.476279089e+00 2.72 -4.775780820e+00 -4.777813728e+00 -4.561223192e+00 2.74 -4.735858002e+00 -4.800057574e+00 -4.634530028e+00 2.76 -4.692044532e+00 -4.814239200e+00 -4.696953624e+00 2.78 -4.644725286e+00 -4.832772710e+00 -4.749207107e+00 2.80 -4.594258859e+00 -4.843783734e+00 -4.791964739e+00 2.82 -4.540979171e+00 -4.847830083e+00 -4.825863839e+00 2.84 -4.485196984e+00 -4.845435519e+00 -4.851506628e+00 2.86 -4.427201328e+00 -4.837091713e+00 -4.869461981e+00 2.88 -4.367260841e+00 -4.823260106e+00 -4.880267097e+00 2.90 -4.305625035e+00 -4.804373658e+00 -4.884429091e+00 2.92 -4.242525489e+00 -4.780838499e+00 -4.882426517e+00 2.94 -4.178176963e+00 -4.753035490e+00 -4.874710813e+00 2.96 -4.112778457e+00 -4.721321691e+00 -4.861707677e+00 2.98 -4.046514202e+00 -4.686031748e+00 -4.843818389e+00 3.00 -3.979554591e+00 -4.647479202e+00 -4.821421056e+00 3.02 -3.912057062e+00 -4.605957725e+00 -4.794871811e+00 3.04 -3.844166919e+00 -4.561742280e+00 -4.764505947e+00 3.06 -3.776018111e+00 -4.515090222e+00 -4.730638999e+00 3.08 -3.707733964e+00 -4.466242328e+00 -4.693567780e+00 3.10 -3.639427865e+00 -4.415423779e+00 -4.653571355e+00 3.12 -3.571203910e+00 -4.362845077e+00 -4.610843082e+00 3.14 -3.503157511e+00 -4.308702910e+00 -4.558168232e+00 3.16 -3.435375966e+00 -4.253180974e+00 -4.463439885e+00 3.18 -3.367938992e+00 -4.196450742e+00 -4.337301528e+00 3.20 -3.300919235e+00 -4.138672188e+00 -4.290122494e+00 3.22 -3.234382737e+00 -4.079994476e+00 -4.242794339e+00 3.24 -3.168389385e+00 -4.020556602e+00 -4.193927776e+00 3.26 -3.102993324e+00 -3.960488003e+00 -4.143690489e+00 3.28 -3.038243351e+00 -3.899909131e+00 -4.092239685e+00 3.30 -2.974183283e+00 -3.838931989e+00 -4.039722656e+00 3.32 -2.910852300e+00 -3.777660647e+00 -3.986277315e+00 3.34 -2.848285269e+00 -3.716191711e+00 -3.932032699e+00 3.36 -2.786513050e+00 -3.654614783e+00 -3.877109453e+00 3.38 -2.725562777e+00 -3.593012882e+00 -3.821620288e+00 3.40 -2.665458127e+00 -3.531462846e+00 -3.765670416e+00 3.42 -2.606219569e+00 -3.470035707e+00 -3.709357965e+00 3.44 -2.547864600e+00 -3.408797048e+00 -3.652774372e+00 3.46 -2.490407961e+00 -3.347807336e+00 -3.596004757e+00 3.48 -2.433861848e+00 -3.287122239e+00 -3.539128276e+00 3.50 -2.378236099e+00 -3.226792920e+00 -3.482218463e+00 3.52 -2.323538377e+00 -3.166866319e+00 -3.425343542e+00 3.54 -2.269774338e+00 -3.107385413e+00 -3.368566737e+00 3.56 -2.216947787e+00 -3.048389465e+00 -3.311946559e+00 3.58 -2.165060829e+00 -2.989914256e+00 -3.255537076e+00 3.60 -2.114035624e+00 -2.931992306e+00 -3.199388173e+00 3.62 -2.049908880e+00 -2.874653079e+00 -3.143545800e+00 3.64 -1.893351048e+00 -2.817923176e+00 -3.088052200e+00 3.66 -1.484691718e+00 -2.761826521e+00 -3.032946133e+00 3.68 -1.182768269e+00 -2.706384531e+00 -2.978263085e+00 3.70 -1.155729766e+00 -2.651616278e+00 -2.924035460e+00 3.72 -1.129217647e+00 -2.597538641e+00 -2.870292774e+00 3.74 -1.103227838e+00 -2.544166451e+00 -2.817061827e+00 3.76 -1.077755868e+00 -2.491512626e+00 -2.764366873e+00 3.78 -1.052796905e+00 -2.439588293e+00 -2.712229776e+00 3.80 -1.028345795e+00 -2.388402915e+00 -2.660670162e+00 3.82 -1.004397088e+00 -2.337860995e+00 -2.609705559e+00 3.84 -9.809450739e-01 -2.278963867e+00 -2.559351530e+00 3.86 -9.579838059e-01 -2.169509998e+00 -2.509621801e+00 3.88 -9.355071255e-01 -1.955424346e+00 -2.460528378e+00 3.90 -9.135086861e-01 -1.774020225e+00 -2.412081662e+00 3.92 -8.919819736e-01 -1.738025682e+00 -2.364290554e+00 3.94 -8.709160791e-01 -1.702544473e+00 -2.317162553e+00 3.96 -8.467494470e-01 -1.667581136e+00 -2.270703855e+00 3.98 -7.917031293e-01 -1.633139336e+00 -2.224919436e+00 4.00 -6.342781230e-01 -1.599221925e+00 -2.179813144e+00 4.02 -2.899559685e-01 -1.565830983e+00 -2.135387769e+00 4.04 -2.267602793e-01 -1.532967874e+00 -2.091645125e+00 4.06 -2.218360350e-01 -1.500633284e+00 -2.048586115e+00 4.08 -2.170305987e-01 -1.468827267e+00 -2.006210802e+00 4.10 -2.123440683e-01 -1.437549287e+00 -1.964518465e+00 4.12 -2.077762592e-01 -1.406798254e+00 -1.923507662e+00 4.14 -2.033267117e-01 -1.376572562e+00 -1.883176285e+00 4.16 -1.989946987e-01 -1.346870126e+00 -1.843521608e+00 4.18 -1.947792355e-01 -1.317688414e+00 -1.804540338e+00 4.20 -1.906790904e-01 -1.289024481e+00 -1.766228663e+00 4.22 -1.866927970e-01 -1.260874997e+00 -1.728582289e+00 4.24 -1.828186671e-01 -1.233236278e+00 -1.691596486e+00 4.26 -1.790548053e-01 -1.206104313e+00 -1.655266121e+00 4.28 -1.753991242e-01 -1.179474793e+00 -1.619585697e+00 4.30 -1.718493601e-01 -1.153343132e+00 -1.584549383e+00 4.32 -1.684030901e-01 -1.127704492e+00 -1.550151049e+00 4.34 -1.650577493e-01 -1.102553809e+00 -1.516384290e+00 4.36 -1.618106481e-01 -1.077885810e+00 -1.483242458e+00 4.38 -1.586589901e-01 -1.053695035e+00 -1.450718684e+00 4.40 -1.555998903e-01 -1.029975858e+00 -1.418805904e+00 4.42 -1.521557117e-01 -1.004402257e+00 -1.384533977e+00 4.44 -1.423958523e-01 -9.478260978e-01 -1.310574808e+00 4.46 -1.123048855e-01 -7.857243519e-01 -1.099083190e+00 4.48 -5.206946126e-02 -4.258381182e-01 -6.137416436e-01 4.50 -2.210023051e-24 -1.533635420e-22 -1.274225453e-22 4.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.54 0.000000000e+00 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