# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Schopf-D-Brommer-P-Frigan-B-Trebin-H-R--Al-Mn-Pd # implementation = 2012--Schopf-D--Al-Mn-Pd--LAMMPS--ipr1 # composition = AlPd # 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 nan nan nan nan 0.90 nan nan nan nan nan nan nan nan 0.92 nan nan nan nan -2.082554507e+03 -2.082554507e+03 nan nan 0.94 nan nan nan nan -1.872798044e+03 -1.872798044e+03 nan nan 0.96 nan nan nan nan -1.685309982e+03 -1.685309982e+03 nan nan 0.98 nan nan nan nan -1.517583432e+03 -1.517583432e+03 nan nan 1.00 nan nan nan nan -1.367542208e+03 -1.367542208e+03 nan nan 1.02 nan nan nan nan -1.233089456e+03 -1.233089456e+03 nan nan 1.04 nan nan nan nan -1.112184474e+03 -1.112184474e+03 nan nan 1.06 -2.039393046e+03 -2.039393046e+03 nan nan -1.003214968e+03 -1.003214968e+03 nan nan 1.08 -1.845055335e+03 -1.845055335e+03 nan nan -9.052875054e+02 -9.052875054e+02 nan nan 1.10 -1.666995422e+03 -1.666995422e+03 nan nan -8.175189578e+02 -8.175189578e+02 nan nan 1.12 -1.503649681e+03 -1.503649681e+03 nan nan -7.390059503e+02 -7.390059503e+02 nan nan 1.14 -1.353693544e+03 -1.353693544e+03 nan nan -6.688393294e+02 -6.688393294e+02 nan nan 1.16 -1.216007092e+03 -1.216007092e+03 nan nan -6.061017242e+02 -6.061017242e+02 nan nan 1.18 -1.089884165e+03 -1.089884165e+03 -1.843015792e+03 -1.843015792e+03 -5.498659599e+02 -5.498659599e+02 -2.055552048e+03 -2.055552048e+03 1.20 -9.747366100e+02 -9.747366100e+02 -1.680795072e+03 -1.680795072e+03 -4.992040005e+02 -4.992040005e+02 -1.886287181e+03 -1.886287181e+03 1.22 -8.699428055e+02 -8.699428055e+02 -1.530039510e+03 -1.530039510e+03 -4.534396753e+02 -4.534396753e+02 -1.728725845e+03 -1.728725845e+03 1.24 -7.748629674e+02 -7.748629674e+02 -1.390136226e+03 -1.390136226e+03 -4.121413283e+02 -4.121413283e+02 -1.582134939e+03 -1.582134939e+03 1.26 -6.888595223e+02 -6.888595223e+02 -1.260453905e+03 -1.260453905e+03 -3.748677721e+02 -3.748677721e+02 -1.445764539e+03 -1.445764539e+03 1.28 -6.112957051e+02 -6.112957051e+02 -1.140354439e+03 -1.140354439e+03 -3.411734238e+02 -3.411734238e+02 -1.318852444e+03 -1.318852444e+03 1.30 -5.415288672e+02 -5.415288672e+02 -1.029195543e+03 -1.029195543e+03 -3.106106696e+02 -3.106106696e+02 -1.200625112e+03 -1.200625112e+03 1.32 -4.789090986e+02 -4.789090986e+02 -9.263238795e+02 -9.263238795e+02 -2.827262075e+02 -2.827262075e+02 -1.090416340e+03 -1.090416340e+03 1.34 -4.227835963e+02 -4.227835963e+02 -8.310810312e+02 -8.310810312e+02 -2.570629501e+02 -2.570629501e+02 -9.877790950e+02 -9.877790950e+02 1.36 -3.724987655e+02 -3.724987655e+02 -7.428080073e+02 -7.428080073e+02 -2.331344094e+02 -2.331344094e+02 -8.923586997e+02 -8.923586997e+02 1.38 -3.273977832e+02 -3.273977832e+02 -6.609825848e+02 -6.609825848e+02 -2.106174996e+02 -2.106174996e+02 -8.038290138e+02 -8.038290138e+02 1.40 -2.869330865e+02 -2.869330865e+02 -5.853674031e+02 -5.853674031e+02 -1.895173735e+02 -1.895173735e+02 -7.218547199e+02 -7.218547199e+02 1.42 -2.507635849e+02 -2.507635849e+02 -5.157342697e+02 -5.157342697e+02 -1.698102117e+02 -1.698102117e+02 -6.460904746e+02 -6.460904746e+02 1.44 -2.185482324e+02 -2.185482324e+02 -4.518469973e+02 -4.518469973e+02 -1.514659280e+02 -1.514659280e+02 -5.761832012e+02 -5.761832012e+02 1.46 -1.899462877e+02 -1.899462877e+02 -3.934579839e+02 -3.934579839e+02 -1.344471255e+02 -1.344471255e+02 -5.117969967e+02 -5.117969967e+02 1.48 -1.646225365e+02 -1.646225365e+02 -3.403096241e+02 -3.403096241e+02 -1.187098355e+02 -1.187098355e+02 -4.526183156e+02 -4.526183156e+02 1.50 -1.422000126e+02 -1.422000126e+02 -2.921415793e+02 -2.921415793e+02 -1.042081839e+02 -1.042081839e+02 -3.983325313e+02 -3.983325313e+02 1.52 -1.223585602e+02 -1.223585602e+02 -2.486983641e+02 -2.486983641e+02 -9.089982126e+01 -9.089982126e+01 -3.486269015e+02 -3.486269015e+02 1.54 -1.047665451e+02 -1.047665451e+02 -2.097281422e+02 -2.097281422e+02 -7.874616210e+01 -7.874616210e+01 -3.032476571e+02 -3.032476571e+02 1.56 -8.907505840e+01 -8.907505840e+01 -1.749750188e+02 -1.749750188e+02 -6.770716645e+01 -6.770716645e+01 -2.619827996e+02 -2.619827996e+02 1.58 -7.494983051e+01 -7.494983051e+01 -1.441755983e+02 -1.441755983e+02 -5.773577498e+01 -5.773577498e+01 -2.246174632e+02 -2.246174632e+02 1.60 -6.224766800e+01 -6.224766800e+01 -1.170153030e+02 -1.170153030e+02 -4.877850662e+01 -4.877850662e+01 -1.909357202e+02 -1.909357202e+02 1.62 -5.091033643e+01 -5.091033643e+01 -9.327027998e+01 -9.327027998e+01 -4.078174555e+01 -4.078174555e+01 -1.607133342e+02 -1.607133342e+02 1.64 -4.087697141e+01 -4.087697141e+01 -7.268196828e+01 -7.268196828e+01 -3.369497273e+01 -3.369497273e+01 -1.337037190e+02 -1.337037190e+02 1.66 -3.208414531e+01 -3.208414531e+01 -5.499727163e+01 -5.499727163e+01 -2.746891704e+01 -2.746891704e+01 -1.097501570e+02 -1.097501570e+02 1.68 -2.446459375e+01 -2.446459375e+01 -3.994336266e+01 -3.994336266e+01 -2.205327606e+01 -2.205327606e+01 -8.869501371e+01 -8.869501371e+01 1.70 -1.794716542e+01 -1.794716542e+01 -2.724194725e+01 -2.724194725e+01 -1.739557026e+01 -1.739557026e+01 -7.033171091e+01 -7.033171091e+01 1.72 -1.245743682e+01 -1.245743682e+01 -1.669310755e+01 -1.669310755e+01 -1.344114349e+01 -1.344114349e+01 -5.447398873e+01 -5.447398873e+01 1.74 -7.919380683e+00 -7.919380683e+00 -8.116516264e+00 -8.116516264e+00 -1.013471497e+01 -1.013471497e+01 -4.093600938e+01 -4.093600938e+01 1.76 -4.257117715e+00 -4.257117715e+00 -1.331935965e+00 -1.331935965e+00 -7.422098999e+00 -7.422098999e+00 -2.952998014e+01 -2.952998014e+01 1.78 -1.395696463e+00 -1.395696463e+00 3.839705874e+00 3.839705874e+00 -5.251071057e+00 -5.251071057e+00 -2.006882186e+01 -2.006882186e+01 1.80 7.404516675e-01 7.404516675e-01 7.577107729e+00 7.577107729e+00 -3.571166972e+00 -3.571166972e+00 -1.236745936e+01 -1.236745936e+01 1.82 2.229809114e+00 2.229809114e+00 1.005940803e+01 1.005940803e+01 -2.333536016e+00 -2.333536016e+00 -6.242045533e+00 -6.242045533e+00 1.84 3.153263408e+00 3.153263408e+00 1.146671289e+01 1.146671289e+01 -1.489551259e+00 -1.489551259e+00 -1.508925906e+00 -1.508925906e+00 1.86 3.591779643e+00 3.591779643e+00 1.198088779e+01 1.198088779e+01 -9.874232836e-01 -9.874232836e-01 2.015705736e+00 2.015705736e+00 1.88 3.625369692e+00 3.625369692e+00 1.178603164e+01 1.178603164e+01 -7.712491535e-01 -7.712491535e-01 4.516150716e+00 4.516150716e+00 1.90 3.333712202e+00 3.333712202e+00 1.106746561e+01 1.106746561e+01 -7.830846929e-01 -7.830846929e-01 6.161256939e+00 6.161256939e+00 1.92 2.797139225e+00 2.797139225e+00 1.000996072e+01 1.000996072e+01 -9.654080441e-01 -9.654080441e-01 7.092202643e+00 7.092202643e+00 1.94 2.097251465e+00 2.097251465e+00 8.776550980e+00 8.776550980e+00 -1.262414853e+00 -1.262414853e+00 7.452908173e+00 7.452908173e+00 1.96 1.317190228e+00 1.317190228e+00 7.471620765e+00 7.471620765e+00 -1.619946075e+00 -1.619946075e+00 7.387087432e+00 7.387087432e+00 1.98 5.410188323e-01 5.410188323e-01 6.196900747e+00 6.196900747e+00 -1.984725919e+00 -1.984725919e+00 7.038452428e+00 7.038452428e+00 2.00 -1.601072804e-01 -1.601072804e-01 5.038016068e+00 5.038016068e+00 -2.312294373e+00 -2.312294373e+00 6.533846472e+00 6.533846472e+00 2.02 -7.841505272e-01 -7.841505272e-01 3.990755126e+00 3.990755126e+00 -2.604018901e+00 -2.604018901e+00 5.909469499e+00 5.909469499e+00 2.04 -1.338253626e+00 -1.338253626e+00 3.040587587e+00 3.040587587e+00 -2.867104174e+00 -2.867104174e+00 5.190743670e+00 5.190743670e+00 2.06 -1.829451657e+00 -1.829451657e+00 2.175156109e+00 2.175156109e+00 -3.107474372e+00 -3.107474372e+00 4.404682813e+00 4.404682813e+00 2.08 -2.264854623e+00 -2.264854623e+00 1.384706282e+00 1.384706282e+00 -3.328690462e+00 -3.328690462e+00 3.580203466e+00 3.580203466e+00 2.10 -2.652035198e+00 -2.652035198e+00 6.614307383e-01 6.614307383e-01 -3.532296663e+00 -3.532296663e+00 2.747722499e+00 2.747722499e+00 2.12 -2.997916462e+00 -2.997916462e+00 -8.282270490e-04 -8.282270489e-04 -3.718745317e+00 -3.718745317e+00 1.938606592e+00 1.938606592e+00 2.14 -3.307198765e+00 -3.307198765e+00 -6.068632046e-01 -6.068632046e-01 -3.888137769e+00 -3.888137769e+00 1.184166123e+00 1.184166123e+00 2.16 -3.581908724e+00 -3.581908724e+00 -1.160355440e+00 -1.160355440e+00 -4.040490632e+00 -4.040490632e+00 5.007974518e-01 5.007974518e-01 2.18 -3.822593169e+00 -3.822593169e+00 -1.664218408e+00 -1.664218408e+00 -4.175753049e+00 -4.175753049e+00 -1.195056096e-01 -1.195056096e-01 2.20 -4.030013152e+00 -4.030013152e+00 -2.121172880e+00 -2.121172880e+00 -4.293914289e+00 -4.293914289e+00 -6.826123037e-01 -6.826123037e-01 2.22 -4.206189930e+00 -4.206189930e+00 -2.534299226e+00 -2.534299226e+00 -4.395245271e+00 -4.395245271e+00 -1.193901405e+00 -1.193901405e+00 2.24 -4.354266316e+00 -4.354266316e+00 -2.907035257e+00 -2.907035257e+00 -4.480209707e+00 -4.480209707e+00 -1.658311823e+00 -1.658311823e+00 2.26 -4.477612557e+00 -4.477612557e+00 -3.242762800e+00 -3.242762800e+00 -4.549272287e+00 -4.549272287e+00 -2.080681686e+00 -2.080681686e+00 2.28 -4.579350070e+00 -4.579350070e+00 -3.544525892e+00 -3.544525892e+00 -4.602992575e+00 -4.602992575e+00 -2.465661715e+00 -2.465661715e+00 2.30 -4.662414494e+00 -4.662414494e+00 -3.815200180e+00 -3.815200180e+00 -4.642552210e+00 -4.642552210e+00 -2.817308536e+00 -2.817308536e+00 2.32 -4.729917225e+00 -4.729917225e+00 -4.057857649e+00 -4.057857649e+00 -4.670443589e+00 -4.670443589e+00 -3.138642424e+00 -3.138642424e+00 2.34 -4.785226575e+00 -4.785226575e+00 -4.275943625e+00 -4.275943625e+00 -4.690589891e+00 -4.690589891e+00 -3.431594349e+00 -3.431594349e+00 2.36 -4.831681593e+00 -4.831681593e+00 -4.472882617e+00 -4.472882617e+00 -4.707404190e+00 -4.707404190e+00 -3.697233646e+00 -3.697233646e+00 2.38 -4.871923868e+00 -4.871923868e+00 -4.651309720e+00 -4.651309720e+00 -4.724013739e+00 -4.724013739e+00 -3.936285278e+00 -3.936285278e+00 2.40 -4.907460113e+00 -4.907460113e+00 -4.812469113e+00 -4.812469113e+00 -4.741135420e+00 -4.741135420e+00 -4.149578736e+00 -4.149578736e+00 2.42 -4.938750079e+00 -4.938750079e+00 -4.956387437e+00 -4.956387437e+00 -4.757507426e+00 -4.757507426e+00 -4.338452426e+00 -4.338452426e+00 2.44 -4.965758449e+00 -4.965758449e+00 -5.082536690e+00 -5.082536690e+00 -4.771222261e+00 -4.771222261e+00 -4.504924522e+00 -4.504924522e+00 2.46 -4.988345454e+00 -4.988345454e+00 -5.190454641e+00 -5.190454641e+00 -4.780777277e+00 -4.780777277e+00 -4.651559473e+00 -4.651559473e+00 2.48 -5.006464834e+00 -5.006464834e+00 -5.280023406e+00 -5.280023406e+00 -4.785418541e+00 -4.785418541e+00 -4.780916179e+00 -4.780916179e+00 2.50 -5.020124816e+00 -5.020124816e+00 -5.351578197e+00 -5.351578197e+00 -4.784993875e+00 -4.784993875e+00 -4.894996694e+00 -4.894996694e+00 2.52 -5.029235604e+00 -5.029235604e+00 -5.405874258e+00 -5.405874258e+00 -4.779471774e+00 -4.779471774e+00 -4.994950262e+00 -4.994950262e+00 2.54 -5.033538505e+00 -5.033538505e+00 -5.444230711e+00 -5.444230711e+00 -4.768726796e+00 -4.768726796e+00 -5.081270214e+00 -5.081270214e+00 2.56 -5.032642181e+00 -5.032642181e+00 -5.468621997e+00 -5.468621997e+00 -4.752543385e+00 -4.752543385e+00 -5.154245743e+00 -5.154245743e+00 2.58 -5.026061923e+00 -5.026061923e+00 -5.481333586e+00 -5.481333586e+00 -4.730674166e+00 -4.730674166e+00 -5.214215819e+00 -5.214215819e+00 2.60 -5.013287486e+00 -5.013287486e+00 -5.484387365e+00 -5.484387365e+00 -4.702952316e+00 -4.702952316e+00 -5.261713438e+00 -5.261713438e+00 2.62 -4.993958598e+00 -4.993958598e+00 -5.478985632e+00 -5.478985632e+00 -4.669419080e+00 -4.669419080e+00 -5.297488903e+00 -5.297488903e+00 2.64 -4.968086608e+00 -4.968086608e+00 -5.465598181e+00 -5.465598181e+00 -4.630373727e+00 -4.630373727e+00 -5.322513530e+00 -5.322513530e+00 2.66 -4.936389163e+00 -4.936389163e+00 -5.444354808e+00 -5.444354808e+00 -4.586289715e+00 -4.586289715e+00 -5.337905359e+00 -5.337905359e+00 2.68 -4.900546608e+00 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