# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Smirnova-D-E-Kuksin-A-Y-Starikov-S-V-et-al--U-Mo-Xe # implementation = 2013--Smirnova-D-E--U-Mo-Xe--LAMMPS--ipr2 # composition = MoXe # 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 8.710417932e+03 8.710417932e+03 nan nan 0.86 nan nan nan nan 8.080020571e+03 8.080020571e+03 nan nan 0.88 nan nan nan nan 7.495911418e+03 7.495911418e+03 nan nan 0.90 nan nan nan nan 6.941725568e+03 6.941725568e+03 nan nan 0.92 nan nan nan nan 6.460520099e+03 6.460520099e+03 nan nan 0.94 9.571609125e+03 9.571609125e+03 nan nan 6.027745714e+03 6.027745714e+03 nan nan 0.96 8.939320663e+03 8.939320663e+03 nan nan 5.632201898e+03 5.632201898e+03 nan nan 0.98 8.388158791e+03 8.388158791e+03 nan nan 5.264015147e+03 5.264015147e+03 nan nan 1.00 7.876017675e+03 7.876017675e+03 nan nan 4.913129618e+03 4.913129618e+03 nan nan 1.02 7.424424316e+03 7.424424316e+03 nan nan 4.570458583e+03 4.570458583e+03 nan nan 1.04 7.014998401e+03 7.014998401e+03 nan nan 4.231304495e+03 4.231304495e+03 nan nan 1.06 6.637904977e+03 6.637904977e+03 nan nan 3.894838314e+03 3.894838314e+03 nan nan 1.08 6.284354986e+03 6.284354986e+03 8.279044754e+03 8.279044754e+03 3.560435818e+03 3.560435818e+03 8.417487854e+03 8.417487854e+03 1.10 5.947928496e+03 5.947928496e+03 7.775527915e+03 7.775527915e+03 3.227923381e+03 3.227923381e+03 7.905529620e+03 7.905529620e+03 1.12 5.623484102e+03 5.623484102e+03 7.285438590e+03 7.285438590e+03 2.896736088e+03 2.896736088e+03 7.361307009e+03 7.361307009e+03 1.14 5.306943223e+03 5.306943223e+03 6.805651392e+03 6.805651392e+03 2.566529873e+03 2.566529873e+03 6.911787938e+03 6.911787938e+03 1.16 4.996145478e+03 4.996145478e+03 6.332426216e+03 6.332426216e+03 2.236277077e+03 2.236277077e+03 6.503102588e+03 6.503102588e+03 1.18 4.688907548e+03 4.688907548e+03 5.803877317e+03 5.803877317e+03 1.846943526e+03 1.846943526e+03 6.128293689e+03 6.128293689e+03 1.20 4.383780067e+03 4.383780067e+03 5.402682062e+03 5.402682062e+03 1.582954286e+03 1.582954286e+03 5.781235804e+03 5.781235804e+03 1.22 4.080356646e+03 4.080356646e+03 5.046412032e+03 5.046412032e+03 1.362246940e+03 1.362246940e+03 5.457521940e+03 5.457521940e+03 1.24 3.778225045e+03 3.778225045e+03 4.729368961e+03 4.729368961e+03 1.179488889e+03 1.179488889e+03 5.152489109e+03 5.152489109e+03 1.26 3.477307753e+03 3.477307753e+03 4.446084954e+03 4.446084954e+03 1.029462637e+03 1.029462637e+03 4.861756886e+03 4.861756886e+03 1.28 3.177355512e+03 3.177355512e+03 4.191147723e+03 4.191147723e+03 9.070194581e+02 9.070194581e+02 4.582426178e+03 4.582426178e+03 1.30 2.878101644e+03 2.878101644e+03 3.958989871e+03 3.958989871e+03 8.069453069e+02 8.069453069e+02 4.284464582e+03 4.284464582e+03 1.32 2.579444887e+03 2.579444887e+03 3.744401368e+03 3.744401368e+03 7.241884575e+02 7.241884575e+02 4.034699769e+03 4.034699769e+03 1.34 2.280437326e+03 2.280437326e+03 3.544234916e+03 3.544234916e+03 6.555730332e+02 6.555730332e+02 3.801132663e+03 3.801132663e+03 1.36 1.917530474e+03 1.917530474e+03 3.356372191e+03 3.356372191e+03 5.989526631e+02 5.989526631e+02 3.583035397e+03 3.583035397e+03 1.38 1.668509501e+03 1.668509501e+03 3.178589660e+03 3.178589660e+03 5.521550616e+02 5.521550616e+02 3.377432799e+03 3.377432799e+03 1.40 1.452810141e+03 1.452810141e+03 3.008471367e+03 3.008471367e+03 5.129554694e+02 5.129554694e+02 3.177478512e+03 3.177478512e+03 1.42 1.266974903e+03 1.266974903e+03 2.844004857e+03 2.844004857e+03 4.792137372e+02 4.792137372e+02 2.985643073e+03 2.985643073e+03 1.44 1.107624936e+03 1.107624936e+03 2.683039824e+03 2.683039824e+03 4.488094591e+02 4.488094591e+02 2.815045155e+03 2.815045155e+03 1.46 9.714382696e+02 9.714382696e+02 2.523962176e+03 2.523962176e+03 4.201194865e+02 4.201194865e+02 2.655187681e+03 2.655187681e+03 1.48 8.550210077e+02 8.550210077e+02 2.366356514e+03 2.366356514e+03 3.927512622e+02 3.927512622e+02 2.504420188e+03 2.504420188e+03 1.50 7.549345811e+02 7.549345811e+02 2.209920147e+03 2.209920147e+03 3.664619399e+02 3.664619399e+02 2.361556891e+03 2.361556891e+03 1.52 6.678701672e+02 6.678701672e+02 2.054354232e+03 2.054354232e+03 3.410373779e+02 3.410373779e+02 2.225451062e+03 2.225451062e+03 1.54 5.916735690e+02 5.916735690e+02 1.899624142e+03 1.899624142e+03 3.162906900e+02 3.162906900e+02 2.095002312e+03 2.095002312e+03 1.56 5.249176504e+02 5.249176504e+02 1.745436326e+03 1.745436326e+03 2.919945996e+02 2.919945996e+02 1.969118044e+03 1.969118044e+03 1.58 4.662014423e+02 4.662014423e+02 1.591572645e+03 1.591572645e+03 2.679375041e+02 2.679375041e+02 1.846898640e+03 1.846898640e+03 1.60 4.141289485e+02 4.141289485e+02 1.437935524e+03 1.437935524e+03 2.440249431e+02 2.440249431e+02 1.727440288e+03 1.727440288e+03 1.62 3.673087269e+02 3.673087269e+02 1.284498674e+03 1.284498674e+03 2.202421193e+02 2.202421193e+02 1.610088058e+03 1.610088058e+03 1.64 3.243502734e+02 3.243502734e+02 1.130813922e+03 1.130813922e+03 1.965768532e+02 1.965768532e+02 1.494461791e+03 1.494461791e+03 1.66 2.838608177e+02 2.838608177e+02 9.421049880e+02 9.421049880e+02 1.730315956e+02 1.730315956e+02 1.380257880e+03 1.380257880e+03 1.68 2.446993967e+02 2.446993967e+02 8.043118404e+02 8.043118404e+02 1.495987832e+02 1.495987832e+02 1.267219308e+03 1.267219308e+03 1.70 2.069066471e+02 2.069066471e+02 6.785900803e+02 6.785900803e+02 1.265035568e+02 1.265035568e+02 1.155548516e+03 1.155548516e+03 1.72 1.649734341e+02 1.649734341e+02 5.568894264e+02 5.568894264e+02 1.001646076e+02 1.001646076e+02 1.037945582e+03 1.037945582e+03 1.74 1.357942338e+02 1.357942338e+02 4.610012176e+02 4.610012176e+02 8.191872079e+01 8.191872079e+01 9.368303830e+02 9.368303830e+02 1.76 1.117822937e+02 1.117822937e+02 3.800496364e+02 3.800496364e+02 6.677950794e+01 6.677950794e+01 8.420977615e+02 8.420977615e+02 1.78 9.232196978e+01 9.232196978e+01 3.124561502e+02 3.124561502e+02 5.442730726e+01 5.442730726e+01 7.530660055e+02 7.530660055e+02 1.80 7.679699004e+01 7.679699004e+01 2.566136514e+02 2.566136514e+02 4.453348857e+01 4.453348857e+01 6.690691365e+02 6.690691365e+02 1.82 6.460057819e+01 6.460057819e+01 2.109355535e+02 2.109355535e+02 3.677186283e+01 3.677186283e+01 5.894432026e+02 5.894432026e+02 1.84 5.516824070e+01 5.516824070e+01 1.739198053e+02 1.739198053e+02 3.083818399e+01 3.083818399e+01 4.872455775e+02 4.872455775e+02 1.86 4.799054710e+01 4.799054710e+01 1.440620823e+02 1.440620823e+02 2.641118492e+01 2.641118492e+01 4.213503593e+02 4.213503593e+02 1.88 4.257215666e+01 4.257215666e+01 1.201355437e+02 1.201355437e+02 2.315781354e+01 2.315781354e+01 3.634920821e+02 3.634920821e+02 1.90 3.845279544e+01 3.845279544e+01 1.011044952e+02 1.011044952e+02 2.074895464e+01 2.074895464e+01 3.132708514e+02 3.132708514e+02 1.92 3.514632875e+01 3.514632875e+01 8.593781240e+01 8.593781240e+01 1.885930584e+01 1.885930584e+01 2.695954827e+02 2.695954827e+02 1.94 3.220535352e+01 3.220535352e+01 7.366940019e+01 7.366940019e+01 1.719575440e+01 1.719575440e+01 2.314385717e+02 2.314385717e+02 1.96 2.949046627e+01 2.949046627e+01 6.374341935e+01 6.374341935e+01 1.566782213e+01 1.566782213e+01 1.981682635e+02 1.981682635e+02 1.98 2.699442048e+01 2.699442048e+01 5.577446197e+01 5.577446197e+01 1.426849446e+01 1.426849446e+01 1.693108482e+02 1.693108482e+02 2.00 2.470410575e+01 2.470410575e+01 4.937814273e+01 4.937814273e+01 1.299079459e+01 1.299079459e+01 1.443948941e+02 1.443948941e+02 2.02 2.258126878e+01 2.258126878e+01 4.415724038e+01 4.415724038e+01 1.182868081e+01 1.182868081e+01 1.229698505e+02 1.229698505e+02 2.04 2.059799214e+01 2.059799214e+01 3.970146334e+01 3.970146334e+01 1.075715540e+01 1.075715540e+01 1.045888448e+02 1.045888448e+02 2.06 1.876035431e+01 1.876035431e+01 3.574651676e+01 3.574651676e+01 9.751131370e+00 9.751131370e+00 8.879401682e+01 8.879401682e+01 2.08 1.708115246e+01 1.708115246e+01 3.222472113e+01 3.222472113e+01 8.810048819e+00 8.810048819e+00 7.521259720e+01 7.521259720e+01 2.10 1.555930782e+01 1.555930782e+01 2.911759734e+01 2.911759734e+01 7.942636689e+00 7.942636689e+00 6.363723078e+01 6.363723078e+01 2.12 1.415046213e+01 1.415046213e+01 2.635274817e+01 2.635274817e+01 7.144164555e+00 7.144164555e+00 5.384215265e+01 5.384215265e+01 2.14 1.285920420e+01 1.285920420e+01 2.392682724e+01 2.392682724e+01 6.408499406e+00 6.408499406e+00 4.567001998e+01 4.567001998e+01 2.16 1.167835765e+01 1.167835765e+01 2.176514813e+01 2.176514813e+01 5.729728336e+00 5.729728336e+00 3.891318735e+01 3.891318735e+01 2.18 1.060483316e+01 1.060483316e+01 1.977791078e+01 1.977791078e+01 5.105134548e+00 5.105134548e+00 3.338783876e+01 3.338783876e+01 2.20 9.625046435e+00 9.625046435e+00 1.800784148e+01 1.800784148e+01 4.532917048e+00 4.532917048e+00 2.885109882e+01 2.885109882e+01 2.22 8.717451309e+00 8.717451309e+00 1.646456851e+01 1.646456851e+01 4.011661289e+00 4.011661289e+00 2.516158087e+01 2.516158087e+01 2.24 7.888644077e+00 7.888644077e+00 1.504181692e+01 1.504181692e+01 3.541251399e+00 3.541251399e+00 2.220950879e+01 2.220950879e+01 2.26 7.136290034e+00 7.136290034e+00 1.371973954e+01 1.371973954e+01 3.118528890e+00 3.118528890e+00 1.975105337e+01 1.975105337e+01 2.28 6.453914144e+00 6.453914144e+00 1.250728692e+01 1.250728692e+01 2.739105454e+00 2.739105454e+00 1.758331538e+01 1.758331538e+01 2.30 5.834542279e+00 5.834542279e+00 1.138888598e+01 1.138888598e+01 2.398715421e+00 2.398715421e+00 1.568190033e+01 1.568190033e+01 2.32 5.269906857e+00 5.269906857e+00 1.035375425e+01 1.035375425e+01 2.094396193e+00 2.094396193e+00 1.402165832e+01 1.402165832e+01 2.34 4.750741747e+00 4.750741747e+00 9.411138112e+00 9.411138112e+00 1.824666799e+00 1.824666799e+00 1.256155024e+01 1.256155024e+01 2.36 4.268554923e+00 4.268554923e+00 8.541979096e+00 8.541979096e+00 1.587570082e+00 1.587570082e+00 1.126881253e+01 1.126881253e+01 2.38 3.818088324e+00 3.818088324e+00 7.750923240e+00 7.750923240e+00 1.382229567e+00 1.382229567e+00 1.012401388e+01 1.012401388e+01 2.40 3.397536895e+00 3.397536895e+00 7.041923037e+00 7.041923037e+00 1.207687541e+00 1.207687541e+00 9.120432623e+00 9.120432623e+00 2.42 3.005986428e+00 3.005986428e+00 6.400324785e+00 6.400324785e+00 1.058527492e+00 1.058527492e+00 8.231436360e+00 8.231436360e+00 2.44 2.644225843e+00 2.644225843e+00 5.807702887e+00 5.807702887e+00 9.286473183e-01 9.286473183e-01 7.447096023e+00 7.447096023e+00 2.46 2.314525439e+00 2.314525439e+00 5.246161517e+00 5.246161517e+00 8.121386898e-01 8.121386898e-01 6.747000865e+00 6.747000865e+00 2.48 2.018034328e+00 2.018034328e+00 4.712248480e+00 4.712248480e+00 7.066067892e-01 7.066067892e-01 6.107237175e+00 6.107237175e+00 2.50 1.755259747e+00 1.755259747e+00 4.215227501e+00 4.215227501e+00 6.139457007e-01 6.139457007e-01 5.515245486e+00 5.515245486e+00 2.52 1.525186900e+00 1.525186900e+00 3.754158692e+00 3.754158692e+00 5.340448705e-01 5.340448705e-01 4.965985065e+00 4.965985065e+00 2.54 1.324761518e+00 1.324761518e+00 3.328989727e+00 3.328989727e+00 4.665742998e-01 4.665742998e-01 4.457066821e+00 4.457066821e+00 2.56 1.144981659e+00 1.144981659e+00 2.939091316e+00 2.939091316e+00 4.101921012e-01 4.101921012e-01 3.988012751e+00 3.988012751e+00 2.58 9.791449362e-01 9.791449362e-01 2.582580411e+00 2.582580411e+00 3.628136035e-01 3.628136035e-01 3.559227680e+00 3.559227680e+00 2.60 8.216676703e-01 8.216676703e-01 2.257842380e+00 2.257842380e+00 3.222157845e-01 3.222157845e-01 3.170618408e+00 3.170618408e+00 2.62 6.729235967e-01 6.729235967e-01 1.963869842e+00 1.963869842e+00 2.868652657e-01 2.868652657e-01 2.820472553e+00 2.820472553e+00 2.64 5.363700155e-01 5.363700155e-01 1.699541403e+00 1.699541403e+00 2.559227372e-01 2.559227372e-01 2.504596426e+00 2.504596426e+00 2.66 4.172217398e-01 4.172217398e-01 1.462720163e+00 1.462720163e+00 2.289201269e-01 2.289201269e-01 2.219080419e+00 2.219080419e+00 2.68 3.216630991e-01 3.216630991e-01 1.251344681e+00 1.251344681e+00 2.061372532e-01 2.061372532e-01 1.960095795e+00 1.960095795e+00 2.70 2.530142963e-01 2.530142963e-01 1.062446680e+00 1.062446680e+00 1.866514995e-01 1.866514995e-01 1.723905995e+00 1.723905995e+00 2.72 2.076789492e-01 2.076789492e-01 8.930675014e-01 8.930675014e-01 1.690200068e-01 1.690200068e-01 1.511594481e+00 1.511594481e+00 2.74 1.812491110e-01 1.812491110e-01 7.417403269e-01 7.417403269e-01 1.549112892e-01 1.549112892e-01 1.321937625e+00 1.321937625e+00 2.76 1.689844774e-01 1.689844774e-01 6.077133392e-01 6.077133392e-01 1.465905786e-01 1.465905786e-01 1.153320432e+00 1.153320432e+00 2.78 1.672272819e-01 1.672272819e-01 4.913680481e-01 4.913680481e-01 1.456881394e-01 1.456881394e-01 1.003877011e+00 1.003877011e+00 2.80 1.771655851e-01 1.771655851e-01 3.938561006e-01 3.938561006e-01 1.530095940e-01 1.530095940e-01 8.709317970e-01 8.709317970e-01 2.82 1.968480605e-01 1.968480605e-01 3.157991509e-01 3.157991509e-01 1.681083181e-01 1.681083181e-01 7.523997783e-01 7.523997783e-01 2.84 2.229703242e-01 2.229703242e-01 2.569142527e-01 2.569142527e-01 1.892625985e-01 1.892625985e-01 6.459230349e-01 6.459230349e-01 2.86 2.517671142e-01 2.517671142e-01 2.162308361e-01 2.162308361e-01 2.145211654e-01 2.145211654e-01 5.487034005e-01 5.487034005e-01 2.88 2.786994620e-01 2.786994620e-01 1.919375533e-01 1.919375533e-01 2.417719278e-01 2.417719278e-01 4.588930565e-01 4.588930565e-01 2.90 3.001622772e-01 3.001622772e-01 1.812939113e-01 1.812939113e-01 2.689065268e-01 2.689065268e-01 3.750170405e-01 3.750170405e-01 2.92 3.141131005e-01 3.141131005e-01 1.808515801e-01 1.808515801e-01 2.942636895e-01 2.942636895e-01 2.956390717e-01 2.956390717e-01 2.94 3.190420684e-01 3.190420684e-01 1.852198424e-01 1.852198424e-01 3.156500250e-01 3.156500250e-01 2.201260796e-01 2.201260796e-01 2.96 3.138165096e-01 3.138165096e-01 1.879189675e-01 1.879189675e-01 3.306853079e-01 3.306853079e-01 1.481604094e-01 1.481604094e-01 2.98 2.978157098e-01 2.978157098e-01 1.820881398e-01 1.820881398e-01 3.370244106e-01 3.370244106e-01 7.983759567e-02 7.983759567e-02 3.00 2.715670125e-01 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