# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Dickel-D-E-Baskes-M-I-Aslam-I-Barrett-C-D--Mg-Al-Zn # implementation = 2018--Dickel-D-E--Mg-Al-Zn--LAMMPS--ipr1 # composition = MgZn # 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 2.592989247e+02 2.592989247e+02 nan nan 0.90 nan nan nan nan 2.386205765e+02 2.386205765e+02 nan nan 0.92 nan nan nan nan 2.198120103e+02 2.198120103e+02 nan nan 0.94 nan nan nan nan 2.026816572e+02 2.026816572e+02 nan nan 0.96 nan nan nan nan 1.870601645e+02 1.870601645e+02 nan nan 0.98 nan nan nan nan 1.728296365e+02 1.728296365e+02 nan nan 1.00 nan nan nan nan 1.599325688e+02 1.599325688e+02 nan nan 1.02 nan nan nan nan 1.481230772e+02 1.481230772e+02 nan nan 1.04 2.433411222e+02 2.433411222e+02 nan nan 1.372326668e+02 1.372326668e+02 nan nan 1.06 2.250642845e+02 2.250642845e+02 nan nan 1.271580356e+02 1.271580356e+02 nan nan 1.08 2.083346666e+02 2.083346666e+02 nan nan 1.178313596e+02 1.178313596e+02 nan nan 1.10 1.930057645e+02 1.930057645e+02 nan nan 1.092026368e+02 1.092026368e+02 nan nan 1.12 1.789470438e+02 1.789470438e+02 2.836366488e+02 2.836366488e+02 1.012297321e+02 1.012297321e+02 nan nan 1.14 1.663407287e+02 1.663407287e+02 2.633808630e+02 2.633808630e+02 9.387321181e+01 9.387321181e+01 2.785239688e+02 2.785239688e+02 1.16 1.549727010e+02 1.549727010e+02 2.447495176e+02 2.447495176e+02 8.709405845e+01 8.709405845e+01 2.589557868e+02 2.589557868e+02 1.18 1.444332247e+02 1.444332247e+02 2.275980491e+02 2.275980491e+02 8.085302631e+01 8.085302631e+01 2.409575944e+02 2.409575944e+02 1.20 1.345108563e+02 1.345108563e+02 2.117960881e+02 2.117960881e+02 7.511084911e+01 7.511084911e+01 2.244171730e+02 2.244171730e+02 1.22 1.251109847e+02 1.251109847e+02 1.972259207e+02 1.972259207e+02 6.982881034e+01 6.982881034e+01 2.091563339e+02 2.091563339e+02 1.24 1.162028379e+02 1.162028379e+02 1.837811365e+02 1.837811365e+02 6.496938745e+01 6.496938745e+01 1.950374171e+02 1.950374171e+02 1.26 1.077861164e+02 1.077861164e+02 1.713654345e+02 1.713654345e+02 6.049681505e+01 6.049681505e+01 1.819528455e+02 1.819528455e+02 1.28 9.987091708e+01 9.987091708e+01 1.598915720e+02 1.598915720e+02 5.637750035e+01 5.637750035e+01 1.698152777e+02 1.698152777e+02 1.30 9.246647607e+01 9.246647607e+01 1.492854821e+02 1.492854821e+02 5.258027797e+01 5.258027797e+01 1.585509896e+02 1.585509896e+02 1.32 8.557562035e+01 8.557562035e+01 1.394848829e+02 1.394848829e+02 4.907652052e+01 4.907652052e+01 1.480955141e+02 1.480955141e+02 1.34 7.919278434e+01 7.919278434e+01 1.304205430e+02 1.304205430e+02 4.584013429e+01 4.584013429e+01 1.383908346e+02 1.383908346e+02 1.36 7.330413035e+01 7.330413035e+01 1.220288870e+02 1.220288870e+02 4.284747165e+01 4.284747165e+01 1.293836341e+02 1.293836341e+02 1.38 6.788879445e+01 6.788879445e+01 1.142937872e+02 1.142937872e+02 4.007718871e+01 4.007718871e+01 1.210242448e+02 1.210242448e+02 1.40 6.292061568e+01 6.292061568e+01 1.073507455e+02 1.073507455e+02 3.751007151e+01 3.751007151e+01 1.132660508e+02 1.132660508e+02 1.42 5.836994469e+01 5.836994469e+01 1.009882363e+02 1.009882363e+02 3.512884814e+01 3.512884814e+01 1.060651739e+02 1.060651739e+02 1.44 5.420551271e+01 5.420551271e+01 9.502992488e+01 9.502992488e+01 3.291814258e+01 3.291814258e+01 9.938234832e+01 9.938234832e+01 1.46 5.030311260e+01 5.030311260e+01 8.925021725e+01 8.925021725e+01 3.080249045e+01 3.080249045e+01 9.306456077e+01 9.306456077e+01 1.48 4.652670452e+01 4.652670452e+01 8.345543468e+01 8.345543468e+01 2.869951820e+01 2.869951820e+01 8.693450501e+01 8.693450501e+01 1.50 4.291316909e+01 4.291316909e+01 7.771093113e+01 7.771093113e+01 2.664239076e+01 2.664239076e+01 8.104447161e+01 8.104447161e+01 1.52 3.948681262e+01 3.948681262e+01 7.208047514e+01 7.208047514e+01 2.465563315e+01 2.465563315e+01 7.543009799e+01 7.543009799e+01 1.54 3.626057917e+01 3.626057917e+01 6.661893106e+01 6.661893106e+01 2.275563737e+01 2.275563737e+01 7.016470182e+01 7.016470182e+01 1.56 3.323924529e+01 3.323924529e+01 6.137076053e+01 6.137076053e+01 2.095261883e+01 2.095261883e+01 6.532679740e+01 6.532679740e+01 1.58 3.042184307e+01 3.042184307e+01 5.636976579e+01 5.636976579e+01 1.925215004e+01 1.925215004e+01 6.081971345e+01 6.081971345e+01 1.60 2.780348009e+01 2.780348009e+01 5.163962182e+01 5.163962182e+01 1.765635756e+01 1.765635756e+01 5.657546848e+01 5.657546848e+01 1.62 2.537669210e+01 2.537669210e+01 4.719487718e+01 4.719487718e+01 1.616485163e+01 1.616485163e+01 5.255250354e+01 5.255250354e+01 1.64 2.313243632e+01 2.313243632e+01 4.304219317e+01 4.304219317e+01 1.477544404e+01 1.477544404e+01 4.872701738e+01 4.872701738e+01 1.66 2.106081053e+01 2.106081053e+01 3.918166877e+01 3.918166877e+01 1.348469878e+01 1.348469878e+01 4.508665969e+01 4.508665969e+01 1.68 1.915156427e+01 1.915156427e+01 3.560814259e+01 3.560814259e+01 1.228835134e+01 1.228835134e+01 4.162601788e+01 4.162601788e+01 1.70 1.739445161e+01 1.739445161e+01 3.231240745e+01 3.231240745e+01 1.118162488e+01 1.118162488e+01 3.834345654e+01 3.834345654e+01 1.72 1.577939769e+01 1.577939769e+01 2.928229492e+01 2.928229492e+01 1.015946605e+01 1.015946605e+01 3.523896707e+01 3.523896707e+01 1.74 1.429653546e+01 1.429653546e+01 2.650361256e+01 2.650361256e+01 9.216718535e+00 9.216718535e+00 3.231276322e+01 3.231276322e+01 1.76 1.293631764e+01 1.293631764e+01 2.396092684e+01 2.396092684e+01 8.348248428e+00 8.348248428e+00 2.956442016e+01 2.956442016e+01 1.78 1.168961152e+01 1.168961152e+01 2.163819869e+01 2.163819869e+01 7.549032794e+00 7.549032794e+00 2.699239873e+01 2.699239873e+01 1.80 1.054775707e+01 1.054775707e+01 1.951928253e+01 1.951928253e+01 6.814220224e+00 6.814220224e+00 2.459382706e+01 2.459382706e+01 1.82 9.502597757e+00 9.502597757e+00 1.758830542e+01 1.758830542e+01 6.139170288e+00 6.139170288e+00 2.236448050e+01 2.236448050e+01 1.84 8.546491534e+00 8.546491534e+00 1.582994334e+01 1.582994334e+01 5.519477280e+00 5.519477280e+00 2.029889261e+01 2.029889261e+01 1.86 7.672307797e+00 7.672307797e+00 1.422961237e+01 1.422961237e+01 4.950982414e+00 4.950982414e+00 1.839053652e+01 1.839053652e+01 1.88 6.873414558e+00 6.873414558e+00 1.277359109e+01 1.277359109e+01 4.429777662e+00 4.429777662e+00 1.663204057e+01 1.663204057e+01 1.90 6.143659184e+00 6.143659184e+00 1.144908879e+01 1.144908879e+01 3.952203690e+00 3.952203690e+00 1.501541316e+01 1.501541316e+01 1.92 5.477345129e+00 5.477345129e+00 1.024427258e+01 1.024427258e+01 3.514843724e+00 3.514843724e+00 1.353225961e+01 1.353225961e+01 1.94 4.869206458e+00 4.869206458e+00 9.148263433e+00 9.148263433e+00 3.114514729e+00 3.114514729e+00 1.217398000e+01 1.217398000e+01 1.96 4.314381443e+00 4.314381443e+00 8.151110562e+00 8.151110562e+00 2.748256925e+00 2.748256925e+00 1.093194182e+01 1.093194182e+01 1.98 3.808386163e+00 3.808386163e+00 7.243750434e+00 7.243750434e+00 2.413322377e+00 2.413322377e+00 9.797624607e+00 9.797624607e+00 2.00 3.347088709e+00 3.347088709e+00 6.417956388e+00 6.417956388e+00 2.107163197e+00 2.107163197e+00 8.762736559e+00 8.762736559e+00 2.02 2.926684413e+00 2.926684413e+00 5.666282544e+00 5.666282544e+00 1.827419725e+00 1.827419725e+00 7.819304398e+00 7.819304398e+00 2.04 2.543672332e+00 2.543672332e+00 4.982005496e+00 4.982005496e+00 1.571908936e+00 1.571908936e+00 6.959739244e+00 6.959739244e+00 2.06 2.194833122e+00 2.194833122e+00 4.359065664e+00 4.359065664e+00 1.338613243e+00 1.338613243e+00 6.176881494e+00 6.176881494e+00 2.08 1.877208345e+00 1.877208345e+00 3.792008891e+00 3.792008891e+00 1.125669791e+00 1.125669791e+00 5.464028012e+00 5.464028012e+00 2.10 1.588081201e+00 1.588081201e+00 3.275901765e+00 3.275901765e+00 9.313602890e-01 9.313602890e-01 4.814944798e+00 4.814944798e+00 2.12 1.324958628e+00 1.324958628e+00 2.806236566e+00 2.806236566e+00 7.541014074e-01 7.541014074e-01 4.223868079e+00 4.223868079e+00 2.14 1.085554712e+00 1.085554712e+00 2.378889250e+00 2.378889250e+00 5.924357313e-01 5.924357313e-01 3.685496429e+00 3.685496429e+00 2.16 8.677753141e-01 8.677753141e-01 1.990090048e+00 1.990090048e+00 4.450232591e-01 4.450232591e-01 3.194976171e+00 3.194976171e+00 2.18 6.697038310e-01 6.697038310e-01 1.636396326e+00 1.636396326e+00 3.106334190e-01 3.106334190e-01 2.747881959e+00 2.747881959e+00 2.20 4.895879981e-01 4.895879981e-01 1.314667570e+00 1.314667570e+00 1.881375763e-01 1.881375763e-01 2.340194094e+00 2.340194094e+00 2.22 3.258276528e-01 3.258276528e-01 1.022042215e+00 1.022042215e+00 7.650200042e-02 7.650200042e-02 1.968273825e+00 1.968273825e+00 2.24 1.769633758e-01 1.769633758e-01 7.559162291e-01 7.559162291e-01 -2.521873693e-02 -2.521873693e-02 1.628837619e+00 1.628837619e+00 2.26 4.166593784e-02 4.166593784e-02 5.139232179e-01 5.139232179e-01 -1.178879633e-01 -1.178879633e-01 1.318931175e+00 1.318931175e+00 2.28 -8.127351435e-02 -8.127351435e-02 2.939159756e-01 2.939159756e-01 -2.022927314e-01 -2.022927314e-01 1.035903723e+00 1.035903723e+00 2.30 -1.929525947e-01 -1.929525947e-01 9.394835133e-02 9.394835132e-02 -2.791492953e-01 -2.791492953e-01 7.773830643e-01 7.773830643e-01 2.32 -2.943661893e-01 -2.943661893e-01 -8.774360145e-02 -8.774360145e-02 -3.491082585e-01 -3.491082585e-01 5.412490080e-01 5.412490080e-01 2.34 -3.864143920e-01 -3.864143920e-01 -2.527573594e-01 -2.527573594e-01 -4.127594145e-01 -4.127594145e-01 3.255908846e-01 3.255908846e-01 2.36 -4.699099062e-01 -4.699099062e-01 -4.025375850e-01 -4.025375850e-01 -4.706362980e-01 -4.706362980e-01 1.286745175e-01 1.286745175e-01 2.38 -5.455849524e-01 -5.455849524e-01 -5.383887684e-01 -5.383887684e-01 -5.232204632e-01 -5.232204632e-01 -5.107267428e-02 -5.107267428e-02 2.40 -6.140977160e-01 -6.140977160e-01 -6.614869185e-01 -6.614869185e-01 -5.709455051e-01 -5.709455051e-01 -2.150744398e-01 -2.150744398e-01 2.42 -6.760383661e-01 -6.760383661e-01 -7.728904031e-01 -7.728904031e-01 -6.142008379e-01 -6.142008379e-01 -3.646175482e-01 -3.646175482e-01 2.44 -7.319346759e-01 -7.319346759e-01 -8.735499797e-01 -8.735499797e-01 -6.533352422e-01 -6.533352422e-01 -5.008628026e-01 -5.008628026e-01 2.46 -7.822572692e-01 -7.822572692e-01 -9.643180994e-01 -9.643180994e-01 -6.886601971e-01 -6.886601971e-01 -6.248552872e-01 -6.248552872e-01 2.48 -8.274245209e-01 -8.274245209e-01 -1.045957520e+00 -1.045957520e+00 -7.204530052e-01 -7.204530052e-01 -7.375339079e-01 -7.375339079e-01 2.50 -8.678071315e-01 -8.678071315e-01 -1.119149298e+00 -1.119149298e+00 -7.489597257e-01 -7.489597257e-01 -8.397402816e-01 -8.397402816e-01 2.52 -9.037325288e-01 -9.037325288e-01 -1.184500360e+00 -1.184500360e+00 -7.743980102e-01 -7.743980102e-01 -9.322271945e-01 -9.322271945e-01 2.54 -9.354940545e-01 -9.354940545e-01 -1.242557302e+00 -1.242557302e+00 -7.969631457e-01 -7.969631457e-01 -1.015673290e+00 -1.015673290e+00 2.56 -9.633656641e-01 -9.633656641e-01 -1.293827383e+00 -1.293827383e+00 -8.168377865e-01 -8.168377865e-01 -1.090705779e+00 -1.090705779e+00 2.58 -9.876060274e-01 -9.876060274e-01 -1.338785260e+00 -1.338785260e+00 -8.341946324e-01 -8.341946324e-01 -1.157909662e+00 -1.157909662e+00 2.60 -1.008459358e+00 -1.008459358e+00 -1.377875236e+00 -1.377875236e+00 -8.491969360e-01 -8.491969360e-01 -1.217831083e+00 -1.217831083e+00 2.62 -1.026156179e+00 -1.026156179e+00 -1.411513312e+00 -1.411513312e+00 -8.619989755e-01 -8.619989755e-01 -1.270980074e+00 -1.270980074e+00 2.64 -1.040914044e+00 -1.040914044e+00 -1.440089086e+00 -1.440089086e+00 -8.727465053e-01 -8.727465053e-01 -1.317833087e+00 -1.317833087e+00 2.66 -1.052938217e+00 -1.052938217e+00 -1.463967505e+00 -1.463967505e+00 -8.815771862e-01 -8.815771862e-01 -1.358835326e+00 -1.358835326e+00 2.68 -1.062422321e+00 -1.062422321e+00 -1.483490483e+00 -1.483490483e+00 -8.886209961e-01 -8.886209961e-01 -1.394402908e+00 -1.394402908e+00 2.70 -1.069548941e+00 -1.069548941e+00 -1.498978406e+00 -1.498978406e+00 -8.940006230e-01 -8.940006230e-01 -1.424924851e+00 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-1.525079215e+00 2.86 -1.060391169e+00 -1.060391169e+00 -1.509975833e+00 -1.509975833e+00 -8.897309052e-01 -8.897309052e-01 -1.526538560e+00 -1.526538560e+00 2.88 -1.052958922e+00 -1.052958922e+00 -1.500628879e+00 -1.500628879e+00 -8.846283253e-01 -8.846283253e-01 -1.525497508e+00 -1.525497508e+00 2.90 -1.044501250e+00 -1.044501250e+00 -1.489528573e+00 -1.489528573e+00 -8.787649820e-01 -8.787649820e-01 -1.522156060e+00 -1.522156060e+00 2.92 -1.035111529e+00 -1.035111529e+00 -1.476831656e+00 -1.476831656e+00 -8.722058800e-01 -8.722058800e-01 -1.516701392e+00 -1.516701392e+00 2.94 -1.024877359e+00 -1.024877359e+00 -1.462684880e+00 -1.462684880e+00 -8.650124281e-01 -8.650124281e-01 -1.509308673e+00 -1.509308673e+00 2.96 -1.013880871e+00 -1.013880871e+00 -1.447225604e+00 -1.447225604e+00 -8.572425474e-01 -8.572425474e-01 -1.500141813e+00 -1.500141813e+00 2.98 -1.002199021e+00 -1.002199021e+00 -1.430582351e+00 -1.430582351e+00 -8.489507110e-01 -8.489507110e-01 -1.489354179e+00 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