# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Mendelev-M-I--Ni-Co-Cr # implementation = 2024--Mendelev-M-I--Ni-Co-Cr--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 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 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 4.243603017e+05 4.243603017e+05 nan nan 0.84 nan nan nan nan 3.130759538e+05 3.130759538e+05 nan nan 0.86 nan nan nan nan 2.312407426e+05 2.312407426e+05 nan nan 0.88 nan nan nan nan 1.717622061e+05 1.717622061e+05 nan nan 0.90 nan nan nan nan 1.282608058e+05 1.282608058e+05 nan nan 0.92 5.716390565e+05 5.716390565e+05 nan nan 9.625399394e+04 9.625399394e+04 nan nan 0.94 4.581335714e+05 4.581335714e+05 nan nan 7.256921309e+04 7.256921309e+04 nan nan 0.96 3.545372745e+05 3.545372745e+05 nan nan 5.494522337e+04 5.494522337e+04 nan nan 0.98 2.718273401e+05 2.718273401e+05 nan nan 4.176047683e+04 4.176047683e+04 nan nan 1.00 2.093162835e+05 2.093162835e+05 nan nan 3.184528493e+04 3.184528493e+04 nan nan 1.02 1.618426002e+05 1.618426002e+05 nan nan 2.435088701e+04 2.435088701e+04 nan nan 1.04 1.256218515e+05 1.256218515e+05 3.869745527e+05 3.869745527e+05 1.865802979e+04 1.865802979e+04 4.713292350e+05 4.713292350e+05 1.06 9.786364939e+04 9.786364939e+04 3.028160883e+05 3.028160883e+05 1.431237255e+04 1.431237255e+04 3.758416885e+05 3.758416885e+05 1.08 7.649939521e+04 7.649939521e+04 2.377997408e+05 2.377997408e+05 1.099986705e+04 1.099986705e+04 2.953265076e+05 2.953265076e+05 1.10 5.998779976e+04 5.998779976e+04 1.874000846e+05 1.874000846e+05 8.480974629e+03 8.480974629e+03 2.328827987e+05 2.328827987e+05 1.12 4.717532368e+04 4.717532368e+04 1.481758698e+05 1.481758698e+05 6.558596847e+03 6.558596847e+03 1.842618546e+05 1.842618546e+05 1.14 3.719460949e+04 3.719460949e+04 1.175323076e+05 1.175323076e+05 5.086361219e+03 5.086361219e+03 1.462592422e+05 1.462592422e+05 1.16 2.939024434e+04 2.939024434e+04 9.350433565e+04 9.350433565e+04 3.955155902e+03 3.955155902e+03 1.164469428e+05 1.164469428e+05 1.18 2.326494381e+04 2.326494381e+04 7.459689246e+04 7.459689246e+04 3.083276784e+03 3.083276784e+03 9.297706393e+04 9.297706393e+04 1.20 1.843987575e+04 1.843987575e+04 5.966749152e+04 5.966749152e+04 2.409307023e+03 2.409307023e+03 7.443717537e+04 7.443717537e+04 1.22 1.462517270e+04 1.462517270e+04 4.783970235e+04 4.783970235e+04 1.886877922e+03 1.886877922e+03 5.974328358e+04 5.974328358e+04 1.24 1.161007603e+04 1.161007603e+04 3.843849055e+04 3.843849055e+04 1.480828753e+03 1.480828753e+03 4.806002624e+04 4.806002624e+04 1.26 9.236400421e+03 9.236400421e+03 3.094198966e+04 3.094198966e+04 1.164412622e+03 1.164412622e+03 3.874116834e+04 3.874116834e+04 1.28 7.362727678e+03 7.362727678e+03 2.494542808e+04 2.494542808e+04 9.172305049e+02 9.172305049e+02 3.128515665e+04 3.128515665e+04 1.30 5.879828751e+03 5.879828751e+03 2.013377172e+04 2.013377172e+04 7.236728309e+02 7.236728309e+02 2.530146951e+04 2.530146951e+04 1.32 4.703365283e+03 4.703365283e+03 1.626095116e+04 1.626095116e+04 5.717438564e+02 5.717438564e+02 2.048502744e+04 2.048502744e+04 1.34 3.767923558e+03 3.767923558e+03 1.313534809e+04 1.313534809e+04 4.522127900e+02 4.522127900e+02 1.659670688e+04 1.659670688e+04 1.36 3.022567877e+03 3.022567877e+03 1.062337993e+04 1.062337993e+04 3.579594559e+02 3.579594559e+02 1.344859721e+04 1.344859721e+04 1.38 2.427481444e+03 2.427481444e+03 8.605542756e+03 8.605542756e+03 2.834669954e+02 2.834669954e+02 1.090735854e+04 1.090735854e+04 1.40 1.951459923e+03 1.951459923e+03 6.981154264e+03 6.981154264e+03 2.244616996e+02 2.244616996e+02 8.860084059e+03 8.860084059e+03 1.42 1.569990309e+03 1.569990309e+03 5.670904594e+03 5.670904594e+03 1.776506316e+02 1.776506316e+02 7.207295780e+03 7.207295780e+03 1.44 1.263790593e+03 1.263790593e+03 4.612129565e+03 4.612129565e+03 1.404913459e+02 1.404913459e+02 5.870351254e+03 5.870351254e+03 1.46 1.017675023e+03 1.017675023e+03 3.755120587e+03 3.755120587e+03 1.109842849e+02 1.109842849e+02 4.786903952e+03 4.786903952e+03 1.48 8.196355971e+02 8.196355971e+02 3.060309573e+03 3.060309573e+03 8.753742889e+01 8.753742889e+01 3.907377462e+03 3.907377462e+03 1.50 6.601133223e+02 6.601133223e+02 2.496111555e+03 2.496111555e+03 6.888079729e+01 6.888079729e+01 3.192242336e+03 3.192242336e+03 1.52 5.314856810e+02 5.314856810e+02 2.037282270e+03 2.037282270e+03 5.401038936e+01 5.401038936e+01 2.609900695e+03 2.609900695e+03 1.54 4.276711502e+02 4.276711502e+02 1.663617128e+03 1.663617128e+03 4.213581199e+01 4.213581199e+01 2.135037323e+03 2.135037323e+03 1.56 3.438111933e+02 3.438111933e+02 1.358922457e+03 1.358922457e+03 3.263859891e+01 3.263859891e+01 1.747340316e+03 1.747340316e+03 1.58 2.760225348e+02 2.760225348e+02 1.110185000e+03 1.110185000e+03 2.503792015e+01 2.503792015e+01 1.430482263e+03 1.430482263e+03 1.60 2.212082548e+02 2.212082548e+02 9.069456486e+02 9.069456486e+02 1.896138657e+01 1.896138657e+01 1.171290284e+03 1.171290284e+03 1.62 1.769048414e+02 1.769048414e+02 7.407862340e+02 7.407862340e+02 1.412162300e+01 1.412162300e+01 9.591115021e+02 9.591115021e+02 1.64 1.411300516e+02 1.411300516e+02 6.048881794e+02 6.048881794e+02 1.028809916e+01 1.028809916e+01 7.853100544e+02 7.853100544e+02 1.66 1.122689061e+02 1.122689061e+02 4.936951709e+02 4.936951709e+02 7.264485583e+00 7.264485583e+00 6.428673664e+02 6.428673664e+02 1.68 8.900612063e+01 8.900612063e+01 4.026753600e+02 4.026753600e+02 4.885968940e+00 4.885968940e+00 5.260693823e+02 5.260693823e+02 1.70 7.026926758e+01 7.026926758e+01 3.281435666e+02 3.281435666e+02 3.019926078e+00 3.019926078e+00 4.302589392e+02 4.302589392e+02 1.72 5.518939407e+01 5.518939407e+01 2.671063486e+02 2.671063486e+02 1.564488048e+00 1.564488048e+00 3.516373592e+02 3.516373592e+02 1.74 4.306428247e+01 4.306428247e+01 2.171306509e+02 2.171306509e+02 4.394420363e-01 4.394420363e-01 2.871050185e+02 2.871050185e+02 1.76 3.332766999e+01 3.332766999e+01 1.762333925e+02 1.762333925e+02 -4.172365525e-01 -4.172365525e-01 2.341251551e+02 2.341251551e+02 1.78 2.552529432e+01 2.552529432e+01 1.427875739e+02 1.427875739e+02 -1.051683017e+00 -1.051683017e+00 1.906402750e+02 1.906402750e+02 1.80 1.929355472e+01 1.929355472e+01 1.154533297e+02 1.154533297e+02 -1.512117696e+00 -1.512117696e+00 1.549701803e+02 1.549701803e+02 1.82 1.431634604e+01 1.431634604e+01 9.309965279e+01 9.309965279e+01 -1.858535438e+00 -1.858535438e+00 1.257001169e+02 1.257001169e+02 1.84 1.033792752e+01 1.033792752e+01 7.480350271e+01 7.480350271e+01 -2.133644149e+00 -2.133644149e+00 1.016710112e+02 1.016710112e+02 1.86 7.169445287e+00 7.169445287e+00 5.983558136e+01 5.983558136e+01 -2.355030533e+00 -2.355030533e+00 8.195940642e+01 8.195940642e+01 1.88 4.655008758e+00 4.655008758e+00 4.759719083e+01 4.759719083e+01 -2.536155595e+00 -2.536155595e+00 6.580299597e+01 6.580299597e+01 1.90 2.666019287e+00 2.666019287e+00 3.759776883e+01 3.759776883e+01 -2.687053141e+00 -2.687053141e+00 5.257000428e+01 5.257000428e+01 1.92 1.096828692e+00 1.096828692e+00 2.943851171e+01 2.943851171e+01 -2.812651119e+00 -2.812651119e+00 4.173959684e+01 4.173959684e+01 1.94 -1.377616036e-01 -1.377616036e-01 2.279563745e+01 2.279563745e+01 -2.914281775e+00 -2.914281775e+00 3.288398493e+01 3.288398493e+01 1.96 -1.103972031e+00 -1.103972031e+00 1.739746475e+01 1.739746475e+01 -2.995418375e+00 -2.995418375e+00 2.565124052e+01 2.565124052e+01 1.98 -1.851664800e+00 -1.851664800e+00 1.301693095e+01 1.301693095e+01 -3.060696557e+00 -3.060696557e+00 1.975157654e+01 1.975157654e+01 2.00 -2.421791286e+00 -2.421791286e+00 9.466412487e+00 9.466412487e+00 -3.114574857e+00 -3.114574857e+00 1.494689939e+01 1.494689939e+01 2.02 -2.850833141e+00 -2.850833141e+00 6.589577074e+00 6.589577074e+00 -3.162027274e+00 -3.162027274e+00 1.104077828e+01 1.104077828e+01 2.04 -3.168384179e+00 -3.168384179e+00 4.256293090e+00 4.256293090e+00 -3.208157434e+00 -3.208157434e+00 7.870649628e+00 7.870649628e+00 2.06 -3.404486266e+00 -3.404486266e+00 2.361667216e+00 2.361667216e+00 -3.256173310e+00 -3.256173310e+00 5.302471677e+00 5.302471677e+00 2.08 -3.589049555e+00 -3.589049555e+00 8.226820232e-01 8.226820232e-01 -3.306939919e+00 -3.306939919e+00 3.226158930e+00 3.226158930e+00 2.10 -3.743851084e+00 -3.743851084e+00 -4.255340793e-01 -4.255340793e-01 -3.359103040e+00 -3.359103040e+00 1.552094322e+00 1.552094322e+00 2.12 -3.881649484e+00 -3.881649484e+00 -1.433910418e+00 -1.433910418e+00 -3.410155730e+00 -3.410155730e+00 2.059858646e-01 2.059858646e-01 2.14 -4.006718077e+00 -4.006718077e+00 -2.243361590e+00 -2.243361590e+00 -3.457681022e+00 -3.457681022e+00 -8.757507205e-01 -8.757507205e-01 2.16 -4.115539864e+00 -4.115539864e+00 -2.887561306e+00 -2.887561306e+00 -3.499807853e+00 -3.499807853e+00 -1.746474755e+00 -1.746474755e+00 2.18 -4.201206246e+00 -4.201206246e+00 -3.395256296e+00 -3.395256296e+00 -3.535132417e+00 -3.535132417e+00 -2.449472845e+00 -2.449472845e+00 2.20 -4.262054889e+00 -4.262054889e+00 -3.790262383e+00 -3.790262383e+00 -3.562864197e+00 -3.562864197e+00 -3.018812730e+00 -3.018812730e+00 2.22 -4.300970224e+00 -4.300970224e+00 -4.089173805e+00 -4.089173805e+00 -3.582991564e+00 -3.582991564e+00 -3.481366447e+00 -3.481366447e+00 2.24 -4.322863575e+00 -4.322863575e+00 -4.307948870e+00 -4.307948870e+00 -3.596219935e+00 -3.596219935e+00 -3.856774366e+00 -3.856774366e+00 2.26 -4.332988831e+00 -4.332988831e+00 -4.465967001e+00 -4.465967001e+00 -3.603773188e+00 -3.603773188e+00 -4.156411328e+00 -4.156411328e+00 2.28 -4.335944012e+00 -4.335944012e+00 -4.580217784e+00 -4.580217784e+00 -3.607130849e+00 -3.607130849e+00 -4.388447797e+00 -4.388447797e+00 2.30 -4.335134557e+00 -4.335134557e+00 -4.662955437e+00 -4.662955437e+00 -3.607737236e+00 -3.607737236e+00 -4.564310035e+00 -4.564310035e+00 2.32 -4.332573855e+00 -4.332573855e+00 -4.722241789e+00 -4.722241789e+00 -3.606735995e+00 -3.606735995e+00 -4.696176176e+00 -4.696176176e+00 2.34 -4.328918676e+00 -4.328918676e+00 -4.762999099e+00 -4.762999099e+00 -3.604800955e+00 -3.604800955e+00 -4.793111074e+00 -4.793111074e+00 2.36 -4.323640630e+00 -4.323640630e+00 -4.788482426e+00 -4.788482426e+00 -3.602059605e+00 -3.602059605e+00 -4.861200117e+00 -4.861200117e+00 2.38 -4.315280431e+00 -4.315280431e+00 -4.801051694e+00 -4.801051694e+00 -3.598040831e+00 -3.598040831e+00 -4.904396378e+00 -4.904396378e+00 2.40 -4.301775731e+00 -4.301775731e+00 -4.803552692e+00 -4.803552692e+00 -3.592351942e+00 -3.592351942e+00 -4.925577135e+00 -4.925577135e+00 2.42 -4.280838332e+00 -4.280838332e+00 -4.799913568e+00 -4.799913568e+00 -3.585115850e+00 -3.585115850e+00 -4.927264379e+00 -4.927264379e+00 2.44 -4.250644717e+00 -4.250644717e+00 -4.793981504e+00 -4.793981504e+00 -3.576305563e+00 -3.576305563e+00 -4.912164725e+00 -4.912164725e+00 2.46 -4.210512612e+00 -4.210512612e+00 -4.789002896e+00 -4.789002896e+00 -3.565487305e+00 -3.565487305e+00 -4.883492606e+00 -4.883492606e+00 2.48 -4.161154148e+00 -4.161154148e+00 -4.786708210e+00 -4.786708210e+00 -3.551942135e+00 -3.551942135e+00 -4.844737847e+00 -4.844737847e+00 2.50 -4.104494493e+00 -4.104494493e+00 -4.786433477e+00 -4.786433477e+00 -3.534515707e+00 -3.534515707e+00 -4.799399402e+00 -4.799399402e+00 2.52 -4.043372697e+00 -4.043372697e+00 -4.784250565e+00 -4.784250565e+00 -3.511024984e+00 -3.511024984e+00 -4.750789198e+00 -4.750789198e+00 2.54 -3.981168458e+00 -3.981168458e+00 -4.774814249e+00 -4.774814249e+00 -3.479024955e+00 -3.479024955e+00 -4.701875922e+00 -4.701875922e+00 2.56 -3.921366658e+00 -3.921366658e+00 -4.755980038e+00 -4.755980038e+00 -3.438002813e+00 -3.438002813e+00 -4.655166570e+00 -4.655166570e+00 2.58 -3.867100916e+00 -3.867100916e+00 -4.728439376e+00 -4.728439376e+00 -3.389100778e+00 -3.389100778e+00 -4.612651879e+00 -4.612651879e+00 2.60 -3.820728752e+00 -3.820728752e+00 -4.694354668e+00 -4.694354668e+00 -3.334314875e+00 -3.334314875e+00 -4.575874623e+00 -4.575874623e+00 2.62 -3.783504587e+00 -3.783504587e+00 -4.656377654e+00 -4.656377654e+00 -3.275807726e+00 -3.275807726e+00 -4.546128931e+00 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