# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Jelinek-B-Groh-S-Horstemeyer-M-F-et-al--Al-Si-Mg-Cu-Fe # implementation = 2012--Jelinek-B--Al-Si-Mg-Cu-Fe--LAMMPS--ipr2 # composition = AlSMgS # 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 2.378622399e+02 2.378622399e+02 nan nan 0.80 nan nan nan nan 2.191653483e+02 2.191653483e+02 nan nan 0.82 nan nan nan nan 2.021842332e+02 2.021842332e+02 nan nan 0.84 nan nan nan nan 1.867351400e+02 1.867351400e+02 nan nan 0.86 nan nan nan nan 1.726569985e+02 1.726569985e+02 nan nan 0.88 nan nan nan nan 1.598082480e+02 1.598082480e+02 nan nan 0.90 2.416033465e+02 2.416033465e+02 nan nan 1.480604301e+02 1.480604301e+02 nan nan 0.92 2.243351180e+02 2.243351180e+02 nan nan 1.372687025e+02 1.372687025e+02 nan nan 0.94 2.084991490e+02 2.084991490e+02 nan nan 1.273445341e+02 1.273445341e+02 nan nan 0.96 1.939576476e+02 1.939576476e+02 nan nan 1.182164794e+02 1.182164794e+02 nan nan 0.98 1.803968010e+02 1.803968010e+02 2.616054747e+02 2.616054747e+02 1.096894234e+02 1.096894234e+02 nan nan 1.00 1.673662130e+02 1.673662130e+02 2.431489256e+02 2.431489256e+02 1.014730042e+02 1.014730042e+02 3.041220227e+02 3.041220227e+02 1.02 1.549668507e+02 1.549668507e+02 2.256042431e+02 2.256042431e+02 9.364166946e+01 9.364166946e+01 2.833698661e+02 2.833698661e+02 1.04 1.432688355e+02 1.432688355e+02 2.090689344e+02 2.090689344e+02 8.625219078e+01 8.625219078e+01 2.640946578e+02 2.640946578e+02 1.06 1.322692420e+02 1.322692420e+02 1.935908162e+02 1.935908162e+02 7.933503433e+01 7.933503433e+01 2.462153840e+02 2.462153840e+02 1.08 1.219920404e+02 1.219920404e+02 1.791809268e+02 1.791809268e+02 7.290123199e+01 7.290123199e+01 2.296450100e+02 2.296450100e+02 1.10 1.124453414e+02 1.124453414e+02 1.658236382e+02 1.658236382e+02 6.694770544e+01 6.694770544e+01 2.142899313e+02 2.142899313e+02 1.12 1.036172315e+02 1.036172315e+02 1.534845223e+02 1.534845223e+02 6.146137147e+01 6.146137147e+01 2.000635109e+02 2.000635109e+02 1.14 9.548215286e+01 9.548215286e+01 1.421164321e+02 1.421164321e+02 5.642229502e+01 5.642229502e+01 1.868828772e+02 1.868828772e+02 1.16 8.800568485e+01 8.800568485e+01 1.316641673e+02 1.316641673e+02 5.180609795e+01 5.180609795e+01 1.746682609e+02 1.746682609e+02 1.18 8.114809259e+01 8.114809259e+01 1.220680130e+02 1.220680130e+02 4.758578190e+01 4.758578190e+01 1.633439467e+02 1.633439467e+02 1.20 7.486693074e+01 7.486693074e+01 1.132663900e+02 1.132663900e+02 4.373309501e+01 4.373309501e+01 1.528388317e+02 1.528388317e+02 1.22 6.911892424e+01 6.911892424e+01 1.051978052e+02 1.051978052e+02 4.021954145e+01 4.021954145e+01 1.430866969e+02 1.430866969e+02 1.24 6.386129870e+01 6.386129870e+01 9.780225341e+01 9.780225341e+01 3.701711270e+01 3.701711270e+01 1.340262708e+02 1.340262708e+02 1.26 5.905269488e+01 5.905269488e+01 9.102224542e+01 9.102224542e+01 3.409880315e+01 3.409880315e+01 1.256011483e+02 1.256011483e+02 1.28 5.465376997e+01 5.465376997e+01 8.478633613e+01 8.478633613e+01 3.143895845e+01 3.143895845e+01 1.177596102e+02 1.177596102e+02 1.30 5.062756654e+01 5.062756654e+01 7.902463295e+01 7.902463295e+01 2.901349627e+01 2.901349627e+01 1.104543790e+02 1.104543790e+02 1.32 4.693970961e+01 4.693970961e+01 7.370202338e+01 7.370202338e+01 2.680002925e+01 2.680002925e+01 1.036423364e+02 1.036423364e+02 1.34 4.355847919e+01 4.355847919e+01 6.878416903e+01 6.878416903e+01 2.477791468e+01 2.477791468e+01 9.728422230e+01 9.728422230e+01 1.36 4.045479467e+01 4.045479467e+01 6.423782308e+01 6.423782308e+01 2.292825020e+01 2.292825020e+01 9.134432778e+01 9.134432778e+01 1.38 3.760213700e+01 3.760213700e+01 6.003140064e+01 6.003140064e+01 2.123382974e+01 2.123382974e+01 8.579019308e+01 8.579019308e+01 1.40 3.497643038e+01 3.497643038e+01 5.613532646e+01 5.613532646e+01 1.967907210e+01 1.967907210e+01 8.059232586e+01 8.059232586e+01 1.42 3.255589822e+01 3.255589822e+01 5.252221725e+01 5.252221725e+01 1.824993116e+01 1.824993116e+01 7.571667145e+01 7.571667145e+01 1.44 3.032090423e+01 3.032090423e+01 4.916694304e+01 4.916694304e+01 1.693379419e+01 1.693379419e+01 7.112470866e+01 7.112470866e+01 1.46 2.825378795e+01 2.825378795e+01 4.604660384e+01 4.604660384e+01 1.571937461e+01 1.571937461e+01 6.680019864e+01 6.680019864e+01 1.48 2.633869965e+01 2.633869965e+01 4.314044734e+01 4.314044734e+01 1.459660253e+01 1.459660253e+01 6.272813135e+01 6.272813135e+01 1.50 2.456143916e+01 2.456143916e+01 4.042974828e+01 4.042974828e+01 1.355651638e+01 1.355651638e+01 5.889391704e+01 5.889391704e+01 1.52 2.290930178e+01 2.290930178e+01 3.789766542e+01 3.789766542e+01 1.259115797e+01 1.259115797e+01 5.528353008e+01 5.528353008e+01 1.54 2.137093230e+01 2.137093230e+01 3.552908664e+01 3.552908664e+01 1.169347232e+01 1.169347232e+01 5.188359786e+01 5.188359786e+01 1.56 1.993618888e+01 1.993618888e+01 3.331047099e+01 3.331047099e+01 1.085721334e+01 1.085721334e+01 4.868144905e+01 4.868144905e+01 1.58 1.859601716e+01 1.859601716e+01 3.122969361e+01 3.122969361e+01 1.007685614e+01 1.007685614e+01 4.566513225e+01 4.566513225e+01 1.60 1.734233437e+01 1.734233437e+01 2.927589686e+01 2.927589686e+01 9.347516027e+00 9.347516027e+00 4.282341278e+01 4.282341278e+01 1.62 1.616792379e+01 1.616792379e+01 2.743935103e+01 2.743935103e+01 8.664873815e+00 8.664873815e+00 4.014575486e+01 4.014575486e+01 1.64 1.506633893e+01 1.506633893e+01 2.571132575e+01 2.571132575e+01 8.025100295e+00 8.025100295e+00 3.762229378e+01 3.762229378e+01 1.66 1.403181686e+01 1.403181686e+01 2.408397254e+01 2.408397254e+01 7.424787241e+00 7.424787241e+00 3.524380175e+01 3.524380175e+01 1.68 1.305920049e+01 1.305920049e+01 2.255021943e+01 2.255021943e+01 6.860894937e+00 6.860894937e+00 3.300165055e+01 3.300165055e+01 1.70 1.214386877e+01 1.214386877e+01 2.110367662e+01 2.110367662e+01 6.330706595e+00 6.330706595e+00 3.088777279e+01 3.088777279e+01 1.72 1.128167453e+01 1.128167453e+01 1.973855304e+01 1.973855304e+01 5.831788013e+00 5.831788013e+00 2.889462320e+01 2.889462320e+01 1.74 1.046888911e+01 1.046888911e+01 1.844958305e+01 1.844958305e+01 5.361952109e+00 5.361952109e+00 2.701514135e+01 2.701514135e+01 1.76 9.702153312e+00 9.702153312e+00 1.723196229e+01 1.723196229e+01 4.919227751e+00 4.919227751e+00 2.524271591e+01 2.524271591e+01 1.78 8.978433980e+00 8.978433980e+00 1.608129201e+01 1.608129201e+01 4.501832552e+00 4.501832552e+00 2.357115136e+01 2.357115136e+01 1.80 8.294985742e+00 8.294985742e+00 1.499353094e+01 1.499353094e+01 4.108149207e+00 4.108149207e+00 2.199463708e+01 2.199463708e+01 1.82 7.649317303e+00 7.649317303e+00 1.396495371e+01 1.396495371e+01 3.736704922e+00 3.736704922e+00 2.050771887e+01 2.050771887e+01 1.84 7.039161875e+00 7.039161875e+00 1.299211531e+01 1.299211531e+01 3.386153660e+00 3.386153660e+00 1.910527306e+01 1.910527306e+01 1.86 6.462451181e+00 6.462451181e+00 1.207182053e+01 1.207182053e+01 3.055260822e+00 3.055260822e+00 1.778248298e+01 1.778248298e+01 1.88 5.917288815e+00 5.917288815e+00 1.120109792e+01 1.120109792e+01 2.742890056e+00 2.742890056e+00 1.653481765e+01 1.653481765e+01 1.90 5.401920243e+00 5.401920243e+00 1.037717748e+01 1.037717748e+01 2.447991958e+00 2.447991958e+00 1.535801260e+01 1.535801260e+01 1.92 4.914714343e+00 4.914714343e+00 9.597471693e+00 9.597471693e+00 2.169594383e+00 2.169594383e+00 1.424805246e+01 1.424805246e+01 1.94 4.454150668e+00 4.454150668e+00 8.859559218e+00 8.859559218e+00 1.906794155e+00 1.906794155e+00 1.320115523e+01 1.320115523e+01 1.96 4.018808591e+00 4.018808591e+00 8.161170980e+00 8.161170980e+00 1.658749999e+00 1.658749999e+00 1.221375748e+01 1.221375748e+01 1.98 3.607357974e+00 3.607357974e+00 7.500178169e+00 7.500178169e+00 1.424676481e+00 1.424676481e+00 1.128250036e+01 1.128250036e+01 2.00 3.218551173e+00 3.218551173e+00 6.874581882e+00 6.874581882e+00 1.203838847e+00 1.203838847e+00 1.040421798e+01 1.040421798e+01 2.02 2.851216168e+00 2.851216168e+00 6.282504120e+00 6.282504120e+00 9.955486049e-01 9.955486049e-01 9.575926906e+00 9.575926906e+00 2.04 2.504250633e+00 2.504250633e+00 5.722179882e+00 5.722179882e+00 7.991597235e-01 7.991597235e-01 8.794816560e+00 8.794816560e+00 2.06 2.176616816e+00 2.176616816e+00 5.191950192e+00 5.191950192e+00 6.140653786e-01 6.140653786e-01 8.058240315e+00 8.058240315e+00 2.08 1.867337088e+00 1.867337088e+00 4.690255876e+00 4.690255876e+00 4.396951336e-01 4.396951336e-01 7.363707237e+00 7.363707237e+00 2.10 1.575490041e+00 1.575490041e+00 4.215631950e+00 4.215631950e+00 2.755124844e-01 2.755124844e-01 6.708874352e+00 6.708874352e+00 2.12 1.300207060e+00 1.300207060e+00 3.766702514e+00 3.766702514e+00 1.210127194e-01 1.210127194e-01 6.091539382e+00 6.091539382e+00 2.14 1.040669281e+00 1.040669281e+00 3.342176058e+00 3.342176058e+00 -2.427896317e-02 -2.427896317e-02 5.509633869e+00 5.509633869e+00 2.16 7.961048511e-01 7.961048511e-01 2.940841100e+00 2.940841100e+00 -1.608091172e-01 -1.608091172e-01 4.961216638e+00 4.961216638e+00 2.18 5.657864656e-01 5.657864656e-01 2.561562103e+00 2.561562103e+00 -2.889975576e-01 -2.889975576e-01 4.444467484e+00 4.444467484e+00 2.20 3.490291046e-01 3.490291046e-01 2.203275609e+00 2.203275609e+00 -4.092388467e-01 -4.092388467e-01 3.957679419e+00 3.957679419e+00 2.22 1.451879440e-01 1.451879440e-01 1.864986572e+00 1.864986572e+00 -5.219034403e-01 -5.219034403e-01 3.499249896e+00 3.499249896e+00 2.24 -4.634359050e-02 -4.634359050e-02 1.545764833e+00 1.545764833e+00 -6.273388911e-01 -6.273388911e-01 3.067674885e+00 3.067674885e+00 2.26 -2.261367986e-01 -2.261367986e-01 1.244740224e+00 1.244740224e+00 -7.258717140e-01 -7.258717140e-01 2.661542270e+00 2.661542270e+00 2.28 -3.947356258e-01 -3.947356258e-01 9.610909387e-01 9.610909387e-01 -8.178125464e-01 -8.178125464e-01 2.279518801e+00 2.279518801e+00 2.30 -5.526614245e-01 -5.526614245e-01 6.940335752e-01 6.940335752e-01 -9.034592067e-01 -9.034592067e-01 1.920341366e+00 1.920341366e+00 2.32 -7.004139797e-01 -7.004139797e-01 4.428166342e-01 4.428166342e-01 -9.830972632e-01 -9.830972632e-01 1.582813361e+00 1.582813361e+00 2.34 -8.384723432e-01 -8.384723432e-01 2.067185263e-01 2.067185263e-01 -1.057000479e+00 -1.057000479e+00 1.265801419e+00 1.265801419e+00 2.36 -9.672956398e-01 -9.672956398e-01 -1.495350408e-02 -1.495350408e-02 -1.125431241e+00 -1.125431241e+00 9.682322653e-01 9.682322653e-01 2.38 -1.087323843e+00 -1.087323843e+00 -2.228644200e-01 -2.228644200e-01 -1.188640967e+00 -1.188640967e+00 6.890897154e-01 6.890897154e-01 2.40 -1.198978519e+00 -1.198978519e+00 -4.176523971e-01 -4.176523971e-01 -1.246870496e+00 -1.246870496e+00 4.274117930e-01 4.274117930e-01 2.42 -1.302663549e+00 -1.302663549e+00 -5.999297986e-01 -5.999297986e-01 -1.300350468e+00 -1.300350468e+00 1.822879731e-01 1.822879731e-01 2.44 -1.398765816e+00 -1.398765816e+00 -7.702841191e-01 -7.702841191e-01 -1.349301674e+00 -1.349301674e+00 -4.714346289e-02 -4.714346289e-02 2.46 -1.487655875e+00 -1.487655875e+00 -9.292788946e-01 -9.292788946e-01 -1.393935395e+00 -1.393935395e+00 -2.616979509e-01 -2.616979509e-01 2.48 -1.569688591e+00 -1.569688591e+00 -1.077454586e+00 -1.077454586e+00 -1.434453729e+00 -1.434453729e+00 -4.621470680e-01 -4.621470680e-01 2.50 -1.645203757e+00 -1.645203757e+00 -1.215329434e+00 -1.215329434e+00 -1.471049873e+00 -1.471049873e+00 -6.492208438e-01 -6.492208438e-01 2.52 -1.714526684e+00 -1.714526684e+00 -1.343400277e+00 -1.343400277e+00 -1.503908207e+00 -1.503908207e+00 -8.236099715e-01 -8.236099715e-01 2.54 -1.777968779e+00 -1.777968779e+00 -1.462143360e+00 -1.462143360e+00 -1.533205573e+00 -1.533205573e+00 -9.859680685e-01 -9.859680685e-01 2.56 -1.835828088e+00 -1.835828088e+00 -1.572015096e+00 -1.572015096e+00 -1.559110453e+00 -1.559110453e+00 -1.136915359e+00 -1.136915359e+00 2.58 -1.888389830e+00 -1.888389830e+00 -1.673452809e+00 -1.673452809e+00 -1.581782950e+00 -1.581782950e+00 -1.277042152e+00 -1.277042152e+00 2.60 -1.935926903e+00 -1.935926903e+00 -1.766875463e+00 -1.766875463e+00 -1.601375912e+00 -1.601375912e+00 -1.406910477e+00 -1.406910477e+00 2.62 -1.978700375e+00 -1.978700375e+00 -1.852684346e+00 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