# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Dong-W-P-Kim-H-K-Ko-W-S-et-al--Co-Al # implementation = 2012--Dong-W-P--Co-Al--LAMMPS--ipr1 # composition = AlCo # 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 1.789641947e+02 1.789641947e+02 nan nan 0.74 nan nan nan nan 1.683016980e+02 1.683016980e+02 nan nan 0.76 nan nan nan nan 1.582317748e+02 1.582317748e+02 nan nan 0.78 nan nan nan nan 1.487220645e+02 1.487220645e+02 nan nan 0.80 nan nan nan nan 1.397419960e+02 1.397419960e+02 nan nan 0.82 nan nan nan nan 1.312626845e+02 1.312626845e+02 nan nan 0.84 1.979642355e+02 1.979642355e+02 nan nan 1.232568358e+02 1.232568358e+02 nan nan 0.86 1.852099454e+02 1.852099454e+02 nan nan 1.156986545e+02 1.156986545e+02 nan nan 0.88 1.732150475e+02 1.732150475e+02 nan nan 1.085637599e+02 1.085637599e+02 nan nan 0.90 1.619357966e+02 1.619357966e+02 nan nan 1.018291050e+02 1.018291050e+02 nan nan 0.92 1.513309261e+02 1.513309261e+02 2.695778826e+02 2.695778826e+02 9.547290223e+01 9.547290223e+01 nan nan 0.94 1.413615093e+02 1.413615093e+02 2.529272456e+02 2.529272456e+02 8.947455182e+01 8.947455182e+01 3.212847804e+02 3.212847804e+02 0.96 1.319908279e+02 1.319908279e+02 2.372250722e+02 2.372250722e+02 8.381457582e+01 8.381457582e+01 3.023056266e+02 3.023056266e+02 0.98 1.231842481e+02 1.231842481e+02 2.224196388e+02 2.224196388e+02 7.847455526e+01 7.847455526e+01 2.843410416e+02 2.843410416e+02 1.00 1.149091035e+02 1.149091035e+02 2.084619612e+02 2.084619612e+02 7.343707124e+01 7.343707124e+01 2.673407996e+02 2.673407996e+02 1.02 1.071345846e+02 1.071345846e+02 1.953056530e+02 1.953056530e+02 6.868564944e+01 6.868564944e+01 2.512570884e+02 2.512570884e+02 1.04 9.983163444e+01 9.983163444e+01 1.829067909e+02 1.829067909e+02 6.420470785e+01 6.420470785e+01 2.360443749e+02 2.360443749e+02 1.06 9.297284976e+01 9.297284976e+01 1.712237868e+02 1.712237868e+02 5.997950750e+01 5.997950750e+01 2.216592806e+02 2.216592806e+02 1.08 8.653238819e+01 8.653238819e+01 1.602172665e+02 1.602172665e+02 5.599610609e+01 5.599610609e+01 2.080604664e+02 2.080604664e+02 1.10 8.048588024e+01 8.048588024e+01 1.498499548e+02 1.498499548e+02 5.224131420e+01 5.224131420e+01 1.952085266e+02 1.952085266e+02 1.12 7.481034634e+01 7.481034634e+01 1.400865660e+02 1.400865660e+02 4.870265411e+01 4.870265411e+01 1.830658906e+02 1.830658906e+02 1.14 6.948411846e+01 6.948411846e+01 1.308937006e+02 1.308937006e+02 4.536832082e+01 4.536832082e+01 1.715967328e+02 1.715967328e+02 1.16 6.448676621e+01 6.448676621e+01 1.222397463e+02 1.222397463e+02 4.222714544e+01 4.222714544e+01 1.607668883e+02 1.607668883e+02 1.18 5.979902695e+01 5.979902695e+01 1.140947855e+02 1.140947855e+02 3.926856048e+01 3.926856048e+01 1.505437751e+02 1.505437751e+02 1.20 5.540273986e+01 5.540273986e+01 1.064305059e+02 1.064305059e+02 3.648256728e+01 3.648256728e+01 1.408963218e+02 1.408963218e+02 1.22 5.128078377e+01 5.128078377e+01 9.922011696e+01 9.922011696e+01 3.385970506e+01 3.385970506e+01 1.317949003e+02 1.317949003e+02 1.24 4.741701835e+01 4.741701835e+01 9.243827016e+01 9.243827016e+01 3.139102187e+01 3.139102187e+01 1.232112616e+02 1.232112616e+02 1.26 4.379622865e+01 4.379622865e+01 8.606098311e+01 8.606098311e+01 2.906804707e+01 2.906804707e+01 1.151184773e+02 1.151184773e+02 1.28 4.040407280e+01 4.040407280e+01 8.006556796e+01 8.006556796e+01 2.688276536e+01 2.688276536e+01 1.074908827e+02 1.074908827e+02 1.30 3.722703254e+01 3.722703254e+01 7.443056333e+01 7.443056333e+01 2.482759222e+01 2.482759222e+01 1.003040240e+02 1.003040240e+02 1.32 3.425236661e+01 3.425236661e+01 6.913566973e+01 6.913566973e+01 2.289535077e+01 2.289535077e+01 9.353460728e+01 9.353460728e+01 1.34 3.146806674e+01 3.146806674e+01 6.416168830e+01 6.416168830e+01 2.107924983e+01 2.107924983e+01 8.716045087e+01 8.716045087e+01 1.36 2.886281604e+01 2.886281604e+01 5.949046277e+01 5.949046277e+01 1.937286321e+01 1.937286321e+01 8.116043863e+01 8.116043863e+01 1.38 2.642594986e+01 2.642594986e+01 5.510482435e+01 5.510482435e+01 1.777011018e+01 1.777011018e+01 7.551447594e+01 7.551447594e+01 1.40 2.414741869e+01 2.414741869e+01 5.098853953e+01 5.098853953e+01 1.626523689e+01 1.626523689e+01 7.020344707e+01 7.020344707e+01 1.42 2.201775333e+01 2.201775333e+01 4.712626050e+01 4.712626050e+01 1.485279896e+01 1.485279896e+01 6.520917416e+01 6.520917416e+01 1.44 2.002803183e+01 2.002803183e+01 4.350347822e+01 4.350347822e+01 1.352764486e+01 1.352764486e+01 6.051437765e+01 6.051437765e+01 1.46 1.816984843e+01 1.816984843e+01 4.010647788e+01 4.010647788e+01 1.228490029e+01 1.228490029e+01 5.610263808e+01 5.610263808e+01 1.48 1.643528419e+01 1.643528419e+01 3.692229665e+01 3.692229665e+01 1.111995339e+01 1.111995339e+01 5.195835916e+01 5.195835916e+01 1.50 1.481687926e+01 1.481687926e+01 3.393868369e+01 3.393868369e+01 1.002844073e+01 1.002844073e+01 4.806673208e+01 4.806673208e+01 1.52 1.330760680e+01 1.330760680e+01 3.114406217e+01 3.114406217e+01 9.006234011e+00 9.006234011e+00 4.441370093e+01 4.441370093e+01 1.54 1.190084821e+01 1.190084821e+01 2.852749332e+01 2.852749332e+01 8.049427611e+00 8.049427611e+00 4.098592938e+01 4.098592938e+01 1.56 1.059036996e+01 1.059036996e+01 2.607864232e+01 2.607864232e+01 7.154326663e+00 7.154326663e+00 3.777076834e+01 3.777076834e+01 1.58 9.370301535e+00 9.370301535e+00 2.378774597e+01 2.378774597e+01 6.317435847e+00 6.317435847e+00 3.475622484e+01 3.475622484e+01 1.60 8.235114755e+00 8.235114755e+00 2.164558210e+01 2.164558210e+01 5.535448763e+00 5.535448763e+00 3.193093186e+01 3.193093186e+01 1.62 7.179604208e+00 7.179604208e+00 1.964344049e+01 1.964344049e+01 4.805237874e+00 4.805237874e+00 2.928411931e+01 2.928411931e+01 1.64 6.198868799e+00 6.198868799e+00 1.777309537e+01 1.777309537e+01 4.123844985e+00 4.123844985e+00 2.680558599e+01 2.680558599e+01 1.66 5.288294345e+00 5.288294345e+00 1.602677940e+01 1.602677940e+01 3.488472230e+00 3.488472230e+00 2.448567261e+01 2.448567261e+01 1.68 4.443537147e+00 4.443537147e+00 1.439715891e+01 1.439715891e+01 2.896473541e+00 2.896473541e+00 2.231523582e+01 2.231523582e+01 1.70 3.660508497e+00 3.660508497e+00 1.287731052e+01 1.287731052e+01 2.345346568e+00 2.345346568e+00 2.028562318e+01 2.028562318e+01 1.72 2.935360064e+00 2.935360064e+00 1.146069898e+01 1.146069898e+01 1.832725033e+00 1.832725033e+00 1.838864920e+01 1.838864920e+01 1.74 2.264470098e+00 2.264470098e+00 1.014115614e+01 1.014115614e+01 1.356371487e+00 1.356371487e+00 1.661657226e+01 1.661657226e+01 1.76 1.644430426e+00 1.644430426e+00 8.912861078e+00 8.912861078e+00 9.141704506e-01 9.141704506e-01 1.496207252e+01 1.496207252e+01 1.78 1.072034180e+00 1.072034180e+00 7.770321236e+00 7.770321236e+00 5.041219233e-01 5.041219233e-01 1.341823074e+01 1.341823074e+01 1.80 5.442642175e-01 5.442642175e-01 6.708354569e+00 6.708354569e+00 1.243352317e-01 1.243352317e-01 1.197850798e+01 1.197850798e+01 1.82 5.828220784e-02 5.828220784e-02 5.722072647e+00 5.722072647e+00 -2.269767939e-01 -2.269767939e-01 1.063672623e+01 1.063672623e+01 1.84 -3.885816713e-01 -3.885816713e-01 4.806864637e+00 4.806864637e+00 -5.515033343e-01 -5.515033343e-01 9.387049856e+00 9.387049856e+00 1.86 -7.988384464e-01 -7.988384464e-01 3.958382142e+00 3.958382142e+00 -8.508408056e-01 -8.508408056e-01 8.223967863e+00 8.223967863e+00 1.88 -1.174849511e+00 -1.174849511e+00 3.172524846e+00 3.172524846e+00 -1.126497806e+00 -1.126497806e+00 7.142277025e+00 7.142277025e+00 1.90 -1.518835269e+00 -1.518835269e+00 2.445426916e+00 2.445426916e+00 -1.379899801e+00 -1.379899801e+00 6.137065743e+00 6.137065743e+00 1.92 -1.832883282e+00 -1.832883282e+00 1.773444138e+00 1.773444138e+00 -1.612393939e+00 -1.612393939e+00 5.203698685e+00 5.203698685e+00 1.94 -2.118955960e+00 -2.118955960e+00 1.153141730e+00 1.153141730e+00 -1.825260278e+00 -1.825260278e+00 4.337802143e+00 4.337802143e+00 1.96 -2.378897805e+00 -2.378897805e+00 5.812828072e-01 5.812828072e-01 -2.019688050e+00 -2.019688050e+00 3.535250106e+00 3.535250106e+00 1.98 -2.614442255e+00 -2.614442255e+00 5.481746885e-02 5.481746885e-02 -2.196812040e+00 -2.196812040e+00 2.792150997e+00 2.792150997e+00 2.00 -2.827218121e+00 -2.827218121e+00 -4.291275372e-01 -4.291275372e-01 -2.357708759e+00 -2.357708759e+00 2.104835072e+00 2.104835072e+00 2.02 -3.018755675e+00 -3.018755675e+00 -8.732585913e-01 -8.732585913e-01 -2.503390290e+00 -2.503390290e+00 1.469842442e+00 1.469842442e+00 2.04 -3.190492376e+00 -3.190492376e+00 -1.280124458e+00 -1.280124458e+00 -2.634812135e+00 -2.634812135e+00 8.839116854e-01 8.839116854e-01 2.06 -3.343778276e+00 -3.343778276e+00 -1.652125041e+00 -1.652125041e+00 -2.752876253e+00 -2.752876253e+00 3.439690491e-01 3.439690491e-01 2.08 -3.479881119e+00 -3.479881119e+00 -1.991519669e+00 -1.991519669e+00 -2.858433935e+00 -2.858433935e+00 -1.528818116e-01 -1.528818116e-01 2.10 -3.599991142e+00 -3.599991142e+00 -2.300434936e+00 -2.300434936e+00 -2.952288524e+00 -2.952288524e+00 -6.093695622e-01 -6.093695622e-01 2.12 -3.705225607e+00 -3.705225607e+00 -2.580872115e+00 -2.580872115e+00 -3.035197996e+00 -3.035197996e+00 -1.028064417e+00 -1.028064417e+00 2.14 -3.796633070e+00 -3.796633070e+00 -2.834714173e+00 -2.834714173e+00 -3.107877403e+00 -3.107877403e+00 -1.411386888e+00 -1.411386888e+00 2.16 -3.875197411e+00 -3.875197411e+00 -3.063732409e+00 -3.063732409e+00 -3.171001189e+00 -3.171001189e+00 -1.761616078e+00 -1.761616078e+00 2.18 -3.941841623e+00 -3.941841623e+00 -3.269592728e+00 -3.269592728e+00 -3.225205376e+00 -3.225205376e+00 -2.080897536e+00 -2.080897536e+00 2.20 -3.997431395e+00 -3.997431395e+00 -3.453861574e+00 -3.453861574e+00 -3.271089644e+00 -3.271089644e+00 -2.371250696e+00 -2.371250696e+00 2.22 -4.042778483e+00 -4.042778483e+00 -3.618011545e+00 -3.618011545e+00 -3.309219296e+00 -3.309219296e+00 -2.634575927e+00 -2.634575927e+00 2.24 -4.078643885e+00 -4.078643885e+00 -3.763426702e+00 -3.763426702e+00 -3.340127116e+00 -3.340127116e+00 -2.872661203e+00 -2.872661203e+00 2.26 -4.105740843e+00 -4.105740843e+00 -3.891407577e+00 -3.891407577e+00 -3.364315140e+00 -3.364315140e+00 -3.087188413e+00 -3.087188413e+00 2.28 -4.124737660e+00 -4.124737660e+00 -4.003175929e+00 -4.003175929e+00 -3.382256318e+00 -3.382256318e+00 -3.279739339e+00 -3.279739339e+00 2.30 -4.136260366e+00 -4.136260366e+00 -4.099879217e+00 -4.099879217e+00 -3.394396181e+00 -3.394396181e+00 -3.451801305e+00 -3.451801305e+00 2.32 -4.140895223e+00 -4.140895223e+00 -4.182594846e+00 -4.182594846e+00 -3.401987805e+00 -3.401987805e+00 -3.604772525e+00 -3.604772525e+00 2.34 -4.139191089e+00 -4.139191089e+00 -4.252334165e+00 -4.252334165e+00 -3.411457850e+00 -3.411457850e+00 -3.739967156e+00 -3.739967156e+00 2.36 -4.131661643e+00 -4.131661643e+00 -4.310046260e+00 -4.310046260e+00 -3.412533233e+00 -3.412533233e+00 -3.858620078e+00 -3.858620078e+00 2.38 -4.118787484e+00 -4.118787484e+00 -4.356621526e+00 -4.356621526e+00 -3.405147897e+00 -3.405147897e+00 -3.961891417e+00 -3.961891417e+00 2.40 -4.101018110e+00 -4.101018110e+00 -4.392895047e+00 -4.392895047e+00 -3.393827439e+00 -3.393827439e+00 -4.050870806e+00 -4.050870806e+00 2.42 -4.078773774e+00 -4.078773774e+00 -4.419649793e+00 -4.419649793e+00 -3.378881260e+00 -3.378881260e+00 -4.126581434e+00 -4.126581434e+00 2.44 -4.052447246e+00 -4.052447246e+00 -4.437619630e+00 -4.437619630e+00 -3.360600219e+00 -3.360600219e+00 -4.189983849e+00 -4.189983849e+00 2.46 -4.022405458e+00 -4.022405458e+00 -4.447492174e+00 -4.447492174e+00 -3.339257648e+00 -3.339257648e+00 -4.241979566e+00 -4.241979566e+00 2.48 -3.988991066e+00 -3.988991066e+00 -4.449911479e+00 -4.449911479e+00 -3.315110320e+00 -3.315110320e+00 -4.283414471e+00 -4.283414471e+00 2.50 -3.952523915e+00 -3.952523915e+00 -4.445480581e+00 -4.445480581e+00 -3.288399359e+00 -3.288399359e+00 -4.315082037e+00 -4.315082037e+00 2.52 -3.913302419e+00 -3.913302419e+00 -4.434763893e+00 -4.434763893e+00 -3.259351111e+00 -3.259351111e+00 -4.337726356e+00 -4.337726356e+00 2.54 -3.871604860e+00 -3.871604860e+00 -4.418289474e+00 -4.418289474e+00 -3.228177958e+00 -3.228177958e+00 -4.352045010e+00 -4.352045010e+00 2.56 -3.827731805e+00 -3.827731805e+00 -4.396551168e+00 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