# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 1999--Liu-X-Y-Liu-C-L-Borucki-L-J--Al-Cu # implementation = 1999--Liu-X-Y--Al-Cu--LAMMPS--ipr1 # composition = AlCu # 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 9.774630905e+01 9.774630905e+01 nan nan 0.80 nan nan nan nan 8.987660715e+01 8.987660715e+01 nan nan 0.82 nan nan nan nan 8.300976749e+01 8.300976749e+01 nan nan 0.84 nan nan nan nan 7.693361076e+01 7.693361076e+01 nan nan 0.86 nan nan nan nan 7.147820674e+01 7.147820674e+01 nan nan 0.88 nan nan nan nan 6.641907805e+01 6.641907805e+01 nan nan 0.90 9.814388329e+01 9.814388329e+01 nan nan 6.180139489e+01 6.180139489e+01 nan nan 0.92 9.096021749e+01 9.096021749e+01 nan nan 5.753198600e+01 5.753198600e+01 nan nan 0.94 8.433526435e+01 8.433526435e+01 nan nan 5.355444087e+01 5.355444087e+01 nan nan 0.96 7.839020700e+01 7.839020700e+01 nan nan 4.974414690e+01 4.974414690e+01 nan nan 0.98 7.306429774e+01 7.306429774e+01 nan nan 4.619416591e+01 4.619416591e+01 nan nan 1.00 6.822589074e+01 6.822589074e+01 9.392709273e+01 9.392709273e+01 4.274472071e+01 4.274472071e+01 9.858047291e+01 9.858047291e+01 1.02 6.388917833e+01 6.388917833e+01 8.754320116e+01 8.754320116e+01 3.942885403e+01 3.942885403e+01 9.215020701e+01 9.215020701e+01 1.04 6.005986460e+01 6.005986460e+01 8.151582200e+01 8.151582200e+01 3.624599290e+01 3.624599290e+01 8.614577594e+01 8.614577594e+01 1.06 5.662701813e+01 5.662701813e+01 7.585775175e+01 7.585775175e+01 3.320601424e+01 3.320601424e+01 8.055129847e+01 8.055129847e+01 1.08 5.336318895e+01 5.336318895e+01 7.071179304e+01 7.071179304e+01 3.038093842e+01 3.038093842e+01 7.540827572e+01 7.540827572e+01 1.10 5.014288798e+01 5.014288798e+01 6.600596918e+01 6.600596918e+01 2.774909391e+01 2.774909391e+01 7.057021734e+01 7.057021734e+01 1.12 4.710633018e+01 4.710633018e+01 6.156674491e+01 6.156674491e+01 2.527100255e+01 2.527100255e+01 6.599068525e+01 6.599068525e+01 1.14 4.416706014e+01 4.416706014e+01 5.738084255e+01 5.738084255e+01 2.294657080e+01 2.294657080e+01 6.176822147e+01 6.176822147e+01 1.16 4.134194739e+01 4.134194739e+01 5.366203151e+01 5.366203151e+01 2.087592021e+01 2.087592021e+01 5.789945418e+01 5.789945418e+01 1.18 3.872943537e+01 3.872943537e+01 5.037176894e+01 5.037176894e+01 1.903456787e+01 1.903456787e+01 5.429576632e+01 5.429576632e+01 1.20 3.619992605e+01 3.619992605e+01 4.735873087e+01 4.735873087e+01 1.734097570e+01 1.734097570e+01 5.092678511e+01 5.092678511e+01 1.22 3.367421234e+01 3.367421234e+01 4.452080860e+01 4.452080860e+01 1.574125298e+01 1.574125298e+01 4.782743941e+01 4.782743941e+01 1.24 3.128142513e+01 3.128142513e+01 4.196230209e+01 4.196230209e+01 1.428519780e+01 1.428519780e+01 4.495207677e+01 4.495207677e+01 1.26 2.902327456e+01 2.902327456e+01 3.966677382e+01 3.966677382e+01 1.297852034e+01 1.297852034e+01 4.233012869e+01 4.233012869e+01 1.28 2.692312420e+01 2.692312420e+01 3.758017804e+01 3.758017804e+01 1.180545870e+01 1.180545870e+01 3.998951429e+01 3.998951429e+01 1.30 2.502197677e+01 2.502197677e+01 3.561615216e+01 3.561615216e+01 1.072504994e+01 1.072504994e+01 3.788588065e+01 3.788588065e+01 1.32 2.330613179e+01 2.330613179e+01 3.370681859e+01 3.370681859e+01 9.707084925e+00 9.707084925e+00 3.592687758e+01 3.592687758e+01 1.34 2.175998037e+01 2.175998037e+01 3.189858924e+01 3.189858924e+01 8.773195659e+00 8.773195659e+00 3.406152099e+01 3.406152099e+01 1.36 2.034025306e+01 2.034025306e+01 3.022775601e+01 3.022775601e+01 7.937653947e+00 7.937653947e+00 3.231621222e+01 3.231621222e+01 1.38 1.898559180e+01 1.898559180e+01 2.870070239e+01 2.870070239e+01 7.201972133e+00 7.201972133e+00 3.068068043e+01 3.068068043e+01 1.40 1.769911808e+01 1.769911808e+01 2.732427687e+01 2.732427687e+01 6.570517911e+00 6.570517911e+00 2.916484810e+01 2.916484810e+01 1.42 1.650176453e+01 1.650176453e+01 2.607314357e+01 2.607314357e+01 6.031014212e+00 6.031014212e+00 2.773546672e+01 2.773546672e+01 1.44 1.538089039e+01 1.538089039e+01 2.486285574e+01 2.486285574e+01 5.541792109e+00 5.541792109e+00 2.636575616e+01 2.636575616e+01 1.46 1.434856875e+01 1.434856875e+01 2.360482617e+01 2.360482617e+01 5.057462705e+00 5.057462705e+00 2.505226012e+01 2.505226012e+01 1.48 1.336889478e+01 1.336889478e+01 2.235801972e+01 2.235801972e+01 4.604470838e+00 4.604470838e+00 2.377421457e+01 2.377421457e+01 1.50 1.240188526e+01 1.240188526e+01 2.116360718e+01 2.116360718e+01 4.201280279e+00 4.201280279e+00 2.252371647e+01 2.252371647e+01 1.52 1.146952167e+01 1.146952167e+01 2.001167284e+01 2.001167284e+01 3.840392635e+00 3.840392635e+00 2.134437977e+01 2.134437977e+01 1.54 1.061071353e+01 1.061071353e+01 1.889865004e+01 1.889865004e+01 3.517876148e+00 3.517876148e+00 2.024473974e+01 2.024473974e+01 1.56 9.824832747e+00 9.824832747e+00 1.783299782e+01 1.783299782e+01 3.232694871e+00 3.232694871e+00 1.921953501e+01 1.921953501e+01 1.58 9.109028196e+00 9.109028196e+00 1.683795882e+01 1.683795882e+01 2.981819716e+00 2.981819716e+00 1.825274779e+01 1.825274779e+01 1.60 8.461067790e+00 8.461067790e+00 1.591476244e+01 1.591476244e+01 2.763141003e+00 2.763141003e+00 1.732373923e+01 1.732373923e+01 1.62 7.862613312e+00 7.862613312e+00 1.504665362e+01 1.504665362e+01 2.566287099e+00 2.566287099e+00 1.641981876e+01 1.641981876e+01 1.64 7.277756316e+00 7.277756316e+00 1.419702565e+01 1.419702565e+01 2.370470239e+00 2.370470239e+00 1.555161975e+01 1.555161975e+01 1.66 6.669850464e+00 6.669850464e+00 1.332211176e+01 1.332211176e+01 2.153416047e+00 2.153416047e+00 1.470361819e+01 1.470361819e+01 1.68 6.063431977e+00 6.063431977e+00 1.244701254e+01 1.244701254e+01 1.927511463e+00 1.927511463e+00 1.387731238e+01 1.387731238e+01 1.70 5.483942286e+00 5.483942286e+00 1.160205350e+01 1.160205350e+01 1.708245880e+00 1.708245880e+00 1.307514325e+01 1.307514325e+01 1.72 4.925653746e+00 4.925653746e+00 1.078315600e+01 1.078315600e+01 1.494435957e+00 1.494435957e+00 1.229276038e+01 1.229276038e+01 1.74 4.387648356e+00 4.387648356e+00 9.987477854e+00 9.987477854e+00 1.285991713e+00 1.285991713e+00 1.153670702e+01 1.153670702e+01 1.76 3.869875602e+00 3.869875602e+00 9.212676413e+00 9.212676413e+00 1.081550576e+00 1.081550576e+00 1.081428236e+01 1.081428236e+01 1.78 3.373873322e+00 3.373873322e+00 8.465856309e+00 8.465856309e+00 8.807003530e-01 8.807003530e-01 1.011503629e+01 1.011503629e+01 1.80 2.900845136e+00 2.900845136e+00 7.749503731e+00 7.749503731e+00 6.848879624e-01 6.848879624e-01 9.424671364e+00 9.424671364e+00 1.82 2.451766537e+00 2.451766537e+00 7.066448656e+00 7.066448656e+00 4.960158577e-01 4.960158577e-01 8.731192443e+00 8.731192443e+00 1.84 2.026944577e+00 2.026944577e+00 6.418106809e+00 6.418106809e+00 3.152269072e-01 3.152269072e-01 8.041025022e+00 8.041025022e+00 1.86 1.627075968e+00 1.627075968e+00 5.803339527e+00 5.803339527e+00 1.426299364e-01 1.426299364e-01 7.364398352e+00 7.364398352e+00 1.88 1.248899090e+00 1.248899090e+00 5.218347484e+00 5.218347484e+00 -2.354522355e-02 -2.354522355e-02 6.689721183e+00 6.689721183e+00 1.90 8.891251322e-01 8.891251322e-01 4.659976100e+00 4.659976100e+00 -1.842314812e-01 -1.842314812e-01 6.004525123e+00 6.004525123e+00 1.92 5.451722668e-01 5.451722668e-01 4.121502893e+00 4.121502893e+00 -3.421571838e-01 -3.421571838e-01 5.316326978e+00 5.316326978e+00 1.94 2.147375764e-01 2.147375764e-01 3.584779574e+00 3.584779574e+00 -5.054839864e-01 -5.054839864e-01 4.643134562e+00 4.643134562e+00 1.96 -1.043906987e-01 -1.043906987e-01 3.032340033e+00 3.032340033e+00 -6.832137212e-01 -6.832137212e-01 3.985934634e+00 3.985934634e+00 1.98 -4.140278549e-01 -4.140278549e-01 2.447165728e+00 2.447165728e+00 -8.831235931e-01 -8.831235931e-01 3.349813247e+00 3.349813247e+00 2.00 -7.123423290e-01 -7.123423290e-01 1.854565703e+00 1.854565703e+00 -1.091506748e+00 -1.091506748e+00 2.737536199e+00 2.737536199e+00 2.02 -9.851602655e-01 -9.851602655e-01 1.289671477e+00 1.289671477e+00 -1.290664608e+00 -1.290664608e+00 2.166760254e+00 2.166760254e+00 2.04 -1.232061293e+00 -1.232061293e+00 7.559522184e-01 7.559522184e-01 -1.478683073e+00 -1.478683073e+00 1.638400254e+00 1.638400254e+00 2.06 -1.452480791e+00 -1.452480791e+00 2.537869699e-01 2.537869699e-01 -1.655041662e+00 -1.655041662e+00 1.149288652e+00 1.149288652e+00 2.08 -1.647097479e+00 -1.647097479e+00 -2.162081670e-01 -2.162081670e-01 -1.819275952e+00 -1.819275952e+00 6.974895580e-01 6.974895580e-01 2.10 -1.816464070e+00 -1.816464070e+00 -6.533715447e-01 -6.533715447e-01 -1.970981815e+00 -1.970981815e+00 2.805358111e-01 2.805358111e-01 2.12 -1.961045850e+00 -1.961045850e+00 -1.056713401e+00 -1.056713401e+00 -2.109090732e+00 -2.109090732e+00 -1.073501594e-01 -1.073501594e-01 2.14 -2.081313171e+00 -2.081313171e+00 -1.425126302e+00 -1.425126302e+00 -2.231605558e+00 -2.231605558e+00 -4.726272382e-01 -4.726272382e-01 2.16 -2.181399365e+00 -2.181399365e+00 -1.757758566e+00 -1.757758566e+00 -2.339012560e+00 -2.339012560e+00 -8.218289927e-01 -8.218289927e-01 2.18 -2.272883277e+00 -2.272883277e+00 -2.053090109e+00 -2.053090109e+00 -2.431719604e+00 -2.431719604e+00 -1.150640433e+00 -1.150640433e+00 2.20 -2.367902796e+00 -2.367902796e+00 -2.312868890e+00 -2.312868890e+00 -2.511371925e+00 -2.511371925e+00 -1.453286317e+00 -1.453286317e+00 2.22 -2.478600657e+00 -2.478600657e+00 -2.539762824e+00 -2.539762824e+00 -2.579345121e+00 -2.579345121e+00 -1.730232901e+00 -1.730232901e+00 2.24 -2.602854573e+00 -2.602854573e+00 -2.737327944e+00 -2.737327944e+00 -2.635667573e+00 -2.635667573e+00 -1.984167856e+00 -1.984167856e+00 2.26 -2.717036592e+00 -2.717036592e+00 -2.908390275e+00 -2.908390275e+00 -2.680892010e+00 -2.680892010e+00 -2.218327299e+00 -2.218327299e+00 2.28 -2.820423134e+00 -2.820423134e+00 -3.055619503e+00 -3.055619503e+00 -2.716429058e+00 -2.716429058e+00 -2.435898736e+00 -2.435898736e+00 2.30 -2.912244921e+00 -2.912244921e+00 -3.181607360e+00 -3.181607360e+00 -2.743901704e+00 -2.743901704e+00 -2.640025981e+00 -2.640025981e+00 2.32 -2.992765519e+00 -2.992765519e+00 -3.288837523e+00 -3.288837523e+00 -2.764581003e+00 -2.764581003e+00 -2.824655546e+00 -2.824655546e+00 2.34 -3.062396350e+00 -3.062396350e+00 -3.379578584e+00 -3.379578584e+00 -2.776995331e+00 -2.776995331e+00 -2.986284001e+00 -2.986284001e+00 2.36 -3.121479534e+00 -3.121479534e+00 -3.454984414e+00 -3.454984414e+00 -2.778622758e+00 -2.778622758e+00 -3.126070783e+00 -3.126070783e+00 2.38 -3.169491306e+00 -3.169491306e+00 -3.515715408e+00 -3.515715408e+00 -2.769273152e+00 -2.769273152e+00 -3.245678795e+00 -3.245678795e+00 2.40 -3.205411727e+00 -3.205411727e+00 -3.562390222e+00 -3.562390222e+00 -2.751255808e+00 -2.751255808e+00 -3.347038401e+00 -3.347038401e+00 2.42 -3.230335926e+00 -3.230335926e+00 -3.595500776e+00 -3.595500776e+00 -2.726519437e+00 -2.726519437e+00 -3.431554583e+00 -3.431554583e+00 2.44 -3.245768909e+00 -3.245768909e+00 -3.614963689e+00 -3.614963689e+00 -2.695053074e+00 -2.695053074e+00 -3.501101345e+00 -3.501101345e+00 2.46 -3.253376745e+00 -3.253376745e+00 -3.621241695e+00 -3.621241695e+00 -2.657576016e+00 -2.657576016e+00 -3.557557247e+00 -3.557557247e+00 2.48 -3.254927391e+00 -3.254927391e+00 -3.614904968e+00 -3.614904968e+00 -2.614965334e+00 -2.614965334e+00 -3.602749264e+00 -3.602749264e+00 2.50 -3.251776220e+00 -3.251776220e+00 -3.596605161e+00 -3.596605161e+00 -2.567908526e+00 -2.567908526e+00 -3.638457311e+00 -3.638457311e+00 2.52 -3.244120271e+00 -3.244120271e+00 -3.568705411e+00 -3.568705411e+00 -2.518138956e+00 -2.518138956e+00 -3.665834870e+00 -3.665834870e+00 2.54 -3.232885755e+00 -3.232885755e+00 -3.536789875e+00 -3.536789875e+00 -2.469271120e+00 -2.469271120e+00 -3.686093772e+00 -3.686093772e+00 2.56 -3.219157373e+00 -3.219157373e+00 -3.508253134e+00 -3.508253134e+00 -2.424838987e+00 -2.424838987e+00 -3.698377534e+00 -3.698377534e+00 2.58 -3.203879164e+00 -3.203879164e+00 -3.490556924e+00 -3.490556924e+00 -2.388366472e+00 -2.388366472e+00 -3.702210650e+00 -3.702210650e+00 2.60 -3.187136541e+00 -3.187136541e+00 -3.490790693e+00 -3.490790693e+00 -2.363499550e+00 -2.363499550e+00 -3.697887228e+00 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