# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cr-Ti-Mn # implementation = 2025--Sharifi-H--Cr-Ti-Mn--LAMMPS--ipr1 # composition = Cr3Ti # 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 3.199772533e+02 nan nan 0.92 3.002987974e+02 nan nan 0.94 2.841585203e+02 nan nan 0.96 2.702090630e+02 nan nan 0.98 2.575077714e+02 3.405734965e+02 nan 1.00 2.454544904e+02 3.216652303e+02 nan 1.02 2.336911787e+02 3.037559892e+02 3.056888404e+02 1.04 2.220272251e+02 2.877641671e+02 2.895757503e+02 1.06 2.103861955e+02 2.732483435e+02 2.756897001e+02 1.08 1.988336489e+02 2.598988459e+02 2.635411006e+02 1.10 1.874104825e+02 2.473958234e+02 2.526057052e+02 1.12 1.761386148e+02 2.354305590e+02 2.423678442e+02 1.14 1.650613293e+02 2.238135858e+02 2.324900216e+02 1.16 1.542310271e+02 2.124392042e+02 2.227643350e+02 1.18 1.437011858e+02 2.012592704e+02 2.130758214e+02 1.20 1.335213078e+02 1.902637223e+02 2.033745319e+02 1.22 1.237339834e+02 1.794663029e+02 1.936544643e+02 1.24 1.143734162e+02 1.688942702e+02 1.839378725e+02 1.26 1.054649689e+02 1.585811308e+02 1.742637331e+02 1.28 9.702538344e+01 1.485616659e+02 1.646794168e+02 1.30 8.906342588e+01 1.388686504e+02 1.552348290e+02 1.32 8.158077176e+01 1.295308256e+02 1.459784215e+02 1.34 7.457300936e+01 1.205717822e+02 1.369546136e+02 1.36 6.803069129e+01 1.120094865e+02 1.282022541e+02 1.38 6.194028369e+01 1.038562571e+02 1.197538422e+02 1.40 5.628506164e+01 9.611903559e+01 1.116352879e+02 1.42 5.104594029e+01 8.879984253e+01 1.038660455e+02 1.44 4.620220159e+01 8.189633898e+01 9.645948459e+01 1.46 4.173212140e+01 7.540242809e+01 8.942344192e+01 1.48 3.761349506e+01 6.930886565e+01 8.276085145e+01 1.50 3.382406759e+01 6.360384926e+01 7.647039783e+01 1.52 3.034187904e+01 5.827356756e+01 7.054716654e+01 1.54 2.714553262e+01 5.330269889e+01 6.498326661e+01 1.56 2.421437204e+01 4.867485381e+01 5.976840643e+01 1.58 2.152864937e+01 4.437295978e+01 5.489042143e+01 1.60 1.906965508e+01 4.037959082e+01 5.033574651e+01 1.62 1.681978209e+01 3.667724446e+01 4.608982718e+01 1.64 1.476255020e+01 3.324857065e+01 4.213747977e+01 1.66 1.288261309e+01 3.007655767e+01 3.846320524e+01 1.68 1.116572460e+01 2.714467707e+01 3.505141292e+01 1.70 9.598680126e+00 2.443699484e+01 3.188662023e+01 1.72 8.169260553e+00 2.193825378e+01 2.895362088e+01 1.74 6.866191658e+00 1.963393076e+01 2.623761777e+01 1.76 5.679098771e+00 1.751027300e+01 2.372432511e+01 1.78 4.598456690e+00 1.555430792e+01 2.140004453e+01 1.80 3.615560705e+00 1.375383096e+01 1.925172108e+01 1.82 2.722445423e+00 1.209745425e+01 1.726697439e+01 1.84 1.911805040e+00 1.057455571e+01 1.543411519e+01 1.86 1.176931233e+00 9.175199256e+00 1.374215118e+01 1.88 5.117863060e-01 7.890112954e+00 1.218078184e+01 1.90 -8.912839834e-02 6.710663762e+00 1.074037196e+01 1.92 -6.309098297e-01 5.628830531e+00 9.411934727e+00 1.94 -1.118277437e+00 4.637176308e+00 8.187126697e+00 1.96 -1.555598623e+00 3.728818024e+00 7.058220587e+00 1.98 -1.946912880e+00 2.897395494e+00 6.018074867e+00 2.00 -2.295954417e+00 2.137040418e+00 5.060102107e+00 2.02 -2.606173348e+00 1.442345821e+00 4.178236900e+00 2.04 -2.880756014e+00 8.083343558e-01 3.366901032e+00 2.06 -3.122658047e+00 2.304139022e-01 2.620948658e+00 2.08 -3.334638205e+00 -2.956550418e-01 1.935625316e+00 2.10 -3.519243805e+00 -7.737249082e-01 1.306609743e+00 2.12 -3.678821821e+00 -1.207338695e+00 7.299241644e-01 2.14 -3.815534313e+00 -1.599790821e+00 2.018642440e-01 2.16 -3.931372648e+00 -1.954144622e+00 -2.810201083e-01 2.18 -4.028169466e+00 -2.273247968e+00 -7.219376415e-01 2.20 -4.107607353e+00 -2.559745417e+00 -1.123858435e+00 2.22 -4.171234529e+00 -2.816071649e+00 -1.489547241e+00 2.24 -4.220476470e+00 -3.044475780e+00 -1.821582999e+00 2.26 -4.256645172e+00 -3.247053652e+00 -2.122371110e+00 2.28 -4.280933540e+00 -3.425758305e+00 -2.394154877e+00 2.30 -4.294387430e+00 -3.582409277e+00 -2.639026204e+00 2.32 -4.297963863e+00 -3.718701337e+00 -2.858935577e+00 2.34 -4.292551136e+00 -3.836212678e+00 -3.055701386e+00 2.36 -4.278973163e+00 -3.936412620e+00 -3.231018631e+00 2.38 -4.257993618e+00 -4.020668815e+00 -3.386467051e+00 2.40 -4.230319856e+00 -4.090253988e+00 -3.523518715e+00 2.42 -4.196606642e+00 -4.146352213e+00 -3.643545114e+00 2.44 -4.157459675e+00 -4.190064733e+00 -3.747823783e+00 2.46 -4.113438907e+00 -4.222415348e+00 -3.837544479e+00 2.48 -4.065061624e+00 -4.244355411e+00 -3.913814958e+00 2.50 -4.012805293e+00 -4.256768510e+00 -3.977666443e+00 2.52 -3.957112231e+00 -4.260480391e+00 -4.030067045e+00 2.54 -3.898393311e+00 -4.256264735e+00 -4.071929050e+00 2.56 -3.837025825e+00 -4.244815792e+00 -4.104066523e+00 2.58 -3.773355007e+00 -4.226763637e+00 -4.127216875e+00 2.60 -3.707695905e+00 -4.202693541e+00 -4.142068653e+00 2.62 -3.640335151e+00 -4.173149001e+00 -4.149264842e+00 2.64 -3.571532634e+00 -4.138634354e+00 -4.149405614e+00 2.66 -3.501523120e+00 -4.099617248e+00 -4.143050935e+00 2.68 -3.430517790e+00 -4.056530973e+00 -4.130723025e+00 2.70 -3.358705708e+00 -4.009776669e+00 -4.112908705e+00 2.72 -3.286255178e+00 -3.959725398e+00 -4.090061616e+00 2.74 -3.213315001e+00 -3.906720111e+00 -4.062604311e+00 2.76 -3.140015606e+00 -3.851077485e+00 -4.030930224e+00 2.78 -3.066470069e+00 -3.793089653e+00 -3.995405501e+00 2.80 -2.992775031e+00 -3.733025807e+00 -3.956370698e+00 2.82 -2.919011517e+00 -3.671133695e+00 -3.914142337e+00 2.84 -2.845190460e+00 -3.607641014e+00 -3.869014342e+00 2.86 -2.768073262e+00 -3.542756722e+00 -3.821259348e+00 2.88 -2.678813573e+00 -3.476672281e+00 -3.771129927e+00 2.90 -2.601206838e+00 -3.409562868e+00 -3.718859726e+00 2.92 -2.527246321e+00 -3.341588566e+00 -3.664664563e+00 2.94 -2.453420066e+00 -3.272895562e+00 -3.608743465e+00 2.96 -2.379722557e+00 -3.203617362e+00 -3.551279691e+00 2.98 -2.306140125e+00 -3.133876044e+00 -3.492441712e+00 3.00 -2.232652426e+00 -3.063783538e+00 -3.432384177e+00 3.02 -2.159234284e+00 -2.993328073e+00 -3.371248835e+00 3.04 -2.085857985e+00 -2.921087097e+00 -3.309165439e+00 3.06 -2.012496144e+00 -2.846313653e+00 -3.246252601e+00 3.08 -1.939125223e+00 -2.775509665e+00 -3.182618624e+00 3.10 -1.865729808e+00 -2.704894458e+00 -3.118362300e+00 3.12 -1.792307656e+00 -2.634464518e+00 -3.053573686e+00 3.14 -1.718875488e+00 -2.564299369e+00 -2.988334862e+00 3.16 -1.645475347e+00 -2.494479032e+00 -2.922720681e+00 3.18 -1.572181231e+00 -2.425084730e+00 -2.856799507e+00 3.20 -1.499105459e+00 -2.356199184e+00 -2.790633963e+00 3.22 -1.426404073e+00 -2.287906361e+00 -2.724281673e+00 3.24 -1.354280380e+00 -2.220290584e+00 -2.657796015e+00 3.26 -1.282985647e+00 -2.153434929e+00 -2.591226875e+00 3.28 -1.212816026e+00 -2.087418929e+00 -2.524621415e+00 3.30 -1.144105065e+00 -2.022315666e+00 -2.458024837e+00 3.32 -1.077211604e+00 -1.958188460e+00 -2.391481155e+00 3.34 -1.012503553e+00 -1.895087483e+00 -2.325033955e+00 3.36 -9.503387334e-01 -1.833046690e+00 -2.258727153e+00 3.38 -8.910445987e-01 -1.772081515e+00 -2.192605723e+00 3.40 -8.348989875e-01 -1.712187787e+00 -2.126716399e+00 3.42 -7.821140524e-01 -1.653342182e+00 -2.061108337e+00 3.44 -7.328250908e-01 -1.595504414e+00 -1.995833712e+00 3.46 -6.870853062e-01 -1.538621154e+00 -1.930948259e+00 3.48 -6.448667050e-01 -1.482631453e+00 -1.866063979e+00 3.50 -6.060665582e-01 -1.427473274e+00 -1.789809984e+00 3.52 -5.705182782e-01 -1.373090578e+00 -1.671141707e+00 3.54 -5.380052351e-01 -1.319440353e+00 -1.559161477e+00 3.56 -5.082759649e-01 -1.266498951e+00 -1.496218955e+00 3.58 -4.810593492e-01 -1.214267163e+00 -1.434080534e+00 3.60 -4.560786116e-01 -1.162773549e+00 -1.372838784e+00 3.62 -4.330633017e-01 -1.112075701e+00 -1.312592395e+00 3.64 -4.117587800e-01 -1.062259266e+00 -1.253445772e+00 3.66 -3.919330275e-01 -1.013434754e+00 -1.195508399e+00 3.68 -3.733808558e-01 -9.657323394e-01 -1.138893933e+00 3.70 -3.559257809e-01 -9.192950503e-01 -1.083718970e+00 3.72 -3.394199337e-01 -8.742708903e-01 -1.030101440e+00 3.74 -3.237424374e-01 -8.308045334e-01 -9.781585812e-01 3.76 -3.087966918e-01 -7.890292748e-01 -9.280044887e-01 3.78 -2.945069854e-01 -7.490598713e-01 -8.797472317e-01 3.80 -2.808148203e-01 -7.109867912e-01 -8.334856200e-01 3.82 -2.676752781e-01 -6.748722250e-01 -7.893057281e-01 3.84 -2.550536865e-01 -6.407480061e-01 -7.472773574e-01 3.86 -2.429227616e-01 -6.086154016e-01 -7.074506717e-01 3.88 -2.312603168e-01 -5.784465650e-01 -6.698532691e-01 3.90 -2.200475415e-01 -5.501873363e-01 -6.344879695e-01 3.92 -2.092677946e-01 -5.237610206e-01 -6.013315721e-01 3.94 -1.989058163e-01 -4.990727596e-01 -5.703347649e-01 3.96 -1.889472477e-01 -4.760141598e-01 -5.414232935e-01 3.98 -1.793783605e-01 -4.544678813e-01 -5.145003694e-01 4.00 -1.701859140e-01 -4.343119605e-01 -4.894501834e-01 4.02 -1.606240890e-01 -4.154237081e-01 -4.661422962e-01 4.04 -1.408494291e-01 -3.976830712e-01 -4.444365780e-01 4.06 -9.118935122e-02 -3.809754063e-01 -4.241883462e-01 4.08 -2.968684114e-02 -3.651936408e-01 -4.052533339e-01 4.10 -2.452156225e-02 -3.502398310e-01 -3.874921622e-01 4.12 -2.100591891e-02 -3.360261475e-01 -3.707740582e-01 4.14 -1.766489333e-02 -3.224753270e-01 -3.549796410e-01 4.16 -1.449157762e-02 -3.095206500e-01 -3.400027055e-01 4.18 -1.147930027e-02 -2.971055077e-01 -3.257510187e-01 4.20 -8.621619857e-03 -2.851826355e-01 -3.121462314e-01 4.22 -5.912318665e-03 -2.737131022e-01 -2.991230724e-01 4.24 -3.345396472e-03 -2.626651463e-01 -2.866280219e-01 4.26 -9.150643389e-04 -2.519084282e-01 -2.746176784e-01 4.28 1.384261509e-03 -2.393396887e-01 -2.630570166e-01 4.30 3.557965725e-03 -2.189148615e-01 -2.519176957e-01 4.32 5.611239785e-03 -1.854620684e-01 -2.411765386e-01 4.34 7.549087845e-03 -1.685090584e-01 -2.308142467e-01 4.36 9.376332486e-03 -1.612634464e-01 -2.208143743e-01 4.38 1.109762036e-02 -1.542672677e-01 -2.111625510e-01 4.40 1.249138185e-02 -1.475126579e-01 -2.018459163e-01 4.42 9.457332805e-03 -1.409921694e-01 -1.928527240e-01 4.44 -8.834976362e-03 -1.346986582e-01 -1.841720721e-01 4.46 -4.557998507e-02 -1.286252192e-01 -1.757937197e-01 4.48 -5.807751751e-02 -1.227651509e-01 -1.677079621e-01 4.50 -5.651729088e-02 -1.171119364e-01 -1.599055431e-01 4.52 -5.499477957e-02 -1.116592335e-01 -1.523775924e-01 4.54 -5.350922870e-02 -1.064008686e-01 -1.451155776e-01 4.56 -5.205989258e-02 -1.013308326e-01 -1.381112681e-01 4.58 -5.064603481e-02 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-2.894120051e-02 -3.229805252e-02 -4.257163352e-02 4.96 -2.243633496e-02 -2.441348938e-02 -3.200468004e-02 4.98 -1.002885296e-02 -1.107105619e-02 -1.438334178e-02 5.00 -5.531487380e-25 -2.056045310e-25 -2.372612091e-25 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 5.30 0.000000000e+00 0.000000000e+00 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