# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Groger-R-Vitek-V-Dlouhy-A--Co-Cr-Fe-Mn-Ni # implementation = 2020--Groger-R--Co-Cr-Fe-Mn-Ni--LAMMPS--ipr1 # composition = CrNi # 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 2022-05-24 r B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan 0.84 nan nan nan nan nan nan nan nan 0.86 nan nan nan nan nan nan nan nan 0.88 nan nan nan nan 1.748422952e+05 1.748422952e+05 nan nan 0.90 nan nan nan nan 1.334356434e+05 1.334356434e+05 nan nan 0.92 nan nan nan nan 1.024332971e+05 1.024332971e+05 nan nan 0.94 nan nan nan nan 7.907529988e+04 7.907529988e+04 nan nan 0.96 nan nan nan nan 6.137113893e+04 6.137113893e+04 nan nan 0.98 nan nan nan nan 4.787520130e+04 4.787520130e+04 nan nan 1.00 5.760445213e+04 5.760445213e+04 nan nan 3.753057983e+04 3.753057983e+04 nan nan 1.02 4.536649415e+04 4.536649415e+04 nan nan 2.955959654e+04 2.955959654e+04 nan nan 1.04 3.588925211e+04 3.588925211e+04 nan nan 2.338650793e+04 2.338650793e+04 nan nan 1.06 2.851430366e+04 2.851430366e+04 nan nan 1.858255172e+04 1.858255172e+04 nan nan 1.08 2.274853457e+04 2.274853457e+04 nan nan 1.482660951e+04 1.482660951e+04 nan nan 1.10 1.822062007e+04 1.822062007e+04 nan nan 1.187686897e+04 1.187686897e+04 nan nan 1.12 1.464947508e+04 1.464947508e+04 2.154274429e+04 2.154274429e+04 9.550281786e+03 9.550281786e+03 2.531982334e+04 2.531982334e+04 1.14 1.182124833e+04 1.182124833e+04 1.738398062e+04 1.738398062e+04 7.707581757e+03 7.707581757e+03 2.043452417e+04 2.043452417e+04 1.16 9.572446868e+03 9.572446868e+03 1.407720487e+04 1.407720487e+04 6.242294422e+03 6.242294422e+03 1.654979764e+04 1.654979764e+04 1.18 7.777489291e+03 7.777489291e+03 1.143776559e+04 1.143776559e+04 5.072633589e+03 5.072633589e+03 1.344881872e+04 1.344881872e+04 1.20 6.339477839e+03 6.339477839e+03 9.323186345e+03 9.323186345e+03 4.135492097e+03 4.135492097e+03 1.096428309e+04 1.096428309e+04 1.22 5.183320941e+03 5.183320941e+03 7.623052916e+03 7.623052916e+03 3.381963113e+03 3.381963113e+03 8.966531883e+03 8.966531883e+03 1.24 4.250579693e+03 4.250579693e+03 6.251436228e+03 6.251436228e+03 2.773984403e+03 2.773984403e+03 7.354656599e+03 7.354656599e+03 1.26 3.495588119e+03 3.495588119e+03 5.141190105e+03 5.141190105e+03 2.281812360e+03 2.281812360e+03 6.049802841e+03 6.049802841e+03 1.28 2.882521347e+03 2.882521347e+03 4.239638272e+03 4.239638272e+03 1.882112507e+03 1.882112507e+03 4.990106844e+03 4.990106844e+03 1.30 2.383168111e+03 2.383168111e+03 3.505297044e+03 3.505297044e+03 1.556508037e+03 1.556508037e+03 4.126849056e+03 4.126849056e+03 1.32 1.975229843e+03 1.975229843e+03 2.905377403e+03 2.905377403e+03 1.290473042e+03 1.290473042e+03 3.421519622e+03 3.421519622e+03 1.34 1.641017694e+03 1.641017694e+03 2.413870246e+03 2.413870246e+03 1.072484804e+03 1.072484804e+03 2.843569920e+03 2.843569920e+03 1.36 1.366451238e+03 1.366451238e+03 2.010072103e+03 2.010072103e+03 8.933708816e+02 8.933708816e+02 2.368682064e+03 2.368682064e+03 1.38 1.140284852e+03 1.140284852e+03 1.677448009e+03 1.677448009e+03 7.458049369e+02 7.458049369e+02 1.977433376e+03 1.977433376e+03 1.40 9.535081437e+02 9.535081437e+02 1.402749685e+03 1.402749685e+03 6.239162475e+02 6.239162475e+02 1.654260878e+03 1.654260878e+03 1.42 7.988794884e+02 7.988794884e+02 1.175328242e+03 1.175328242e+03 5.229859028e+02 5.229859028e+02 1.386655214e+03 1.386655214e+03 1.44 6.705607752e+02 6.705607752e+02 9.865978144e+02 9.865978144e+02 4.392092518e+02 4.392092518e+02 1.164530737e+03 1.164530737e+03 1.46 5.638315203e+02 5.638315203e+02 8.296159865e+02 8.296159865e+02 3.695098311e+02 3.695098311e+02 9.797317356e+02 9.797317356e+02 1.48 4.748635305e+02 4.748635305e+02 6.987532899e+02 6.987532899e+02 3.113929111e+02 3.113929111e+02 8.256441569e+02 8.256441569e+02 1.50 4.005437569e+02 4.005437569e+02 5.894325095e+02 5.894325095e+02 2.628300603e+02 2.628300603e+02 6.968890377e+02 6.968890377e+02 1.52 3.383338806e+02 3.383338806e+02 4.979214880e+02 4.979214880e+02 2.221672832e+02 2.221672832e+02 5.890800258e+02 5.890800258e+02 1.54 2.861589021e+02 2.861589021e+02 4.211691506e+02 4.211691506e+02 1.880524180e+02 1.880524180e+02 4.986310401e+02 4.986310401e+02 1.56 2.423181800e+02 2.423181800e+02 3.566747634e+02 3.566747634e+02 1.593769620e+02 1.593769620e+02 4.226027588e+02 4.226027588e+02 1.58 2.054145930e+02 2.054145930e+02 3.023834834e+02 3.023834834e+02 1.352297725e+02 1.352297725e+02 3.585798413e+02 3.585798413e+02 1.60 1.742974089e+02 1.742974089e+02 2.566031732e+02 2.566031732e+02 1.148604347e+02 1.148604347e+02 3.045726597e+02 3.045726597e+02 1.62 1.480167351e+02 1.480167351e+02 2.179368947e+02 2.179368947e+02 9.764948779e+01 9.764948779e+01 2.589383643e+02 2.589383643e+02 1.64 1.257862293e+02 1.257862293e+02 1.852282698e+02 1.852282698e+02 8.308413027e+01 8.308413027e+01 2.203175080e+02 2.203175080e+02 1.66 1.069537698e+02 1.069537698e+02 1.575182381e+02 1.575182381e+02 7.073901277e+01 7.073901277e+01 1.875827233e+02 1.875827233e+02 1.68 9.097747078e+01 9.097747078e+01 1.340097789e+02 1.340097789e+02 6.026057616e+01 6.026057616e+01 1.597969021e+02 1.597969021e+02 1.70 7.740607561e+01 7.740607561e+01 1.140391823e+02 1.140391823e+02 5.135430789e+01 5.135430789e+01 1.361794297e+02 1.361794297e+02 1.72 6.586311564e+01 6.586311564e+01 9.705274821e+01 9.705274821e+01 4.377444605e+01 4.377444606e+01 1.160789082e+02 1.160789082e+02 1.74 5.603400050e+01 5.603400050e+01 8.258774627e+01 8.258774627e+01 3.731556069e+01 3.731556069e+01 9.895077348e+01 9.895077348e+01 1.76 4.765547393e+01 4.765547393e+01 7.025661818e+01 7.025661818e+01 3.180565640e+01 3.180565640e+01 8.433899981e+01 8.433899981e+01 1.78 4.050678345e+01 4.050678345e+01 5.973396733e+01 5.973396733e+01 2.710035249e+01 2.710035249e+01 7.186094483e+01 7.186094483e+01 1.80 3.440211670e+01 3.440211670e+01 5.074623079e+01 5.074623079e+01 2.307827358e+01 2.307827358e+01 6.119476931e+01 6.119476931e+01 1.82 2.918487909e+01 2.918487909e+01 4.306312563e+01 4.306312563e+01 1.963725858e+01 1.963725858e+01 5.206935776e+01 5.206935776e+01 1.84 2.472303373e+01 2.472303373e+01 3.649037206e+01 3.649037206e+01 1.669104436e+01 1.669104436e+01 4.425598652e+01 4.425598652e+01 1.86 2.090498144e+01 2.090498144e+01 3.086386137e+01 3.086386137e+01 1.416670536e+01 1.416670536e+01 3.756138480e+01 3.756138480e+01 1.88 1.763616432e+01 1.763616432e+01 2.604483778e+01 2.604483778e+01 1.200254252e+01 1.200254252e+01 3.182193489e+01 3.182193489e+01 1.90 1.483643573e+01 1.483643573e+01 2.191584749e+01 2.191584749e+01 1.014627632e+01 1.014627632e+01 2.689882669e+01 2.689882669e+01 1.92 1.243778090e+01 1.243778090e+01 1.837736688e+01 1.837736688e+01 8.553561834e+00 8.553561834e+00 2.267426992e+01 2.267426992e+01 1.94 1.038236420e+01 1.038236420e+01 1.534480377e+01 1.534480377e+01 7.186750982e+00 7.186750982e+00 1.904816763e+01 1.904816763e+01 1.96 8.620959648e+00 8.620959648e+00 1.274599672e+01 1.274599672e+01 6.013752077e+00 6.013752077e+00 1.593534228e+01 1.593534228e+01 1.98 7.111656088e+00 7.111656088e+00 1.051921732e+01 1.051921732e+01 5.007094705e+00 5.007094705e+00 1.326315236e+01 1.326315236e+01 2.00 5.818748093e+00 5.818748093e+00 8.611764725e+00 8.611764725e+00 4.143321366e+00 4.143321366e+00 1.096960476e+01 1.096960476e+01 2.02 4.711692229e+00 4.711692229e+00 6.978638133e+00 6.978638133e+00 3.402391360e+00 3.402391360e+00 9.001674611e+00 9.001674611e+00 2.04 3.764296244e+00 3.764296244e+00 5.581380752e+00 5.581380752e+00 2.767155362e+00 2.767155362e+00 7.313967354e+00 7.313967354e+00 2.06 2.954160905e+00 2.954160905e+00 4.386996814e+00 4.386996814e+00 2.222860293e+00 2.222860293e+00 5.867566425e+00 5.867566425e+00 2.08 2.262134060e+00 2.262134060e+00 3.367207268e+00 3.367207268e+00 1.756847262e+00 1.756847262e+00 4.629064096e+00 4.629064096e+00 2.10 1.671837637e+00 1.671837637e+00 2.497756698e+00 2.497756698e+00 1.358254389e+00 1.358254389e+00 3.569789347e+00 3.569789347e+00 2.12 1.169165772e+00 1.169165772e+00 1.757805286e+00 1.757805286e+00 1.017746173e+00 1.017746173e+00 2.665144551e+00 2.665144551e+00 2.14 7.419937748e-01 7.419937748e-01 1.129439474e+00 1.129439474e+00 7.272971215e-01 7.272971215e-01 1.894005193e+00 1.894005193e+00 2.16 3.799305547e-01 3.799305547e-01 5.972587070e-01 5.972587070e-01 4.800091700e-01 4.800091700e-01 1.238124399e+00 1.238124399e+00 2.18 7.406486608e-02 7.406486608e-02 1.480258325e-01 1.480258325e-01 2.699573303e-01 2.699573303e-01 6.816931452e-01 6.816931452e-01 2.20 -1.832360226e-01 -1.832360226e-01 -2.296288426e-01 -2.296288426e-01 9.205915880e-02 9.205915880e-02 2.110711849e-01 2.110711849e-01 2.22 -3.985351048e-01 -3.985351048e-01 -5.454990161e-01 -5.454990161e-01 -5.805608610e-02 -5.805608610e-02 -1.855150801e-01 -1.855150801e-01 2.24 -5.776015922e-01 -5.776015922e-01 -8.081547015e-01 -8.081547015e-01 -1.842107110e-01 -1.842107110e-01 -5.182588791e-01 -5.182588791e-01 2.26 -7.254495314e-01 -7.254495314e-01 -1.025026628e+00 -1.025026628e+00 -2.897067955e-01 -2.897067955e-01 -7.959547525e-01 -7.959547525e-01 2.28 -8.464112067e-01 -8.464112067e-01 -1.202528003e+00 -1.202528003e+00 -3.773785222e-01 -3.773785222e-01 -1.026198201e+00 -1.026198201e+00 2.30 -9.442289765e-01 -9.442289765e-01 -1.346195003e+00 -1.346195003e+00 -4.496579126e-01 -4.496579126e-01 -1.215588271e+00 -1.215588271e+00 2.32 -1.022128546e+00 -1.022128546e+00 -1.460800430e+00 -1.460800430e+00 -5.086247520e-01 -5.086247520e-01 -1.369855831e+00 -1.369855831e+00 2.34 -1.082861149e+00 -1.082861149e+00 -1.550451052e+00 -1.550451052e+00 -5.560495709e-01 -5.560495709e-01 -1.493957993e+00 -1.493957993e+00 2.36 -1.128814602e+00 -1.128814602e+00 -1.618726220e+00 -1.618726220e+00 -5.934858942e-01 -5.934858942e-01 -1.592175857e+00 -1.592175857e+00 2.38 -1.162100405e+00 -1.162100405e+00 -1.668796879e+00 -1.668796879e+00 -6.223497007e-01 -6.223497007e-01 -1.668198512e+00 -1.668198512e+00 2.40 -1.184561715e+00 -1.184561715e+00 -1.703418763e+00 -1.703418763e+00 -6.438788942e-01 -6.438788942e-01 -1.725190981e+00 -1.725190981e+00 2.42 -1.197805856e+00 -1.197805856e+00 -1.724977986e+00 -1.724977986e+00 -6.591501330e-01 -6.591501330e-01 -1.765850418e+00 -1.765850418e+00 2.44 -1.203235188e+00 -1.203235188e+00 -1.735536084e+00 -1.735536084e+00 -6.690993929e-01 -6.690993929e-01 -1.792493267e+00 -1.792493267e+00 2.46 -1.202073487e+00 -1.202073487e+00 -1.736868494e+00 -1.736868494e+00 -6.745396039e-01 -6.745396039e-01 -1.807149253e+00 -1.807149253e+00 2.48 -1.195388487e+00 -1.195388487e+00 -1.730497379e+00 -1.730497379e+00 -6.761757746e-01 -6.761757746e-01 -1.811587996e+00 -1.811587996e+00 2.50 -1.184111124e+00 -1.184111124e+00 -1.717719607e+00 -1.717719607e+00 -6.746179587e-01 -6.746179587e-01 -1.807372024e+00 -1.807372024e+00 2.52 -1.169051931e+00 -1.169051931e+00 -1.699630553e+00 -1.699630553e+00 -6.703923650e-01 -6.703923650e-01 -1.795842895e+00 -1.795842895e+00 2.54 -1.150914998e+00 -1.150914998e+00 -1.677144317e+00 -1.677144317e+00 -6.639508677e-01 -6.639508677e-01 -1.778154263e+00 -1.778154263e+00 2.56 -1.130309819e+00 -1.130309819e+00 -1.651010977e+00 -1.651010977e+00 -6.556791397e-01 -6.556791397e-01 -1.755342495e+00 -1.755342495e+00 2.58 -1.107761303e+00 -1.107761303e+00 -1.621863439e+00 -1.621863439e+00 -6.459035960e-01 -6.459035960e-01 -1.728320872e+00 -1.728320872e+00 2.60 -1.083715422e+00 -1.083715422e+00 -1.590277210e+00 -1.590277210e+00 -6.348973109e-01 -6.348973109e-01 -1.697875700e+00 -1.697875700e+00 2.62 -1.058544399e+00 -1.058544399e+00 -1.556726188e+00 -1.556726188e+00 -6.228850472e-01 -6.228850472e-01 -1.664678093e+00 -1.664678093e+00 2.64 -1.032558254e+00 -1.032558254e+00 -1.521602446e+00 -1.521602446e+00 -6.100534076e-01 -6.100534076e-01 -1.629303803e+00 -1.629303803e+00 2.66 -1.006010330e+00 -1.006010330e+00 -1.485288625e+00 -1.485288625e+00 -5.965860114e-01 -5.965860114e-01 -1.592244586e+00 -1.592244586e+00 2.68 -9.791012386e-01 -9.791012386e-01 -1.448133257e+00 -1.448133257e+00 -5.826506654e-01 -5.826506654e-01 -1.553922310e+00 -1.553922310e+00 2.70 -9.519823888e-01 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-7.677403146e-01 -1.146722943e+00 -1.146722943e+00 -4.667244778e-01 -4.667244778e-01 -1.237674093e+00 -1.237674093e+00 2.86 -7.434140607e-01 -7.434140607e-01 -1.110477870e+00 -1.110477870e+00 -4.525574851e-01 -4.525574851e-01 -1.199722838e+00 -1.199722838e+00 2.88 -7.197406365e-01 -7.197406365e-01 -1.074807671e+00 -1.074807671e+00 -4.385636557e-01 -4.385636557e-01 -1.162459478e+00 -1.162459478e+00 2.90 -6.967280063e-01 -6.967280063e-01 -1.039768068e+00 -1.039768068e+00 -4.247682918e-01 -4.247682918e-01 -1.125953298e+00 -1.125953298e+00 2.92 -6.743678746e-01 -6.743678746e-01 -1.005409508e+00 -1.005409508e+00 -4.111953840e-01 -4.111953840e-01 -1.090263847e+00 -1.090263847e+00 2.94 -6.526358690e-01 -6.526358690e-01 -9.717759150e-01 -9.717759150e-01 -3.978658482e-01 -3.978658482e-01 -1.055426745e+00 -1.055426745e+00 2.96 -6.314924966e-01 -6.314924966e-01 -9.389055274e-01 -9.389055274e-01 -3.847979543e-01 -3.847979543e-01 -1.021464734e+00 -1.021464734e+00 2.98 -6.109148993e-01 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