# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2009--Do-E-C-Shin-Y-H-Lee-B-J--Ga-In-N # implementation = 2009--Do-E-C--Ga-In-N--LAMMPS--ipr1 # composition = GaIn # 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 1.227444112e+02 1.227444112e+02 nan nan 0.68 nan nan nan nan 1.166960662e+02 1.166960662e+02 nan nan 0.70 nan nan nan nan 1.109153413e+02 1.109153413e+02 nan nan 0.72 nan nan nan nan 1.053911654e+02 1.053911654e+02 nan nan 0.74 nan nan nan nan 1.001129004e+02 1.001129004e+02 nan nan 0.76 nan nan nan nan 9.507032529e+01 9.507032529e+01 nan nan 0.78 1.616875374e+02 1.616875374e+02 nan nan 9.025362056e+01 9.025362056e+01 nan nan 0.80 1.538942530e+02 1.538942530e+02 nan nan 8.565335338e+01 8.565335338e+01 nan nan 0.82 1.464454009e+02 1.464454009e+02 nan nan 8.126046313e+01 8.126046313e+01 nan nan 0.84 1.393265434e+02 1.393265434e+02 3.388377632e+02 3.388377632e+02 7.706624746e+01 7.706624746e+01 nan nan 0.86 1.325238233e+02 1.325238233e+02 3.223336020e+02 3.223336020e+02 7.306234891e+01 7.306234891e+01 3.597098488e+02 3.597098488e+02 0.88 1.260239413e+02 1.260239413e+02 3.065920863e+02 3.065920863e+02 6.924074196e+01 6.924074196e+01 3.427033144e+02 3.427033144e+02 0.90 1.198141346e+02 1.198141346e+02 2.915790926e+02 2.915790926e+02 6.559372050e+01 6.559372050e+01 3.264585178e+02 3.264585178e+02 0.92 1.138821554e+02 1.138821554e+02 2.772619849e+02 2.772619849e+02 6.211388585e+01 6.211388585e+01 3.109424757e+02 3.109424757e+02 0.94 1.082162514e+02 1.082162514e+02 2.636095516e+02 2.636095516e+02 5.879413510e+01 5.879413510e+01 2.961235958e+02 2.961235958e+02 0.96 1.028051463e+02 1.028051463e+02 2.505919443e+02 2.505919443e+02 5.562764993e+01 5.562764993e+01 2.819716197e+02 2.819716197e+02 0.98 9.763802137e+01 9.763802137e+01 2.381806201e+02 2.381806201e+02 5.260788580e+01 5.260788580e+01 2.684575675e+02 2.684575675e+02 1.00 9.270449722e+01 9.270449722e+01 2.263482854e+02 2.263482854e+02 4.972856153e+01 4.972856153e+01 2.555536851e+02 2.555536851e+02 1.02 8.799461693e+01 8.799461693e+01 2.150688429e+02 2.150688429e+02 4.698364928e+01 4.698364928e+01 2.432333931e+02 2.432333931e+02 1.04 8.349882938e+01 8.349882938e+01 2.043173399e+02 2.043173399e+02 4.436736487e+01 4.436736487e+01 2.314712384e+02 2.314712384e+02 1.06 7.920797332e+01 7.920797332e+01 1.940699195e+02 1.940699195e+02 4.187415844e+01 4.187415844e+01 2.202428476e+02 2.202428476e+02 1.08 7.511326207e+01 7.511326207e+01 1.843037738e+02 1.843037738e+02 3.949870549e+01 3.949870549e+01 2.095248817e+02 2.095248817e+02 1.10 7.120626878e+01 7.120626878e+01 1.749970986e+02 1.749970986e+02 3.723589817e+01 3.723589817e+01 1.992949936e+02 1.992949936e+02 1.12 6.747891226e+01 6.747891226e+01 1.661290503e+02 1.661290503e+02 3.508083697e+01 3.508083697e+01 1.895317870e+02 1.895317870e+02 1.14 6.392344332e+01 6.392344332e+01 1.576797046e+02 1.576797046e+02 3.302882269e+01 3.302882269e+01 1.802147761e+02 1.802147761e+02 1.16 6.053243170e+01 6.053243170e+01 1.496300172e+02 1.496300172e+02 3.107534862e+01 3.107534862e+01 1.713243488e+02 1.713243488e+02 1.18 5.729875341e+01 5.729875341e+01 1.419617854e+02 1.419617854e+02 2.921609316e+01 2.921609316e+01 1.628417294e+02 1.628417294e+02 1.20 5.421557862e+01 5.421557862e+01 1.346576122e+02 1.346576122e+02 2.744691258e+01 2.744691258e+01 1.547489443e+02 1.547489443e+02 1.22 5.127636001e+01 5.127636001e+01 1.277008713e+02 1.277008713e+02 2.576383410e+01 2.576383410e+01 1.470287883e+02 1.470287883e+02 1.24 4.847482150e+01 4.847482150e+01 1.210756739e+02 1.210756739e+02 2.416304923e+01 2.416304923e+01 1.396647927e+02 1.396647927e+02 1.26 4.580494750e+01 4.580494750e+01 1.147668369e+02 1.147668369e+02 2.264090733e+01 2.264090733e+01 1.326411943e+02 1.326411943e+02 1.28 4.326097252e+01 4.326097252e+01 1.087598519e+02 1.087598519e+02 2.119390942e+01 2.119390942e+01 1.259429063e+02 1.259429063e+02 1.30 4.083737119e+01 4.083737119e+01 1.030408566e+02 1.030408566e+02 1.981870227e+01 1.981870227e+01 1.195554897e+02 1.195554897e+02 1.32 3.852884868e+01 3.852884868e+01 9.759660618e+01 9.759660618e+01 1.851207259e+01 1.851207259e+01 1.134651262e+02 1.134651262e+02 1.34 3.633033145e+01 3.633033145e+01 9.241444694e+01 9.241444694e+01 1.727094156e+01 1.727094156e+01 1.076585923e+02 1.076585923e+02 1.36 3.423695841e+01 3.423695841e+01 8.748229029e+01 8.748229029e+01 1.609235951e+01 1.609235951e+01 1.021232344e+02 1.021232344e+02 1.38 3.224407239e+01 3.224407239e+01 8.278858830e+01 8.278858830e+01 1.497350079e+01 1.497350079e+01 9.684694488e+01 9.684694488e+01 1.40 3.034721192e+01 3.034721192e+01 7.832231012e+01 7.832231012e+01 1.391165885e+01 1.391165885e+01 9.181813888e+01 9.181813888e+01 1.42 2.854210340e+01 2.854210340e+01 7.407291944e+01 7.407291944e+01 1.290424149e+01 1.290424149e+01 8.702573271e+01 8.702573271e+01 1.44 2.682465347e+01 2.682465347e+01 7.003035288e+01 7.003035288e+01 1.194876633e+01 1.194876633e+01 8.245912256e+01 8.245912256e+01 1.46 2.519094177e+01 2.519094177e+01 6.618499935e+01 6.618499935e+01 1.104285640e+01 1.104285640e+01 7.810816433e+01 7.810816433e+01 1.48 2.363721395e+01 2.363721395e+01 6.252768023e+01 6.252768023e+01 1.018423591e+01 1.018423591e+01 7.396315425e+01 7.396315425e+01 1.50 2.215987492e+01 2.215987492e+01 5.904963047e+01 5.904963047e+01 9.370726206e+00 9.370726206e+00 7.001481030e+01 7.001481030e+01 1.52 2.075548239e+01 2.075548239e+01 5.574248043e+01 5.574248043e+01 8.600241855e+00 8.600241855e+00 6.625425438e+01 6.625425438e+01 1.54 1.942074071e+01 1.942074071e+01 5.259823855e+01 5.259823855e+01 7.870786887e+00 7.870786887e+00 6.267299526e+01 6.267299526e+01 1.56 1.815249483e+01 1.815249483e+01 4.960927472e+01 4.960927472e+01 7.180451176e+00 7.180451176e+00 5.926291219e+01 5.926291219e+01 1.58 1.694772464e+01 1.694772464e+01 4.676830439e+01 4.676830439e+01 6.527406971e+00 6.527406971e+00 5.601623922e+01 5.601623922e+01 1.60 1.580353938e+01 1.580353938e+01 4.406837334e+01 4.406837334e+01 5.909905544e+00 5.909905544e+00 5.292555012e+01 5.292555012e+01 1.62 1.471717246e+01 1.471717246e+01 4.150284316e+01 4.150284316e+01 5.326273980e+00 5.326273980e+00 4.998374400e+01 4.998374400e+01 1.64 1.368597625e+01 1.368597625e+01 3.906537727e+01 3.906537727e+01 4.774912083e+00 4.774912083e+00 4.718403146e+01 4.718403146e+01 1.66 1.270741731e+01 1.270741731e+01 3.674992759e+01 3.674992759e+01 4.254289404e+00 4.254289404e+00 4.451992134e+01 4.451992134e+01 1.68 1.177907163e+01 1.177907163e+01 3.455072181e+01 3.455072181e+01 3.762942387e+00 3.762942387e+00 4.198520803e+01 4.198520803e+01 1.70 1.089862012e+01 1.089862012e+01 3.246225114e+01 3.246225114e+01 3.299471616e+00 3.299471616e+00 3.957395927e+01 3.957395927e+01 1.72 1.006384433e+01 1.006384433e+01 3.047925865e+01 3.047925865e+01 2.862539183e+00 2.862539183e+00 3.728050451e+01 3.728050451e+01 1.74 9.272622276e+00 9.272622276e+00 2.859672809e+01 2.859672809e+01 2.450866142e+00 2.450866142e+00 3.509942371e+01 3.509942371e+01 1.76 8.522924417e+00 8.522924417e+00 2.680987318e+01 2.680987318e+01 2.063230079e+00 2.063230079e+00 3.302553665e+01 3.302553665e+01 1.78 7.812809855e+00 7.812809855e+00 2.511412741e+01 2.511412741e+01 1.698462761e+00 1.698462761e+00 3.105389260e+01 3.105389260e+01 1.80 7.140422645e+00 7.140422645e+00 2.350513419e+01 2.350513419e+01 1.355447891e+00 1.355447891e+00 2.917976054e+01 2.917976054e+01 1.82 6.503988257e+00 6.503988257e+00 2.197873757e+01 2.197873757e+01 1.033118943e+00 1.033118943e+00 2.739861969e+01 2.739861969e+01 1.84 5.901810185e+00 5.901810185e+00 2.053097321e+01 2.053097321e+01 7.304570816e-01 7.304570816e-01 2.570615049e+01 2.570615049e+01 1.86 5.332266690e+00 5.332266690e+00 1.915805985e+01 1.915805985e+01 4.464891698e-01 4.464891698e-01 2.409822594e+01 2.409822594e+01 1.88 4.793807669e+00 4.793807669e+00 1.785639110e+01 1.785639110e+01 1.802858485e-01 1.802858485e-01 2.257090328e+01 2.257090328e+01 1.90 4.284951655e+00 4.284951655e+00 1.662252760e+01 1.662252760e+01 -6.904030287e-02 -6.904030287e-02 2.112041607e+01 2.112041607e+01 1.92 3.804282932e+00 3.804282932e+00 1.545318956e+01 1.545318956e+01 -3.023365356e-01 -3.023365356e-01 1.974316656e+01 1.974316656e+01 1.94 3.350448773e+00 3.350448773e+00 1.434524954e+01 1.434524954e+01 -5.204116294e-01 -5.204116294e-01 1.843571839e+01 1.843571839e+01 1.96 2.922156782e+00 2.922156782e+00 1.329572561e+01 1.329572561e+01 -7.240375230e-01 -7.240375230e-01 1.719478959e+01 1.719478959e+01 1.98 2.518172345e+00 2.518172345e+00 1.230177483e+01 1.230177483e+01 -9.139508791e-01 -9.139508791e-01 1.601724593e+01 1.601724593e+01 2.00 2.137316187e+00 2.137316187e+00 1.136068694e+01 1.136068694e+01 -1.090854587e+00 -1.090854587e+00 1.490009444e+01 1.490009444e+01 2.02 1.778462024e+00 1.778462024e+00 1.046987837e+01 1.046987837e+01 -1.255419207e+00 -1.255419207e+00 1.384047730e+01 1.384047730e+01 2.04 1.440534313e+00 1.440534313e+00 9.626886532e+00 9.626886532e+00 -1.408284350e+00 -1.408284350e+00 1.283566597e+01 1.283566597e+01 2.06 1.122506091e+00 1.122506091e+00 8.829364329e+00 8.829364329e+00 -1.550060012e+00 -1.550060012e+00 1.188305552e+01 1.188305552e+01 2.08 8.233969010e-01 8.233969010e-01 8.075074916e+00 8.075074916e+00 -1.681327844e+00 -1.681327844e+00 1.098015925e+01 1.098015925e+01 2.10 5.422708080e-01 5.422708080e-01 7.361886696e+00 7.361886696e+00 -1.802642380e+00 -1.802642380e+00 1.012460352e+01 1.012460352e+01 2.12 2.782344885e-01 2.782344885e-01 6.687768535e+00 6.687768535e+00 -1.914532206e+00 -1.914532206e+00 9.314122786e+00 9.314122786e+00 2.14 3.043540232e-02 3.043540232e-02 6.050785186e+00 6.050785186e+00 -2.017501090e+00 -2.017501090e+00 8.546554884e+00 8.546554884e+00 2.16 -2.019399613e-01 -2.019399613e-01 5.449092914e+00 5.449092914e+00 -2.112029059e+00 -2.112029059e+00 7.819836465e+00 7.819836465e+00 2.18 -4.196677667e-01 -4.196677667e-01 4.880935324e+00 4.880935324e+00 -2.198573437e+00 -2.198573437e+00 7.131998658e+00 7.131998658e+00 2.20 -6.234884449e-01 -6.234884449e-01 4.344639360e+00 4.344639360e+00 -2.277569838e+00 -2.277569838e+00 6.481162913e+00 6.481162913e+00 2.22 -8.141082411e-01 -8.141082411e-01 3.838611493e+00 3.838611493e+00 -2.349433117e+00 -2.349433117e+00 5.865537007e+00 5.865537007e+00 2.24 -9.922006979e-01 -9.922006979e-01 3.361334072e+00 3.361334072e+00 -2.414558287e+00 -2.414558287e+00 5.283411238e+00 5.283411238e+00 2.26 -1.158408077e+00 -1.158408077e+00 2.911361840e+00 2.911361840e+00 -2.473321391e+00 -2.473321391e+00 4.733154768e+00 4.733154768e+00 2.28 -1.313342725e+00 -1.313342725e+00 2.487318603e+00 2.487318603e+00 -2.526080343e+00 -2.526080343e+00 4.213212130e+00 4.213212130e+00 2.30 -1.457588375e+00 -1.457588375e+00 2.087894050e+00 2.087894050e+00 -2.573175733e+00 -2.573175733e+00 3.722099882e+00 3.722099882e+00 2.32 -1.591701407e+00 -1.591701407e+00 1.711840712e+00 1.711840712e+00 -2.614931597e+00 -2.614931597e+00 3.258403403e+00 3.258403403e+00 2.34 -1.716212042e+00 -1.716212042e+00 1.357971060e+00 1.357971060e+00 -2.651656156e+00 -2.651656156e+00 2.820773830e+00 2.820773830e+00 2.36 -1.831625495e+00 -1.831625495e+00 1.025154732e+00 1.025154732e+00 -2.683642526e+00 -2.683642526e+00 2.407925125e+00 2.407925125e+00 2.38 -1.938423081e+00 -1.938423081e+00 7.123158808e-01 7.123158808e-01 -2.711169392e+00 -2.711169392e+00 2.018631265e+00 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