# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Choi-W-M-Jo-Y-H-Sohn-S-S-et-al--Co-Ni-Cr-Fe-Mn # implementation = 2018--Choi-W-M--Co-Ni-Cr-Fe-Mn--LAMMPS--ipr1 # composition = CrFe # 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 4.392614348e+02 4.392614348e+02 nan nan 0.74 nan nan nan nan 4.095734404e+02 4.095734404e+02 nan nan 0.76 nan nan nan nan 3.817748927e+02 3.817748927e+02 nan nan 0.78 nan nan nan nan 3.557497093e+02 3.557497093e+02 nan nan 0.80 nan nan nan nan 3.313888321e+02 3.313888321e+02 nan nan 0.82 nan nan nan nan 3.085898110e+02 3.085898110e+02 nan nan 0.84 4.856363232e+02 4.856363232e+02 nan nan 2.872563922e+02 2.872563922e+02 nan nan 0.86 4.520770155e+02 4.520770155e+02 nan nan 2.672981283e+02 2.672981283e+02 nan nan 0.88 4.207010542e+02 4.207010542e+02 nan nan 2.486300217e+02 2.486300217e+02 nan nan 0.90 3.913719333e+02 3.913719333e+02 nan nan 2.311722050e+02 2.311722050e+02 nan nan 0.92 3.639614401e+02 3.639614401e+02 6.810025634e+02 6.810025634e+02 2.148496374e+02 2.148496374e+02 nan nan 0.94 3.383491448e+02 3.383491448e+02 6.330234814e+02 6.330234814e+02 1.995918018e+02 1.995918018e+02 6.755956851e+02 6.755956851e+02 0.96 3.144219423e+02 3.144219423e+02 5.882341479e+02 5.882341479e+02 1.853324367e+02 1.853324367e+02 6.294109512e+02 6.294109512e+02 0.98 2.920736413e+02 2.920736413e+02 5.464312317e+02 5.464312317e+02 1.720092977e+02 1.720092977e+02 5.861893849e+02 5.861893849e+02 1.00 2.712045495e+02 2.712045495e+02 5.074239139e+02 5.074239139e+02 1.595639190e+02 1.595639190e+02 5.457496808e+02 5.457496808e+02 1.02 2.517210869e+02 2.517210869e+02 4.710331405e+02 4.710331405e+02 1.479413878e+02 1.479413878e+02 5.079211966e+02 5.079211966e+02 1.04 2.335354163e+02 2.335354163e+02 4.370909203e+02 4.370909203e+02 1.370901198e+02 1.370901198e+02 4.725433578e+02 4.725433578e+02 1.06 2.165650911e+02 2.165650911e+02 4.054396619e+02 4.054396619e+02 1.269616585e+02 1.269616585e+02 4.394650862e+02 4.394650862e+02 1.08 2.007327491e+02 2.007327491e+02 3.759315503e+02 3.759315503e+02 1.175105002e+02 1.175105002e+02 4.085442591e+02 4.085442591e+02 1.10 1.859658057e+02 1.859658057e+02 3.484279591e+02 3.484279591e+02 1.086939164e+02 1.086939164e+02 3.796471944e+02 3.796471944e+02 1.12 1.721961379e+02 1.721961379e+02 3.227988984e+02 3.227988984e+02 1.004717689e+02 1.004717689e+02 3.526481305e+02 3.526481305e+02 1.14 1.593598164e+02 1.593598164e+02 2.989224929e+02 2.989224929e+02 9.280635573e+01 9.280635573e+01 3.274287758e+02 3.274287758e+02 1.16 1.473968543e+02 1.473968543e+02 2.766844928e+02 2.766844928e+02 8.566225959e+01 8.566225959e+01 3.038778842e+02 3.038778842e+02 1.18 1.362509662e+02 1.362509662e+02 2.559778116e+02 2.559778116e+02 7.900621815e+01 7.900621815e+01 2.818908534e+02 2.818908534e+02 1.20 1.258693516e+02 1.258693516e+02 2.367020923e+02 2.367020923e+02 7.280700349e+01 7.280700349e+01 2.613693300e+02 2.613693300e+02 1.22 1.162024907e+02 1.162024907e+02 2.187632983e+02 2.187632983e+02 6.703530095e+01 6.703530095e+01 2.422208544e+02 2.422208544e+02 1.24 1.072039307e+02 1.072039307e+02 2.020733293e+02 2.020733293e+02 6.166358498e+01 6.166358498e+01 2.243585225e+02 2.243585225e+02 1.26 9.883009238e+01 9.883009238e+01 1.865496586e+02 1.865496586e+02 5.666600641e+01 5.666600641e+01 2.077006532e+02 2.077006532e+02 1.28 9.104012813e+01 9.104012813e+01 1.721149931e+02 1.721149931e+02 5.201831437e+01 5.201831437e+01 1.921705293e+02 1.921705293e+02 1.30 8.379575898e+01 8.379575898e+01 1.586969531e+02 1.586969531e+02 4.769776211e+01 4.769776211e+01 1.776961102e+02 1.776961102e+02 1.32 7.706111697e+01 7.706111697e+01 1.462277704e+02 1.462277704e+02 4.368301857e+01 4.368301857e+01 1.642097564e+02 1.642097564e+02 1.34 7.080259809e+01 7.080259809e+01 1.346440053e+02 1.346440053e+02 3.995408823e+01 3.995408823e+01 1.516479691e+02 1.516479691e+02 1.36 6.498872921e+01 6.498872921e+01 1.238862801e+02 1.238862801e+02 3.649222024e+01 3.649222024e+01 1.399511458e+02 1.399511458e+02 1.38 5.959002982e+01 5.959002982e+01 1.138990282e+02 1.138990282e+02 3.327983121e+01 3.327983121e+01 1.290633647e+02 1.290633647e+02 1.40 5.457888607e+01 5.457888607e+01 1.046302585e+02 1.046302585e+02 3.030043505e+01 3.030043505e+01 1.189321675e+02 1.189321675e+02 1.42 4.992944134e+01 4.992944134e+01 9.603133385e+01 9.603133385e+01 2.753858038e+01 2.753858038e+01 1.095083374e+02 1.095083374e+02 1.44 4.561751428e+01 4.561751428e+01 8.805676299e+01 8.805676299e+01 2.497980568e+01 2.497980568e+01 1.007457406e+02 1.007457406e+02 1.46 4.162046834e+01 4.162046834e+01 8.066400446e+01 8.066400446e+01 2.261056104e+01 2.261056104e+01 9.260110699e+01 9.260110699e+01 1.48 3.791710293e+01 3.791710293e+01 7.381328282e+01 7.381328282e+01 2.041814400e+01 2.041814400e+01 8.503384123e+01 8.503384123e+01 1.50 3.448756593e+01 3.448756593e+01 6.746741567e+01 6.746741567e+01 1.839064957e+01 1.839064957e+01 7.800586689e+01 7.800586689e+01 1.52 3.131327192e+01 3.131327192e+01 6.159165124e+01 6.159165124e+01 1.651692301e+01 1.651692301e+01 7.148147826e+01 7.148147826e+01 1.54 2.837682461e+01 2.837682461e+01 5.615351581e+01 5.615351581e+01 1.478651541e+01 1.478651541e+01 6.542720069e+01 6.542720069e+01 1.56 2.566193784e+01 2.566193784e+01 5.112267028e+01 5.112267028e+01 1.318964162e+01 1.318964162e+01 5.981165860e+01 5.981165860e+01 1.58 2.315337143e+01 2.315337143e+01 4.647077555e+01 4.647077555e+01 1.171714072e+01 1.171714072e+01 5.460544556e+01 5.460544556e+01 1.60 2.083687280e+01 2.083687280e+01 4.217136608e+01 4.217136608e+01 1.036043860e+01 1.036043860e+01 4.978098753e+01 4.978098753e+01 1.62 1.869911594e+01 1.869911594e+01 3.819973113e+01 3.819973113e+01 9.111512720e+00 9.111512720e+00 4.531245625e+01 4.531245625e+01 1.64 1.672763530e+01 1.672763530e+01 3.453280325e+01 3.453280325e+01 7.962853159e+00 7.962853159e+00 4.117566156e+01 4.117566156e+01 1.66 1.491074757e+01 1.491074757e+01 3.114905369e+01 3.114905369e+01 6.907415202e+00 6.907415202e+00 3.734791950e+01 3.734791950e+01 1.68 1.323753599e+01 1.323753599e+01 2.802839410e+01 2.802839410e+01 5.938613261e+00 5.938613261e+00 3.380800448e+01 3.380800448e+01 1.70 1.169781196e+01 1.169781196e+01 2.515208435e+01 2.515208435e+01 5.050299357e+00 5.050299357e+00 3.053607272e+01 3.053607272e+01 1.72 1.028206808e+01 1.028206808e+01 2.250264603e+01 2.250264603e+01 4.236735579e+00 4.236735579e+00 2.751357565e+01 2.751357565e+01 1.74 8.981434173e+00 8.981434173e+00 2.006378125e+01 2.006378125e+01 3.492568265e+00 3.492568265e+00 2.472317861e+01 2.472317861e+01 1.76 7.787636136e+00 7.787636136e+00 1.782029653e+01 1.782029653e+01 2.812803782e+00 2.812803782e+00 2.214868452e+01 2.214868452e+01 1.78 6.692958533e+00 6.692958533e+00 1.575803132e+01 1.575803132e+01 2.192785815e+00 2.192785815e+00 1.977496222e+01 1.977496222e+01 1.80 5.690215570e+00 5.690215570e+00 1.386379107e+01 1.386379107e+01 1.628174073e+00 1.628174073e+00 1.758787919e+01 1.758787919e+01 1.82 4.772710372e+00 4.772710372e+00 1.212528436e+01 1.212528436e+01 1.114924322e+00 1.114924322e+00 1.557424266e+01 1.557424266e+01 1.84 3.934199054e+00 3.934199054e+00 1.053106405e+01 1.053106405e+01 6.492696658e-01 6.492696658e-01 1.372176159e+01 1.372176159e+01 1.86 3.168861489e+00 3.168861489e+00 9.070472046e+00 9.070472046e+00 2.277029985e-01 2.277029985e-01 1.201896892e+01 1.201896892e+01 1.88 2.471274772e+00 2.471274772e+00 7.733587564e+00 7.733587564e+00 -1.530388776e-01 -1.530388776e-01 1.045515921e+01 1.045515921e+01 1.90 1.836411601e+00 1.836411601e+00 6.511178639e+00 6.511178639e+00 -4.959746366e-01 -4.959746366e-01 9.020372238e+00 9.020372238e+00 1.92 1.259613181e+00 1.259613181e+00 5.394656688e+00 5.394656688e+00 -8.038948110e-01 -8.038948110e-01 7.705344059e+00 7.705344059e+00 1.94 7.365347726e-01 7.365347726e-01 4.376033943e+00 4.376033943e+00 -1.079394933e+00 -1.079394933e+00 6.501422374e+00 6.501422374e+00 1.96 2.631244075e-01 2.631244075e-01 3.447883583e+00 3.447883583e+00 -1.324894803e+00 -1.324894803e+00 5.400526797e+00 5.400526797e+00 1.98 -1.643953570e-01 -1.643953570e-01 2.603302395e+00 2.603302395e+00 -1.542641804e+00 -1.542641804e+00 4.395113760e+00 4.395113760e+00 2.00 -5.495446267e-01 -5.495446267e-01 1.835875810e+00 1.835875810e+00 -1.734722693e+00 -1.734722693e+00 3.478143422e+00 3.478143422e+00 2.02 -8.956023514e-01 -8.956023514e-01 1.139645175e+00 1.139645175e+00 -1.903075530e+00 -1.903075530e+00 2.643048480e+00 2.643048480e+00 2.04 -1.205621555e+00 -1.205621555e+00 5.090771126e-01 5.090771126e-01 -2.049497648e+00 -2.049497648e+00 1.883704768e+00 1.883704768e+00 2.06 -1.482443670e+00 -1.482443670e+00 -6.096515154e-02 -6.096515154e-02 -2.175654202e+00 -2.175654202e+00 1.194403562e+00 1.194403562e+00 2.08 -1.728712020e+00 -1.728712020e+00 -5.752486134e-01 -5.752486134e-01 -2.283086228e+00 -2.283086228e+00 5.698254898e-01 5.698254898e-01 2.10 -1.946884508e+00 -1.946884508e+00 -1.038195593e+00 -1.038195593e+00 -2.373218263e+00 -2.373218263e+00 5.010745452e-03 5.010745452e-03 2.12 -2.139245539e+00 -2.139245539e+00 -1.453907205e+00 -1.453907205e+00 -2.447365547e+00 -2.447365547e+00 -5.046859405e-01 -5.046859405e-01 2.14 -2.307917235e+00 -2.307917235e+00 -1.826185318e+00 -1.826185318e+00 -2.506740882e+00 -2.506740882e+00 -9.635925784e-01 -9.635925784e-01 2.16 -2.454869964e+00 -2.454869964e+00 -2.158553058e+00 -2.158553058e+00 -2.552461146e+00 -2.552461146e+00 -1.375729836e+00 -1.375729836e+00 2.18 -2.581941386e+00 -2.581941386e+00 -2.454274075e+00 -2.454274075e+00 -2.585559682e+00 -2.585559682e+00 -1.744843539e+00 -1.744843539e+00 2.20 -2.690873267e+00 -2.690873267e+00 -2.716370321e+00 -2.716370321e+00 -2.607010715e+00 -2.607010715e+00 -2.074460410e+00 -2.074460410e+00 2.22 -2.783284468e+00 -2.783284468e+00 -2.947638960e+00 -2.947638960e+00 -2.617711504e+00 -2.617711504e+00 -2.367858277e+00 -2.367858277e+00 2.24 -2.860668007e+00 -2.860668007e+00 -3.150667943e+00 -3.150667943e+00 -2.618480871e+00 -2.618480871e+00 -2.628067971e+00 -2.628067971e+00 2.26 -2.924400091e+00 -2.924400091e+00 -3.327850644e+00 -3.327850644e+00 -2.610066138e+00 -2.610066138e+00 -2.857890802e+00 -2.857890802e+00 2.28 -2.975748530e+00 -2.975748530e+00 -3.481399511e+00 -3.481399511e+00 -2.593150198e+00 -2.593150198e+00 -3.059914858e+00 -3.059914858e+00 2.30 -3.015880574e+00 -3.015880574e+00 -3.613358814e+00 -3.613358814e+00 -2.568358838e+00 -2.568358838e+00 -3.236530204e+00 -3.236530204e+00 2.32 -3.045870232e+00 -3.045870232e+00 -3.725616539e+00 -3.725616539e+00 -2.535726194e+00 -2.535726194e+00 -3.389943056e+00 -3.389943056e+00 2.34 -3.066705070e+00 -3.066705070e+00 -3.819915489e+00 -3.819915489e+00 -2.491300099e+00 -2.491300099e+00 -3.522188997e+00 -3.522188997e+00 2.36 -3.079292566e+00 -3.079292566e+00 -3.897863643e+00 -3.897863643e+00 -2.442531025e+00 -2.442531025e+00 -3.635145302e+00 -3.635145302e+00 2.38 -3.084466011e+00 -3.084466011e+00 -3.960943815e+00 -3.960943815e+00 -2.391023419e+00 -2.391023419e+00 -3.730542411e+00 -3.730542411e+00 2.40 -3.082990010e+00 -3.082990010e+00 -4.010522658e+00 -4.010522658e+00 -2.334213724e+00 -2.334213724e+00 -3.809974633e+00 -3.809974633e+00 2.42 -3.075565605e+00 -3.075565605e+00 -4.047859069e+00 -4.047859069e+00 -2.272593574e+00 -2.272593574e+00 -3.874906411e+00 -3.874906411e+00 2.44 -3.062835036e+00 -3.062835036e+00 -4.074112006e+00 -4.074112006e+00 -2.206674895e+00 -2.206674895e+00 -3.926657794e+00 -3.926657794e+00 2.46 -3.045386173e+00 -3.045386173e+00 -4.090347788e+00 -4.090347788e+00 -2.137004023e+00 -2.137004023e+00 -3.966433361e+00 -3.966433361e+00 2.48 -3.023756637e+00 -3.023756637e+00 -4.097546884e+00 -4.097546884e+00 -2.064174962e+00 -2.064174962e+00 -3.995344789e+00 -3.995344789e+00 2.50 -2.998435202e+00 -2.998435202e+00 -4.096606998e+00 -4.096606998e+00 -1.988838580e+00 -1.988838580e+00 -4.014414324e+00 -4.014414324e+00 2.52 -2.969836613e+00 -2.969836613e+00 -4.088310640e+00 -4.088310640e+00 -1.911689810e+00 -1.911689810e+00 -4.024542633e+00 -4.024542633e+00 2.54 -2.938320043e+00 -2.938320043e+00 -4.073350800e+00 -4.073350800e+00 -1.833477337e+00 -1.833477337e+00 -4.026534762e+00 -4.026534762e+00 2.56 -2.904201593e+00 -2.904201593e+00 -4.052368638e+00 -4.052368638e+00 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-1.265742838e+00 -1.265742838e+00 -3.828911049e+00 -3.828911049e+00 2.72 -2.569892030e+00 -2.569892030e+00 -3.730315794e+00 -3.730315794e+00 -1.210622925e+00 -1.210622925e+00 -3.785601819e+00 -3.785601819e+00 2.74 -2.523725637e+00 -2.523725637e+00 -3.677059596e+00 -3.677059596e+00 -1.155908984e+00 -1.155908984e+00 -3.739610490e+00 -3.739610490e+00 2.76 -2.477129117e+00 -2.477129117e+00 -3.622041465e+00 -3.622041465e+00 -1.105878630e+00 -1.105878630e+00 -3.691285410e+00 -3.691285410e+00 2.78 -2.430231815e+00 -2.430231815e+00 -3.565565030e+00 -3.565565030e+00 -1.064461346e+00 -1.064461346e+00 -3.640948172e+00 -3.640948172e+00 2.80 -2.383151579e+00 -2.383151579e+00 -3.507833324e+00 -3.507833324e+00 -1.026336833e+00 -1.026336833e+00 -3.588895432e+00 -3.588895432e+00 2.82 -2.335995601e+00 -2.335995601e+00 -3.449068697e+00 -3.449068697e+00 -9.910814396e-01 -9.910814396e-01 -3.535400607e+00 -3.535400607e+00 2.84 -2.288861190e+00 -2.288861190e+00 -3.389474802e+00 -3.389474802e+00 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