# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Duan-X-Xie-F-Guo-X-et-al--Ta-He # implementation = 2019--Duan-X--Ta-He--LAMMPS--ipr1 # composition = HeTa # 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 4.719481270e+02 4.719481270e+02 nan nan 0.78 nan nan nan nan 4.216491604e+02 4.216491604e+02 nan nan 0.80 nan nan nan nan 3.775683976e+02 3.775683976e+02 nan nan 0.82 nan nan nan nan 3.388565856e+02 3.388565856e+02 nan nan 0.84 nan nan nan nan 3.048684064e+02 3.048684064e+02 nan nan 0.86 4.874760769e+02 4.874760769e+02 nan nan 2.750009548e+02 2.750009548e+02 nan nan 0.88 nan nan nan nan 2.486042919e+02 2.486042919e+02 nan nan 0.90 4.011983791e+02 4.011983791e+02 nan nan 2.248974419e+02 2.248974419e+02 nan nan 0.92 3.645993700e+02 3.645993700e+02 nan nan 2.035846293e+02 2.035846293e+02 nan nan 0.94 3.318007935e+02 3.318007935e+02 nan nan 1.843673628e+02 1.843673628e+02 nan nan 0.96 3.024658788e+02 3.024658788e+02 nan nan 1.669542109e+02 1.669542109e+02 nan nan 0.98 2.759585407e+02 2.759585407e+02 nan nan 1.512939000e+02 1.512939000e+02 4.366217218e+02 4.366217218e+02 1.00 2.519358135e+02 2.519358135e+02 3.710531150e+02 3.710531150e+02 1.372509516e+02 1.372509516e+02 4.013609626e+02 4.013609626e+02 1.02 2.299143940e+02 2.299143940e+02 3.404741113e+02 3.404741113e+02 1.244209818e+02 1.244209818e+02 3.690514193e+02 3.690514193e+02 1.04 2.096233091e+02 2.096233091e+02 3.122443129e+02 3.122443129e+02 1.126427240e+02 1.126427240e+02 3.392764554e+02 3.392764554e+02 1.06 1.910481198e+02 1.910481198e+02 2.862995701e+02 2.862995701e+02 1.018892415e+02 1.018892415e+02 3.118114921e+02 3.118114921e+02 1.08 1.740525320e+02 1.740525320e+02 2.624471024e+02 2.624471024e+02 9.207034716e+01 9.207034716e+01 2.864897266e+02 2.864897266e+02 1.10 1.584129001e+02 1.584129001e+02 2.403764275e+02 2.403764275e+02 8.303605464e+01 8.303605464e+01 2.631457318e+02 2.631457318e+02 1.12 1.440057680e+02 1.440057680e+02 2.199097312e+02 2.199097312e+02 7.470363764e+01 7.470363764e+01 2.414772695e+02 2.414772695e+02 1.14 1.307325519e+02 1.307325519e+02 2.009829705e+02 2.009829705e+02 6.705144289e+01 6.705144289e+01 2.213676452e+02 2.213676452e+02 1.16 1.184779729e+02 1.184779729e+02 1.835625099e+02 1.835625099e+02 6.006862432e+01 6.006862432e+01 2.028109620e+02 2.028109620e+02 1.18 1.071575386e+02 1.071575386e+02 1.674765729e+02 1.674765729e+02 5.367674476e+01 5.367674476e+01 1.857238501e+02 1.857238501e+02 1.20 9.677162450e+01 9.677162450e+01 1.526311590e+02 1.526311590e+02 4.783099450e+01 4.783099450e+01 1.699711918e+02 1.699711918e+02 1.22 8.727303844e+01 8.727303844e+01 1.388476144e+02 1.388476144e+02 4.244451689e+01 4.244451689e+01 1.554196094e+02 1.554196094e+02 1.24 7.856370003e+01 7.856370003e+01 1.260664286e+02 1.260664286e+02 3.748731061e+01 3.748731061e+01 1.419784419e+02 1.419784419e+02 1.26 7.050805775e+01 7.050805775e+01 1.143024552e+02 1.143024552e+02 3.296609619e+01 3.296609619e+01 1.295465465e+02 1.295465465e+02 1.28 6.309118264e+01 6.309118264e+01 1.035848454e+02 1.035848454e+02 2.889482678e+01 2.889482678e+01 1.180993916e+02 1.180993916e+02 1.30 5.629887736e+01 5.629887736e+01 9.381285794e+01 9.381285794e+01 2.522228788e+01 2.522228788e+01 1.075675280e+02 1.075675280e+02 1.32 5.012414901e+01 5.012414901e+01 8.485376585e+01 8.485376585e+01 2.188308055e+01 2.188308055e+01 9.790395637e+01 9.790395637e+01 1.34 4.452432299e+01 4.452432299e+01 7.666030537e+01 7.666030537e+01 1.885509457e+01 1.885509457e+01 8.901661535e+01 8.901661535e+01 1.36 3.942515238e+01 3.942515238e+01 6.916836189e+01 6.916836189e+01 1.611588898e+01 1.611588898e+01 8.082946956e+01 8.082946956e+01 1.38 3.477268774e+01 3.477268774e+01 6.230269681e+01 6.230269681e+01 1.364379234e+01 1.364379234e+01 7.331303910e+01 7.331303910e+01 1.40 3.050453917e+01 3.050453917e+01 5.598257496e+01 5.598257496e+01 1.139956154e+01 1.139956154e+01 6.643608826e+01 6.643608826e+01 1.42 2.663103037e+01 2.663103037e+01 5.020793349e+01 5.020793349e+01 9.384266475e+00 9.384266475e+00 6.017506498e+01 6.017506498e+01 1.44 2.316340387e+01 2.316340387e+01 4.498244727e+01 4.498244727e+01 7.601716445e+00 7.601716445e+00 5.447823455e+01 5.447823455e+01 1.46 2.009696033e+01 2.009696033e+01 4.029445232e+01 4.029445232e+01 6.048871946e+00 6.048871946e+00 4.930512002e+01 4.930512002e+01 1.48 1.738550303e+01 1.738550303e+01 3.608820232e+01 3.608820232e+01 4.701183904e+00 4.701183904e+00 4.461431051e+01 4.461431051e+01 1.50 1.497042034e+01 1.497042034e+01 3.229501812e+01 3.229501812e+01 3.527743541e+00 3.527743541e+00 4.036261162e+01 4.036261162e+01 1.52 1.282735191e+01 1.282735191e+01 2.888245012e+01 2.888245012e+01 2.515211994e+00 2.515211994e+00 3.650032058e+01 3.650032058e+01 1.54 1.093291923e+01 1.093291923e+01 2.582098667e+01 2.582098667e+01 1.651242291e+00 1.651242291e+00 3.299298736e+01 3.299298736e+01 1.56 9.266646785e+00 9.266646785e+00 2.308286904e+01 2.308286904e+01 9.237025590e-01 9.237025590e-01 2.982986811e+01 2.982986811e+01 1.58 7.821461994e+00 7.821461994e+00 2.064539716e+01 2.064539716e+01 3.222377998e-01 3.222377998e-01 2.699322531e+01 2.699322531e+01 1.60 6.577078843e+00 6.577078843e+00 1.848233466e+01 1.848233466e+01 -1.657296374e-01 -1.657317207e-01 2.445079535e+01 2.445079535e+01 1.62 5.512668115e+00 5.512668115e+00 1.657001548e+01 1.657001548e+01 -5.519168288e-01 -5.519168288e-01 2.218703299e+01 2.218703299e+01 1.64 4.611325707e+00 4.611325707e+00 1.487904622e+01 1.487904622e+01 -8.511831888e-01 -8.511831888e-01 2.017802290e+01 2.017802290e+01 1.66 3.846542839e+00 3.846542839e+00 1.335165721e+01 1.335165721e+01 -1.092790264e+00 -1.092790264e+00 1.839901791e+01 1.839901791e+01 1.68 3.159341972e+00 3.159341972e+00 1.192577908e+01 1.192577908e+01 -1.308230402e+00 -1.308230402e+00 1.677477911e+01 1.677477911e+01 1.70 2.535634679e+00 2.535634679e+00 1.060265523e+01 1.060265523e+01 -1.497052289e+00 -1.497052289e+00 1.526982588e+01 1.526982588e+01 1.72 1.970891562e+00 1.970891562e+00 9.394969594e+00 9.394969594e+00 -1.654363539e+00 -1.654363539e+00 1.386855267e+01 1.386855267e+01 1.74 1.460538672e+00 1.460538672e+00 8.311134374e+00 8.311134374e+00 -1.778588695e+00 -1.778588695e+00 1.256336559e+01 1.256336559e+01 1.76 1.000704123e+00 1.000704123e+00 7.333179515e+00 7.333179515e+00 -1.877168289e+00 -1.877168289e+00 1.134811189e+01 1.134811189e+01 1.78 5.875181415e-01 5.875181415e-01 6.434514873e+00 6.434514873e+00 -1.962041009e+00 -1.962041009e+00 1.022305130e+01 1.022305130e+01 1.80 2.174083194e-01 2.174083194e-01 5.608879474e+00 5.608879474e+00 -2.035197830e+00 -2.035197830e+00 9.176000496e+00 9.176000496e+00 1.82 -1.130592832e-01 -1.130592832e-01 4.850611091e+00 4.850611091e+00 -2.098218302e+00 -2.098218302e+00 8.199687669e+00 8.199687669e+00 1.84 -4.109155954e-01 -4.109155954e-01 4.154452739e+00 4.154452739e+00 -2.152404247e+00 -2.152404247e+00 7.293513489e+00 7.293513489e+00 1.86 -7.017061198e-01 -7.017061198e-01 3.515716360e+00 3.515716360e+00 -2.198795294e+00 -2.198795294e+00 6.457456323e+00 6.457456323e+00 1.88 -9.817890650e-01 -9.817890650e-01 2.929678018e+00 2.929678018e+00 -2.237597233e+00 -2.237597233e+00 5.690638312e+00 5.690638312e+00 1.90 -1.239440114e+00 -1.239440114e+00 2.392218415e+00 2.392218415e+00 -2.268332867e+00 -2.268332867e+00 4.989024903e+00 4.989024903e+00 1.92 -1.463710688e+00 -1.463710688e+00 1.899394602e+00 1.899394602e+00 -2.290676948e+00 -2.290676948e+00 4.338592504e+00 4.338592504e+00 1.94 -1.647253913e+00 -1.647253913e+00 1.447585818e+00 1.447585818e+00 -2.304397249e+00 -2.304397249e+00 3.731922961e+00 3.731922961e+00 1.96 -1.787996042e+00 -1.787996042e+00 1.033623651e+00 1.033623651e+00 -2.309246914e+00 -2.309246914e+00 3.169680185e+00 3.169680185e+00 1.98 -1.899162983e+00 -1.899162983e+00 6.546527204e-01 6.546527204e-01 -2.305088016e+00 -2.305088016e+00 2.652732874e+00 2.652732874e+00 2.00 -1.996731508e+00 -1.996731508e+00 3.084032961e-01 3.084032961e-01 -2.291631740e+00 -2.291631740e+00 2.181195519e+00 2.181195519e+00 2.02 -2.082306964e+00 -2.082306964e+00 -7.035593235e-03 -7.035593235e-03 -2.268625490e+00 -2.268625490e+00 1.753953996e+00 1.753953996e+00 2.04 -2.156886348e+00 -2.156886348e+00 -2.932865373e-01 -2.932865373e-01 -2.235838611e+00 -2.235838611e+00 1.366234737e+00 1.366234737e+00 2.06 -2.222016774e+00 -2.222016774e+00 -5.517781567e-01 -5.517781567e-01 -2.193097163e+00 -2.193097163e+00 1.010516088e+00 1.010516088e+00 2.08 -2.278778032e+00 -2.278778032e+00 -7.838207182e-01 -7.838207182e-01 -2.140278208e+00 -2.140278208e+00 6.846010495e-01 6.846010495e-01 2.10 -2.328187123e+00 -2.328187123e+00 -9.907967118e-01 -9.907967118e-01 -2.077376778e+00 -2.077376778e+00 3.865289377e-01 3.865289377e-01 2.12 -2.371069747e+00 -2.371069747e+00 -1.174051085e+00 -1.174051085e+00 -2.004419034e+00 -2.004419034e+00 1.145928369e-01 1.145928369e-01 2.14 -2.408099834e+00 -2.408099834e+00 -1.335058555e+00 -1.335058555e+00 -1.921517286e+00 -1.921517286e+00 -1.328042729e-01 -1.328042729e-01 2.16 -2.439678406e+00 -2.439678406e+00 -1.489714493e+00 -1.489714493e+00 -1.836000011e+00 -1.836000011e+00 -3.572892573e-01 -3.572892573e-01 2.18 -2.465483794e+00 -2.465483794e+00 -1.643859053e+00 -1.643859053e+00 -1.750188080e+00 -1.750188080e+00 -5.603888927e-01 -5.603888927e-01 2.20 -2.485274246e+00 -2.485274246e+00 -1.790195488e+00 -1.790195488e+00 -1.659892121e+00 -1.659892121e+00 -7.436838669e-01 -7.436838669e-01 2.22 -2.498825972e+00 -2.498825972e+00 -1.920484748e+00 -1.920484748e+00 -1.560583667e+00 -1.560583667e+00 -9.088072716e-01 -9.088072716e-01 2.24 -2.506021240e+00 -2.506021240e+00 -2.027212685e+00 -2.027212685e+00 -1.448422843e+00 -1.448422843e+00 -1.057371599e+00 -1.057371599e+00 2.26 -2.506710057e+00 -2.506710057e+00 -2.105087522e+00 -2.105087522e+00 -1.320977661e+00 -1.320977661e+00 -1.190952562e+00 -1.190952562e+00 2.28 -2.500698263e+00 -2.500698263e+00 -2.152261692e+00 -2.152261692e+00 -1.177742795e+00 -1.177742795e+00 -1.311040115e+00 -1.311040115e+00 2.30 -2.487915818e+00 -2.487915818e+00 -2.172439855e+00 -2.172439855e+00 -1.021694054e+00 -1.021694054e+00 -1.418857926e+00 -1.418857926e+00 2.32 -2.468149299e+00 -2.468149299e+00 -2.181488292e+00 -2.181488292e+00 -8.623733104e-01 -8.623733104e-01 -1.519490219e+00 -1.519490219e+00 2.34 -2.441232727e+00 -2.441232727e+00 -2.183840496e+00 -2.183840496e+00 -7.041690256e-01 -7.041690256e-01 -1.622527100e+00 -1.622527100e+00 2.36 -2.407018169e+00 -2.407018169e+00 -2.181105441e+00 -2.181105441e+00 -5.505709665e-01 -5.505709665e-01 -1.725381571e+00 -1.725381571e+00 2.38 -2.367746639e+00 -2.367746639e+00 -2.173855284e+00 -2.173855284e+00 -4.050434964e-01 -4.050434964e-01 -1.823925843e+00 -1.823925843e+00 2.40 -2.326873547e+00 -2.326873547e+00 -2.162707422e+00 -2.162707422e+00 -2.706449543e-01 -2.706449543e-01 -1.913733833e+00 -1.913733833e+00 2.42 -2.282549403e+00 -2.282549403e+00 -2.148433835e+00 -2.148433835e+00 -1.497167945e-01 -1.497167945e-01 -1.991058112e+00 -1.991058112e+00 2.44 -2.232502777e+00 -2.232502777e+00 -2.131826613e+00 -2.131826613e+00 -4.369679468e-02 -4.369679468e-02 -2.052995648e+00 -2.052995648e+00 2.46 -2.174470488e+00 -2.174470488e+00 -2.113590356e+00 -2.113590356e+00 4.691472357e-02 4.691472357e-02 -2.097704690e+00 -2.097704690e+00 2.48 -2.106480747e+00 -2.106480747e+00 -2.094191178e+00 -2.094191178e+00 1.224545209e-01 1.224545209e-01 -2.126213891e+00 -2.126213891e+00 2.50 -2.027100559e+00 -2.027100559e+00 -2.074174731e+00 -2.074174731e+00 1.839009876e-01 1.839009876e-01 -2.146391963e+00 -2.146391963e+00 2.52 -1.935573113e+00 -1.935573113e+00 -2.053674532e+00 -2.053674532e+00 2.326528240e-01 2.326528240e-01 -2.159482087e+00 -2.159482087e+00 2.54 -1.832264716e+00 -1.832264716e+00 -2.032779648e+00 -2.032779648e+00 2.703215973e-01 2.703215973e-01 -2.165646641e+00 -2.165646641e+00 2.56 -1.721061647e+00 -1.721061647e+00 -2.011488269e+00 -2.011488269e+00 2.985628408e-01 2.985628408e-01 -2.165174804e+00 -2.165174804e+00 2.58 -1.603111492e+00 -1.603111492e+00 -1.989738053e+00 -1.989738053e+00 3.189605422e-01 3.189605422e-01 -2.158467931e+00 -2.158467931e+00 2.60 -1.478882742e+00 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