# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cu-Ti-Fe # implementation = 2025--Sharifi-H--Cu-Ti-Fe--LAMMPS--ipr1 # composition = Cu3Ti # 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 5.975874355e+02 nan nan 0.92 5.551721301e+02 nan nan 0.94 5.142759616e+02 nan nan 0.96 4.752969059e+02 nan nan 0.98 4.384636480e+02 5.478501657e+02 nan 1.00 4.038851112e+02 5.134068321e+02 nan 1.02 3.715866926e+02 4.811242147e+02 5.709816644e+02 1.04 3.415366496e+02 4.508277242e+02 5.401645294e+02 1.06 3.136150407e+02 4.222297984e+02 5.107845321e+02 1.08 2.871902212e+02 3.937620126e+02 4.804683938e+02 1.10 2.622350152e+02 3.655231112e+02 4.493846494e+02 1.12 2.388579936e+02 3.380082567e+02 4.183232565e+02 1.14 2.171026777e+02 3.115585236e+02 3.878594450e+02 1.16 1.969654107e+02 2.863977022e+02 3.584014604e+02 1.18 1.784090072e+02 2.626609004e+02 3.302282029e+02 1.20 1.613731732e+02 2.404168396e+02 3.035190446e+02 1.22 1.457824074e+02 2.196851879e+02 2.783774078e+02 1.24 1.315519373e+02 2.004499670e+02 2.548493360e+02 1.26 1.185921512e+02 1.826698976e+02 2.329381269e+02 1.28 1.068118670e+02 1.662863291e+02 2.126158047e+02 1.30 9.612070165e+01 1.512292429e+02 1.938320685e+02 1.32 8.643075761e+01 1.374217978e+02 1.765212461e+02 1.34 7.765778036e+01 1.247837758e+02 1.606076641e+02 1.36 6.972191861e+01 1.132341269e+02 1.460097569e+02 1.38 6.254817963e+01 1.026928170e+02 1.326431826e+02 1.40 5.606665484e+01 9.308213748e+01 1.204231517e+02 1.42 5.021258485e+01 8.432760324e+01 1.092661417e+02 1.44 4.492630320e+01 7.635853680e+01 9.909112813e+01 1.46 4.015308824e+01 6.910841474e+01 8.982044037e+01 1.48 3.584295416e+01 6.251503657e+01 8.138031271e+01 1.50 3.195040614e+01 5.652056193e+01 7.370115357e+01 1.52 2.843417302e+01 5.107145294e+01 6.671770154e+01 1.54 2.525691153e+01 4.611834826e+01 6.036910142e+01 1.56 2.238491674e+01 4.161589079e+01 5.459887938e+01 1.58 1.978783859e+01 3.752252529e+01 4.935484443e+01 1.60 1.743840555e+01 3.380027613e+01 4.458893612e+01 1.62 1.531215992e+01 3.041451888e+01 4.025703700e+01 1.64 1.338721908e+01 2.733375009e+01 3.631876192e+01 1.66 1.164406228e+01 2.452935821e+01 3.273723347e+01 1.68 1.006526581e+01 2.197540140e+01 2.947885240e+01 1.70 8.635278975e+00 1.964839398e+01 2.651306763e+01 1.72 7.340131085e+00 1.752710314e+01 2.381214999e+01 1.74 6.167185828e+00 1.559235741e+01 2.135097376e+01 1.76 5.105023948e+00 1.382686656e+01 1.910680665e+01 1.78 4.143340363e+00 1.221505359e+01 1.705911058e+01 1.80 3.272837172e+00 1.074289625e+01 1.518935408e+01 1.82 2.485120889e+00 9.397745754e+00 1.348083674e+01 1.84 1.772613255e+00 8.168177880e+00 1.191854056e+01 1.86 1.128469837e+00 7.043877756e+00 1.048897245e+01 1.88 5.465058485e-01 6.015521912e+00 9.180005245e+00 1.90 2.113053886e-02 5.074690148e+00 7.980748559e+00 1.92 -4.527117808e-01 4.213784547e+00 6.881430528e+00 1.94 -8.795947537e-01 3.425954480e+00 5.873289399e+00 1.96 -1.263657600e+00 2.705027545e+00 4.948474545e+00 1.98 -1.608647943e+00 2.045445704e+00 4.099955710e+00 2.00 -1.917960290e+00 1.442203583e+00 3.321436614e+00 2.02 -2.194670625e+00 8.907883032e-01 2.607271921e+00 2.04 -2.441567526e+00 3.871268891e-01 1.952394744e+00 2.06 -2.661180161e+00 -7.246008158e-02 1.352252902e+00 2.08 -2.855805311e+00 -4.913046897e-01 8.027449880e-01 2.10 -3.027544173e+00 -8.724639262e-01 3.001169875e-01 2.12 -3.178347246e+00 -1.218770797e+00 -1.591097412e-01 2.14 -3.310023308e+00 -1.532852442e+00 -5.781613371e-01 2.16 -3.424231540e+00 -1.817145085e+00 -9.600298526e-01 2.18 -3.522493152e+00 -2.073907843e+00 -1.307490260e+00 2.20 -3.606202904e+00 -2.305235564e+00 -1.623116247e+00 2.22 -3.676641987e+00 -2.513070712e+00 -1.909294892e+00 2.24 -3.734983157e+00 -2.699218657e+00 -2.168240081e+00 2.26 -3.782293219e+00 -2.865362848e+00 -2.402004919e+00 2.28 -3.819562727e+00 -3.013063562e+00 -2.612493890e+00 2.30 -3.847693348e+00 -3.143765312e+00 -2.801473159e+00 2.32 -3.867511829e+00 -3.258805401e+00 -2.970580721e+00 2.34 -3.879776445e+00 -3.359421833e+00 -3.121335649e+00 2.36 -3.885182674e+00 -3.446760635e+00 -3.255146684e+00 2.38 -3.884368398e+00 -3.521882649e+00 -3.373320213e+00 2.40 -3.877918673e+00 -3.585769803e+00 -3.477067644e+00 2.42 -3.866370099e+00 -3.639330931e+00 -3.567512265e+00 2.44 -3.850214837e+00 -3.683407159e+00 -3.645695600e+00 2.46 -3.829905216e+00 -3.718776889e+00 -3.712583298e+00 2.48 -3.805920227e+00 -3.746160425e+00 -3.769070613e+00 2.50 -3.778706917e+00 -3.766224246e+00 -3.815987474e+00 2.52 -3.748268884e+00 -3.779584975e+00 -3.854103188e+00 2.54 -3.715137356e+00 -3.786812896e+00 -3.884130631e+00 2.56 -3.679605222e+00 -3.788434613e+00 -3.906729392e+00 2.58 -3.641942049e+00 -3.784958507e+00 -3.922514290e+00 2.60 -3.602398445e+00 -3.777005311e+00 -3.932068738e+00 2.62 -3.561204580e+00 -3.764747335e+00 -3.935934691e+00 2.64 -3.518837842e+00 -3.748523697e+00 -3.934612175e+00 2.66 -3.477864180e+00 -3.728831051e+00 -3.928562480e+00 2.68 -3.435132763e+00 -3.706004007e+00 -3.918211104e+00 2.70 -3.389062222e+00 -3.680350734e+00 -3.903950476e+00 2.72 -3.342237200e+00 -3.652154999e+00 -3.886142471e+00 2.74 -3.294792058e+00 -3.621678046e+00 -3.865120743e+00 2.76 -3.246849621e+00 -3.589160336e+00 -3.841192874e+00 2.78 -3.198522148e+00 -3.554823157e+00 -3.814642364e+00 2.80 -3.149912227e+00 -3.518870102e+00 -3.785730472e+00 2.82 -3.101113595e+00 -3.481488447e+00 -3.754697916e+00 2.84 -3.052211881e+00 -3.442850411e+00 -3.721772567e+00 2.86 -3.003285296e+00 -3.403114332e+00 -3.687498640e+00 2.88 -2.954405258e+00 -3.362425744e+00 -3.652845400e+00 2.90 -2.905636968e+00 -3.320918374e+00 -3.615633630e+00 2.92 -2.857039935e+00 -3.278715069e+00 -3.576917180e+00 2.94 -2.808668456e+00 -3.235928639e+00 -3.537176000e+00 2.96 -2.760572061e+00 -3.192662649e+00 -3.496544850e+00 2.98 -2.712795910e+00 -3.149012144e+00 -3.455147652e+00 3.00 -2.665381166e+00 -3.105064313e+00 -3.413098327e+00 3.02 -2.618365334e+00 -3.061046824e+00 -3.370501567e+00 3.04 -2.571782562e+00 -3.018830228e+00 -3.327453547e+00 3.06 -2.525663930e+00 -2.979038798e+00 -3.284042584e+00 3.08 -2.480037708e+00 -2.934509047e+00 -3.240349741e+00 3.10 -2.434929585e+00 -2.889934035e+00 -3.196449393e+00 3.12 -2.390362891e+00 -2.845458410e+00 -3.152409742e+00 3.14 -2.346358790e+00 -2.801129019e+00 -3.108293296e+00 3.16 -2.302936457e+00 -2.756988667e+00 -3.064157311e+00 3.18 -2.260113246e+00 -2.713076441e+00 -3.020054195e+00 3.20 -2.217904832e+00 -2.669428002e+00 -2.976031888e+00 3.22 -2.176325350e+00 -2.626075869e+00 -2.932134206e+00 3.24 -2.135387512e+00 -2.583049661e+00 -2.888401162e+00 3.26 -2.095102722e+00 -2.540376343e+00 -2.844869262e+00 3.28 -2.055481168e+00 -2.498080428e+00 -2.801571774e+00 3.30 -2.016531914e+00 -2.456184186e+00 -2.758538981e+00 3.32 -1.978262978e+00 -2.414707817e+00 -2.715798415e+00 3.34 -1.940681397e+00 -2.373669626e+00 -2.673375065e+00 3.36 -1.903793292e+00 -2.333086171e+00 -2.631291579e+00 3.38 -1.867603910e+00 -2.292972407e+00 -2.589568441e+00 3.40 -1.832117675e+00 -2.253341819e+00 -2.548224141e+00 3.42 -1.797338215e+00 -2.214206537e+00 -2.507275329e+00 3.44 -1.763268391e+00 -2.175577444e+00 -2.466736956e+00 3.46 -1.729910309e+00 -2.137464284e+00 -2.426622403e+00 3.48 -1.697265335e+00 -2.099875745e+00 -2.387009991e+00 3.50 -1.665334086e+00 -2.062819548e+00 -2.349529003e+00 3.52 -1.634116431e+00 -2.026302518e+00 -2.317948560e+00 3.54 -1.603611462e+00 -1.990330659e+00 -2.285185837e+00 3.56 -1.573817478e+00 -1.954909214e+00 -2.247045072e+00 3.58 -1.544731936e+00 -1.920042717e+00 -2.209388593e+00 3.60 -1.516351417e+00 -1.885735051e+00 -2.172221425e+00 3.62 -1.488671557e+00 -1.851989486e+00 -2.135547777e+00 3.64 -1.461686989e+00 -1.818808725e+00 -2.099371106e+00 3.66 -1.435391264e+00 -1.786194931e+00 -2.063694170e+00 3.68 -1.409776759e+00 -1.754149761e+00 -2.028519081e+00 3.70 -1.384834588e+00 -1.722674391e+00 -1.993847353e+00 3.72 -1.360554491e+00 -1.691769534e+00 -1.959679941e+00 3.74 -1.336924722e+00 -1.661435455e+00 -1.926017289e+00 3.76 -1.313931936e+00 -1.631671982e+00 -1.892859358e+00 3.78 -1.291561060e+00 -1.602478512e+00 -1.860205668e+00 3.80 -1.269795181e+00 -1.573854014e+00 -1.828055322e+00 3.82 -1.248615426e+00 -1.545797023e+00 -1.796407040e+00 3.84 -1.228000857e+00 -1.518305632e+00 -1.765259178e+00 3.86 -1.207928388e+00 -1.491377483e+00 -1.734609762e+00 3.88 -1.188372719e+00 -1.465009744e+00 -1.704456500e+00 3.90 -1.169306310e+00 -1.439199090e+00 -1.674796806e+00 3.92 -1.150699398e+00 -1.413941677e+00 -1.645627822e+00 3.94 -1.132520066e+00 -1.389233104e+00 -1.616946427e+00 3.96 -1.114734382e+00 -1.365068384e+00 -1.588749259e+00 3.98 -1.097306613e+00 -1.341441896e+00 -1.561032725e+00 4.00 -1.080199523e+00 -1.318347346e+00 -1.533793016e+00 4.02 -1.063552839e+00 -1.295777710e+00 -1.507026117e+00 4.04 -1.049563927e+00 -1.273725188e+00 -1.480727819e+00 4.06 -1.039312462e+00 -1.252181146e+00 -1.454893726e+00 4.08 -1.017593449e+00 -1.231136061e+00 -1.429519267e+00 4.10 -9.983233608e-01 -1.210579463e+00 -1.404599700e+00 4.12 -9.794791648e-01 -1.190499884e+00 -1.380130125e+00 4.14 -9.607424583e-01 -1.170884807e+00 -1.356105480e+00 4.16 -9.421290921e-01 -1.151720617e+00 -1.332520558e+00 4.18 -9.236559054e-01 -1.132992577e+00 -1.309370003e+00 4.20 -9.053401490e-01 -1.114684795e+00 -1.286648319e+00 4.22 -8.871989390e-01 -1.096780229e+00 -1.264349873e+00 4.24 -8.692487643e-01 -1.079260694e+00 -1.242468897e+00 4.26 -8.515050682e-01 -1.062134064e+00 -1.220999492e+00 4.28 -8.339819151e-01 -1.045944395e+00 -1.199935629e+00 4.30 -8.166917515e-01 -1.032136764e+00 -1.179271155e+00 4.32 -7.996452601e-01 -1.020272895e+00 -1.158999793e+00 4.34 -7.828513030e-01 -1.005065051e+00 -1.139115140e+00 4.36 -7.663169427e-01 -9.889782446e-01 -1.119610678e+00 4.38 -7.500475290e-01 -9.730394382e-01 -1.100479767e+00 4.40 -7.328342200e-01 -9.572329166e-01 -1.081715651e+00 4.42 -6.927779093e-01 -9.415449404e-01 -1.063311461e+00 4.44 -5.676176062e-01 -9.259639962e-01 -1.045260214e+00 4.46 -2.835597301e-01 -9.104809958e-01 -1.027554819e+00 4.48 -1.043078710e-01 -8.950894114e-01 -1.010188078e+00 4.50 -1.012738386e-01 -8.797853367e-01 -9.931526891e-01 4.52 -9.832647143e-02 -8.645674669e-01 -9.764412512e-01 4.54 -9.546334921e-02 -8.494369960e-01 -9.600462688e-01 4.56 -9.268211679e-02 -8.343974329e-01 -9.439601567e-01 4.58 -8.998048245e-02 -8.194543439e-01 -9.281752465e-01 4.60 -8.735621632e-02 -8.046150346e-01 -9.126837937e-01 4.62 -8.480714895e-02 -7.898881846e-01 -8.974779856e-01 4.64 -8.233116973e-02 -7.752834567e-01 -8.825499510e-01 4.66 -7.992622551e-02 -7.608110963e-01 -8.678917704e-01 4.68 -7.759031907e-02 -7.464815439e-01 -8.534954881e-01 4.70 -7.532150777e-02 -7.323050758e-01 -8.393531251e-01 4.72 -7.311790211e-02 -7.182914886e-01 -8.254566941e-01 4.74 -7.097766440e-02 -7.044498386e-01 -8.117982152e-01 4.76 -6.889900742e-02 -6.907882425e-01 -7.983697337e-01 4.78 -6.688019306e-02 -6.773137413e-01 -7.851633392e-01 4.80 -6.491953112e-02 -6.640322261e-01 -7.721711860e-01 4.82 -6.301537799e-02 -6.509484205e-01 -7.593855153e-01 4.84 -6.116613544e-02 -6.380659112e-01 -7.467986776e-01 4.86 -5.937024946e-02 -6.253872180e-01 -7.344031579e-01 4.88 -5.762620900e-02 -6.129138907e-01 -7.221916006e-01 4.90 -5.593254493e-02 -6.006466253e-01 -7.101568353e-01 4.92 -5.415511098e-02 -5.873062530e-01 -6.968103632e-01 4.94 -5.063918246e-02 -5.566457790e-01 -6.632567665e-01 4.96 -4.127865421e-02 -4.658545349e-01 -5.590507432e-01 4.98 -2.159887848e-02 -2.572773211e-01 -3.129582310e-01 5.00 -1.909694538e-23 -1.457454896e-22 -1.420057513e-22 5.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 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