# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Arora-G-Bonny-G-Castin-N-Aidhy-D-S--Fe-Ni-Cr-Pd # implementation = 2021--Arora-G--Fe-Ni-Cr-Pd--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 2024-11-27 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 1.175332886e+04 1.175332886e+04 nan nan 0.78 nan nan nan nan 1.052742671e+04 1.052742671e+04 nan nan 0.80 nan nan nan nan 9.427068504e+03 9.427068504e+03 nan nan 0.82 nan nan nan nan 8.432154138e+03 8.432154138e+03 nan nan 0.84 nan nan nan nan 7.522157651e+03 7.522157651e+03 nan nan 0.86 1.241008224e+04 1.241008224e+04 nan nan 6.679654983e+03 6.679654983e+03 nan nan 0.88 1.121592802e+04 1.121592802e+04 nan nan 5.897755015e+03 5.897755015e+03 nan nan 0.90 1.015237484e+04 1.015237484e+04 nan nan 5.172573997e+03 5.172573997e+03 nan nan 0.92 9.202984831e+03 9.202984831e+03 nan nan 4.501606675e+03 4.501606675e+03 nan nan 0.94 8.343752627e+03 8.343752627e+03 nan nan 3.882923601e+03 3.882923601e+03 nan nan 0.96 7.550601101e+03 7.550601101e+03 nan nan 3.315540338e+03 3.315540338e+03 nan nan 0.98 6.814960289e+03 6.814960289e+03 1.005210487e+04 1.005210487e+04 2.798489581e+03 2.798489581e+03 1.107433081e+04 1.107433081e+04 1.00 6.132369711e+03 6.132369711e+03 9.110266113e+03 9.110266113e+03 2.330040207e+03 2.330040207e+03 1.009826503e+04 1.009826503e+04 1.02 5.499249151e+03 5.499249151e+03 8.262797620e+03 8.262797620e+03 1.908507282e+03 1.908507282e+03 9.196938775e+03 9.196938775e+03 1.04 4.913773414e+03 4.913773414e+03 7.505341731e+03 7.505341731e+03 1.537611680e+03 1.537611680e+03 8.368081998e+03 8.368081998e+03 1.06 4.374305104e+03 4.374305104e+03 6.830770257e+03 6.830770257e+03 1.249372155e+03 1.249372155e+03 7.609709697e+03 7.609709697e+03 1.08 3.879142504e+03 3.879142504e+03 6.228558962e+03 6.228558962e+03 1.028055201e+03 1.028055201e+03 6.919317837e+03 6.919317837e+03 1.10 3.426383008e+03 3.426383008e+03 5.684195228e+03 5.684195228e+03 8.538071481e+02 8.538071481e+02 6.293265740e+03 6.293265740e+03 1.12 3.013766419e+03 3.013766419e+03 5.183643140e+03 5.183643140e+03 7.130264805e+02 7.130264805e+02 5.727282006e+03 5.727282006e+03 1.14 2.638231799e+03 2.638231799e+03 4.721517341e+03 4.721517341e+03 5.981333121e+02 5.981333121e+02 5.216081146e+03 5.216081146e+03 1.16 2.296593671e+03 2.296593671e+03 4.294303542e+03 4.294303542e+03 5.036962335e+02 5.036962335e+02 4.753379669e+03 4.753379669e+03 1.18 1.985597425e+03 1.985597425e+03 3.898711292e+03 3.898711292e+03 4.255508621e+02 4.255508621e+02 4.331225172e+03 4.331225172e+03 1.20 1.701186905e+03 1.701186905e+03 3.531497061e+03 3.531497061e+03 3.605113770e+02 3.605113770e+02 3.940441416e+03 3.940441416e+03 1.22 1.445684659e+03 1.445684659e+03 3.189808948e+03 3.189808948e+03 3.061863116e+02 3.061863116e+02 3.576515158e+03 3.576515158e+03 1.24 1.232276152e+03 1.232276152e+03 2.871402621e+03 2.871402621e+03 2.607141653e+02 2.607141653e+02 3.237132424e+03 3.237132424e+03 1.26 1.053675442e+03 1.053675442e+03 2.574280285e+03 2.574280285e+03 2.225948459e+02 2.225948459e+02 2.920256400e+03 2.920256400e+03 1.28 9.033175397e+02 9.033175397e+02 2.296528432e+03 2.296528432e+03 1.906179664e+02 1.906179664e+02 2.624055155e+03 2.624055155e+03 1.30 7.760316874e+02 7.760316874e+02 2.036272797e+03 2.036272797e+03 1.638035328e+02 1.638035328e+02 2.346738041e+03 2.346738041e+03 1.32 6.677129053e+02 6.677129053e+02 1.791697893e+03 1.791697893e+03 1.413701726e+02 1.413701726e+02 2.086315235e+03 2.086315235e+03 1.34 5.750845860e+02 5.750845860e+02 1.561090722e+03 1.561090722e+03 1.227205902e+02 1.227205902e+02 1.840762913e+03 1.840762913e+03 1.36 4.955034529e+02 4.955034529e+02 1.353602894e+03 1.353602894e+03 1.073620026e+02 1.073620026e+02 1.608539000e+03 1.608539000e+03 1.38 4.268394262e+02 4.268394262e+02 1.175907464e+03 1.175907464e+03 9.453325264e+01 9.453325264e+01 1.395259809e+03 1.395259809e+03 1.40 3.674919910e+02 3.674919910e+02 1.022711317e+03 1.022711317e+03 8.345700981e+01 8.345700981e+01 1.212119966e+03 1.212119966e+03 1.42 3.161906092e+02 3.161906092e+02 8.901399850e+02 8.901399850e+02 7.382434194e+01 7.382434194e+01 1.054575949e+03 1.054575949e+03 1.44 2.718606049e+02 2.718606049e+02 7.750971362e+02 7.750971362e+02 6.544160987e+01 6.544160987e+01 9.185046880e+02 9.185046880e+02 1.46 2.335912965e+02 2.335912965e+02 6.750109355e+02 6.750109355e+02 5.814307676e+01 5.814307676e+01 8.005913691e+02 8.005913691e+02 1.48 2.006235894e+02 2.006235894e+02 5.877314787e+02 5.877314787e+02 5.178278232e+01 5.178278232e+01 6.981509863e+02 6.981509863e+02 1.50 1.723204718e+02 1.723204718e+02 5.114797525e+02 5.114797525e+02 4.623225045e+01 4.623225045e+01 6.089723508e+02 6.089723508e+02 1.52 1.481473387e+02 1.481473387e+02 4.447922929e+02 4.447922929e+02 4.138179861e+01 4.138179861e+01 5.312169760e+02 5.312169760e+02 1.54 1.276486643e+02 1.276486643e+02 3.864288193e+02 3.864288193e+02 3.713404587e+01 3.713404587e+01 4.632960278e+02 4.632960278e+02 1.56 1.104352164e+02 1.104352164e+02 3.353366811e+02 3.353366811e+02 3.340767709e+01 3.340767709e+01 4.038871551e+02 4.038871551e+02 1.58 9.604872036e+01 9.604872036e+01 2.906206356e+02 2.906206356e+02 3.013697324e+01 3.013697324e+01 3.519363148e+02 3.519363148e+02 1.60 8.382470604e+01 8.382470604e+01 2.515148707e+02 2.515148707e+02 2.726440823e+01 2.726440823e+01 3.065656399e+02 3.065656399e+02 1.62 7.328722635e+01 7.328722635e+01 2.173534983e+02 2.173534983e+02 2.473892329e+01 2.473892329e+01 2.670174007e+02 2.670174007e+02 1.64 6.420135020e+01 6.420135020e+01 1.875537469e+02 1.875537469e+02 2.251507033e+01 2.251507033e+01 2.326047141e+02 2.326047141e+02 1.66 5.637163860e+01 5.637163860e+01 1.616156862e+02 1.616156862e+02 2.055192544e+01 2.055192544e+01 2.026725796e+02 2.026725796e+02 1.68 4.962402748e+01 4.962402748e+01 1.391000630e+02 1.391000630e+02 1.881362654e+01 1.881362654e+01 1.766393952e+02 1.766393952e+02 1.70 4.380637054e+01 4.380637054e+01 1.196089229e+02 1.196089229e+02 1.726989777e+01 1.726989777e+01 1.540162537e+02 1.540162537e+02 1.72 3.878500450e+01 3.878500450e+01 1.027814371e+02 1.027814371e+02 1.589344427e+01 1.589344427e+01 1.343674058e+02 1.343674058e+02 1.74 3.444161488e+01 3.444161488e+01 8.829076514e+01 8.829076514e+01 1.465902337e+01 1.465902337e+01 1.173033393e+02 1.173033393e+02 1.76 3.067057021e+01 3.067057021e+01 7.584307596e+01 7.584307596e+01 1.354441705e+01 1.354441705e+01 1.024788668e+02 1.024788668e+02 1.78 2.737835187e+01 2.737835187e+01 6.517436803e+01 6.517436803e+01 1.252967369e+01 1.252967369e+01 8.958920820e+01 8.958920820e+01 1.80 2.448744163e+01 2.448744163e+01 5.604777449e+01 5.604777449e+01 1.159633534e+01 1.159633534e+01 7.836616310e+01 7.836616310e+01 1.82 2.193444024e+01 2.193444024e+01 4.825424194e+01 4.825424194e+01 1.072810196e+01 1.072810196e+01 6.857609635e+01 6.857609635e+01 1.84 1.966591373e+01 1.966591373e+01 4.161339020e+01 4.161339020e+01 9.910919450e+00 9.910919450e+00 6.001476101e+01 6.001476101e+01 1.86 1.763654013e+01 1.763654013e+01 3.597146718e+01 3.597146718e+01 9.132635956e+00 9.132635956e+00 5.250484419e+01 5.250484419e+01 1.88 1.580733234e+01 1.580733234e+01 3.119739234e+01 3.119739234e+01 8.383605645e+00 8.383605645e+00 4.589521082e+01 4.589521082e+01 1.90 1.414539289e+01 1.414539289e+01 2.718214793e+01 2.718214793e+01 7.658162744e+00 7.658162744e+00 4.005822306e+01 4.005822306e+01 1.92 1.262360515e+01 1.262360515e+01 2.382745903e+01 2.382745903e+01 6.952568695e+00 6.952568695e+00 3.488621521e+01 3.488621521e+01 1.94 1.122114867e+01 1.122114867e+01 2.098225445e+01 2.098225445e+01 6.264384212e+00 6.264384212e+00 3.028909778e+01 3.028909778e+01 1.96 9.922459421e+00 9.922459421e+00 1.847687877e+01 1.847687877e+01 5.592336286e+00 5.592336286e+00 2.619207197e+01 2.619207197e+01 1.98 8.714795562e+00 8.714795562e+00 1.621415813e+01 1.621415813e+01 4.937438674e+00 4.937438674e+00 2.253292535e+01 2.253292535e+01 2.00 7.587515407e+00 7.587515407e+00 1.415681223e+01 1.415681223e+01 4.302298548e+00 4.302298548e+00 1.926072158e+01 1.926072158e+01 2.02 6.532309575e+00 6.532309575e+00 1.227697864e+01 1.227697864e+01 3.689892851e+00 3.689892851e+00 1.633384530e+01 1.633384530e+01 2.04 5.542729086e+00 5.542729086e+00 1.055274698e+01 1.055274698e+01 3.103036324e+00 3.103036324e+00 1.371875571e+01 1.371875571e+01 2.06 4.613637777e+00 4.613637777e+00 8.965684622e+00 8.965684622e+00 2.543097864e+00 2.543097864e+00 1.138929040e+01 1.138929040e+01 2.08 3.740524864e+00 3.740524864e+00 7.500378853e+00 7.500378853e+00 2.010868119e+00 2.010868119e+00 9.324074392e+00 9.324074392e+00 2.10 2.919126644e+00 2.919126644e+00 6.143875206e+00 6.143875206e+00 1.506870458e+00 1.506870458e+00 7.505491738e+00 7.505491738e+00 2.12 2.145631837e+00 2.145631837e+00 4.886248414e+00 4.886248414e+00 1.031472697e+00 1.031472697e+00 5.920734634e+00 5.920734634e+00 2.14 1.417945589e+00 1.417945589e+00 3.723057752e+00 3.723057752e+00 5.856697179e-01 5.856697179e-01 4.556377736e+00 4.556377736e+00 2.16 7.345724052e-01 7.345724052e-01 2.651224306e+00 2.651224306e+00 1.705323125e-01 1.705323125e-01 3.364595371e+00 3.364595371e+00 2.18 9.604106504e-02 9.604106504e-02 1.667250972e+00 1.667250972e+00 -2.135021016e-01 -2.135021016e-01 2.290674216e+00 2.290674216e+00 2.20 -4.955435026e-01 -4.955435026e-01 7.690246957e-01 7.690246957e-01 -5.661449594e-01 -5.661449594e-01 1.308968547e+00 1.308968547e+00 2.22 -1.037878406e+00 -1.037878406e+00 -4.435238527e-02 -4.435238527e-02 -8.868869038e-01 -8.868869038e-01 4.173468885e-01 4.173468885e-01 2.24 -1.528542632e+00 -1.528542632e+00 -7.734082449e-01 -7.734082449e-01 -1.175154975e+00 -1.175154975e+00 -3.851663385e-01 -3.851663385e-01 2.26 -1.965013386e+00 -1.965013386e+00 -1.418433858e+00 -1.418433858e+00 -1.430398955e+00 -1.430398955e+00 -1.098735409e+00 -1.098735409e+00 2.28 -2.344680153e+00 -2.344680153e+00 -1.979485821e+00 -1.979485821e+00 -1.652056581e+00 -1.652056581e+00 -1.722648077e+00 -1.722648077e+00 2.30 -2.664858226e+00 -2.664858226e+00 -2.456411429e+00 -2.456411429e+00 -1.839553315e+00 -1.839553315e+00 -2.255894609e+00 -2.255894609e+00 2.32 -2.924006067e+00 -2.924006067e+00 -2.850471970e+00 -2.850471970e+00 -1.993103109e+00 -1.993103109e+00 -2.698827729e+00 -2.698827729e+00 2.34 -3.125340960e+00 -3.125340960e+00 -3.169146574e+00 -3.169146574e+00 -2.116093533e+00 -2.116093533e+00 -3.058481829e+00 -3.058481829e+00 2.36 -3.273742113e+00 -3.273742113e+00 -3.421046677e+00 -3.421046677e+00 -2.212468243e+00 -2.212468243e+00 -3.343674081e+00 -3.343674081e+00 2.38 -3.374870494e+00 -3.374870494e+00 -3.613842287e+00 -3.613842287e+00 -2.285485280e+00 -2.285485280e+00 -3.562958402e+00 -3.562958402e+00 2.40 -3.434694515e+00 -3.434694515e+00 -3.754685634e+00 -3.754685634e+00 -2.338001881e+00 -2.338001881e+00 -3.724752413e+00 -3.724752413e+00 2.42 -3.459320733e+00 -3.459320733e+00 -3.850724388e+00 -3.850724388e+00 -2.372858666e+00 -2.372858666e+00 -3.837428411e+00 -3.837428411e+00 2.44 -3.454830973e+00 -3.454830973e+00 -3.909251476e+00 -3.909251476e+00 -2.392888625e+00 -2.392888625e+00 -3.909029386e+00 -3.909029386e+00 2.46 -3.427288004e+00 -3.427288004e+00 -3.937512758e+00 -3.937512758e+00 -2.400917652e+00 -2.400917652e+00 -3.947188582e+00 -3.947188582e+00 2.48 -3.382737910e+00 -3.382737910e+00 -3.942684601e+00 -3.942684601e+00 -2.399765028e+00 -2.399765028e+00 -3.959521447e+00 -3.959521447e+00 2.50 -3.327212139e+00 -3.327212139e+00 -3.931882131e+00 -3.931882131e+00 -2.392243829e+00 -2.392243829e+00 -3.953686980e+00 -3.953686980e+00 2.52 -3.266009230e+00 -3.266009230e+00 -3.911215322e+00 -3.911215322e+00 -2.380690854e+00 -2.380690854e+00 -3.936505419e+00 -3.936505419e+00 2.54 -3.201510427e+00 -3.201510427e+00 -3.883151223e+00 -3.883151223e+00 -2.365783063e+00 -2.365783063e+00 -3.910934065e+00 -3.910934065e+00 2.56 -3.135227410e+00 -3.135227410e+00 -3.849420534e+00 -3.849420534e+00 -2.348007444e+00 -2.348007444e+00 -3.878932084e+00 -3.878932084e+00 2.58 -3.068642727e+00 -3.068642727e+00 -3.811739723e+00 -3.811739723e+00 -2.327866109e+00 -2.327866109e+00 -3.842460293e+00 -3.842460293e+00 2.60 -3.003258243e+00 -3.003258243e+00 -3.771828424e+00 -3.771828424e+00 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