# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Zhou-X-W-Doty-F-P-Yang-P--Li-Na-K-Rb-Cs-F-Cl-Br-I # implementation = 2011--Zhou-X-W--Li-Na-K-Rb-Cs-F-Cl-Br-I--LAMMPS--ipr1 # composition = CsIdLi2 # 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 L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 nan nan 0.88 nan nan 0.90 nan nan 0.92 nan nan 0.94 nan nan 0.96 nan nan 0.98 nan nan 1.00 nan nan 1.02 nan nan 1.04 nan nan 1.06 nan nan 1.08 nan nan 1.10 nan nan 1.12 nan nan 1.14 nan nan 1.16 nan nan 1.18 nan nan 1.20 nan nan 1.22 nan nan 1.24 nan nan 1.26 nan nan 1.28 nan nan 1.30 nan nan 1.32 nan nan 1.34 nan nan 1.36 nan nan 1.38 1.697181354e+06 1.697181354e+06 1.40 1.324744589e+06 1.324744589e+06 1.42 1.037790844e+06 1.037790844e+06 1.44 8.158650040e+05 8.158650040e+05 1.46 6.436003531e+05 6.436003531e+05 1.48 5.094060102e+05 5.094060102e+05 1.50 4.045044778e+05 4.045044778e+05 1.52 3.222235585e+05 3.222235585e+05 1.54 2.574721952e+05 2.574721952e+05 1.56 2.063517720e+05 2.063517720e+05 1.58 1.658660443e+05 1.658660443e+05 1.60 1.337046879e+05 1.337046879e+05 1.62 1.080798361e+05 1.080798361e+05 1.64 8.760351462e+04 8.760351462e+04 1.66 7.119473794e+04 7.119473794e+04 1.68 5.800897960e+04 5.800897960e+04 1.70 4.738452667e+04 4.738452667e+04 1.72 3.880121206e+04 3.880121206e+04 1.74 3.184893709e+04 3.184893709e+04 1.76 2.620356396e+04 2.620356396e+04 1.78 2.160813026e+04 2.160813026e+04 1.80 1.785833371e+04 1.785833371e+04 1.82 1.479135195e+04 1.479135195e+04 1.84 1.227708104e+04 1.227708104e+04 1.86 1.021123642e+04 1.021123642e+04 1.88 8.510125195e+03 8.510125195e+03 1.90 7.106345950e+03 7.106345950e+03 1.92 5.945487403e+03 5.945487403e+03 1.94 4.983539274e+03 4.983539274e+03 1.96 4.184805131e+03 4.184805131e+03 1.98 3.520280127e+03 3.520280127e+03 2.00 2.966345551e+03 2.966345551e+03 2.02 2.503738689e+03 2.503738689e+03 2.04 2.116693563e+03 2.116693563e+03 2.06 1.792281235e+03 1.792281235e+03 2.08 1.519885041e+03 1.519885041e+03 2.10 1.290775190e+03 1.290775190e+03 2.12 1.097747011e+03 1.097747011e+03 2.14 9.348510849e+02 9.348510849e+02 2.16 7.971632524e+02 7.971632524e+02 2.18 6.805901394e+02 6.805901394e+02 2.20 5.817468444e+02 5.817468444e+02 2.22 4.978166968e+02 4.978166968e+02 2.24 4.264460866e+02 4.264460866e+02 2.26 3.656685491e+02 3.656685491e+02 2.28 3.138402791e+02 3.138402791e+02 2.30 2.695839565e+02 2.695839565e+02 2.32 2.317438191e+02 2.317438191e+02 2.34 1.993485548e+02 1.993485548e+02 2.36 1.715799886e+02 1.715799886e+02 2.38 1.477494140e+02 1.477494140e+02 2.40 1.272731867e+02 1.272731867e+02 2.42 1.096577210e+02 1.096577210e+02 2.44 9.449061746e+01 9.449061746e+01 2.46 8.141811346e+01 8.141811346e+01 2.48 7.014023021e+01 7.014023021e+01 2.50 6.039954101e+01 6.039954101e+01 2.52 5.198087546e+01 5.198087546e+01 2.54 4.469888029e+01 4.469888029e+01 2.56 3.839504565e+01 3.839504565e+01 2.58 3.293423036e+01 3.293423036e+01 2.60 2.820050922e+01 2.820050922e+01 2.62 2.409470856e+01 2.409470856e+01 2.64 2.053167128e+01 2.053167128e+01 2.66 1.743831613e+01 1.743831613e+01 2.68 1.475165445e+01 1.475165445e+01 2.70 1.241736150e+01 1.241736150e+01 2.72 1.038748309e+01 1.038748309e+01 2.74 8.622140282e+00 8.622140282e+00 2.76 7.087473983e+00 7.087473983e+00 2.78 5.753896929e+00 5.753896929e+00 2.80 4.595327718e+00 4.595327718e+00 2.82 3.589045777e+00 3.589045777e+00 2.84 2.715479773e+00 2.715479773e+00 2.86 1.957870632e+00 1.957870632e+00 2.88 1.301576752e+00 1.301576752e+00 2.90 7.336626012e-01 7.336626012e-01 2.92 2.429830240e-01 2.429830240e-01 2.94 -1.801536150e-01 -1.801536150e-01 2.96 -5.442109298e-01 -5.442109298e-01 2.98 -8.565580844e-01 -8.565580844e-01 3.00 -1.124508077e+00 -1.124508077e+00 3.02 -1.352798126e+00 -1.352798126e+00 3.04 -1.546315355e+00 -1.546315355e+00 3.06 -1.709260490e+00 -1.709260490e+00 3.08 -1.845387291e+00 -1.845387291e+00 3.10 -1.958024170e+00 -1.958024170e+00 3.12 -2.050089192e+00 -2.050089192e+00 3.14 -2.124142530e+00 -2.124142530e+00 3.16 -2.182431075e+00 -2.182431075e+00 3.18 -2.226962622e+00 -2.226962622e+00 3.20 -2.259466400e+00 -2.259466400e+00 3.22 -2.281529320e+00 -2.281529320e+00 3.24 -2.294434054e+00 -2.294434054e+00 3.26 -2.299468076e+00 -2.299468076e+00 3.28 -2.297583822e+00 -2.297583822e+00 3.30 -2.289488135e+00 -2.289488135e+00 3.32 -2.276017623e+00 -2.276017623e+00 3.34 -2.257907183e+00 -2.257907183e+00 3.36 -2.235736415e+00 -2.235736415e+00 3.38 -2.210009420e+00 -2.210009420e+00 3.40 -2.181206114e+00 -2.181206114e+00 3.42 -2.149747616e+00 -2.149747616e+00 3.44 -2.116004030e+00 -2.116004030e+00 3.46 -2.080301327e+00 -2.080301327e+00 3.48 -2.042927406e+00 -2.042927406e+00 3.50 -2.004137421e+00 -2.004137421e+00 3.52 -1.964153628e+00 -1.964153628e+00 3.54 -1.923183315e+00 -1.923183315e+00 3.56 -1.881410395e+00 -1.881410395e+00 3.58 -1.838999822e+00 -1.838999822e+00 3.60 -1.796101280e+00 -1.796101280e+00 3.62 -1.752851543e+00 -1.752851543e+00 3.64 -1.709384476e+00 -1.709384476e+00 3.66 -1.665813568e+00 -1.665813568e+00 3.68 -1.622237394e+00 -1.622237394e+00 3.70 -1.578755831e+00 -1.578755831e+00 3.72 -1.535622776e+00 -1.535622776e+00 3.74 -1.492770831e+00 -1.492770831e+00 3.76 -1.450237818e+00 -1.450237818e+00 3.78 -1.408102721e+00 -1.408102721e+00 3.80 -1.366437822e+00 -1.366437822e+00 3.82 -1.325308874e+00 -1.325308874e+00 3.84 -1.284801587e+00 -1.284801587e+00 3.86 -1.244937503e+00 -1.244937503e+00 3.88 -1.205762020e+00 -1.205762020e+00 3.90 -1.167317212e+00 -1.167317212e+00 3.92 -1.129638893e+00 -1.129638893e+00 3.94 -1.092756833e+00 -1.092756833e+00 3.96 -1.056695001e+00 -1.056695001e+00 3.98 -1.021471844e+00 -1.021471844e+00 4.00 -9.871005955e-01 -9.871005955e-01 4.02 -9.536705175e-01 -9.536705175e-01 4.04 -9.211017632e-01 -9.211017632e-01 4.06 -8.893841668e-01 -8.893841668e-01 4.08 -8.585153318e-01 -8.585153318e-01 4.10 -8.284894278e-01 -8.284894278e-01 4.12 -7.992976254e-01 -7.992976254e-01 4.14 -7.709285261e-01 -7.709285261e-01 4.16 -7.433685775e-01 -7.433685775e-01 4.18 -7.166024716e-01 -7.166024716e-01 4.20 -6.906135169e-01 -6.906135169e-01 4.22 -6.653839837e-01 -6.653839837e-01 4.24 -6.408954167e-01 -6.408954167e-01 4.26 -6.171289146e-01 -6.171289146e-01 4.28 -5.940893219e-01 -5.940893219e-01 4.30 -5.717534744e-01 -5.717534744e-01 4.32 -5.500758032e-01 -5.500758032e-01 4.34 -5.290383555e-01 -5.290383555e-01 4.36 -5.086237867e-01 -5.086237867e-01 4.38 -4.888151674e-01 -4.888151674e-01 4.40 -4.695960435e-01 -4.695960435e-01 4.42 -4.509505368e-01 -4.509505368e-01 4.44 -4.328633732e-01 -4.328633732e-01 4.46 -4.153198935e-01 -4.153198935e-01 4.48 -3.983060525e-01 -3.983060525e-01 4.50 -3.818951128e-01 -3.818951128e-01 4.52 -3.659993642e-01 -3.659993642e-01 4.54 -3.505728941e-01 -3.505728941e-01 4.56 -3.356077264e-01 -3.356077264e-01 4.58 -3.210958287e-01 -3.210958287e-01 4.60 -3.070291452e-01 -3.070291452e-01 4.62 -2.933996255e-01 -2.933996255e-01 4.64 -2.801992506e-01 -2.801992506e-01 4.66 -2.674199858e-01 -2.674199858e-01 4.68 -2.550534521e-01 -2.550534521e-01 4.70 -2.430924708e-01 -2.430924708e-01 4.72 -2.315293180e-01 -2.315293180e-01 4.74 -2.203563729e-01 -2.203563729e-01 4.76 -2.095661214e-01 -2.095661214e-01 4.78 -1.991511564e-01 -1.991511564e-01 4.80 -1.891041755e-01 -1.891041755e-01 4.82 -1.794179767e-01 -1.794179767e-01 4.84 -1.700854511e-01 -1.700854511e-01 4.86 -1.610995743e-01 -1.610995743e-01 4.88 -1.524533958e-01 -1.524533958e-01 4.90 -1.441400282e-01 -1.441400282e-01 4.92 -1.361526340e-01 -1.361526340e-01 4.94 -1.284844136e-01 -1.284844136e-01 4.96 -1.211282247e-01 -1.211282247e-01 4.98 -1.140761036e-01 -1.140761036e-01 5.00 -1.073231000e-01 -1.073231000e-01 5.02 -1.008624174e-01 -1.008624174e-01 5.04 -9.468723949e-02 -9.468723949e-02 5.06 -8.879072092e-02 -8.879072092e-02 5.08 -8.316597940e-02 -8.316597940e-02 5.10 -7.780608958e-02 -7.780608958e-02 5.12 -7.270407862e-02 -7.270407862e-02 5.14 -6.785292348e-02 -6.785292348e-02 5.16 -6.324555010e-02 -6.324555010e-02 5.18 -5.887579468e-02 -5.887579468e-02 5.20 -5.473581657e-02 -5.473581657e-02 5.22 -5.081786824e-02 -5.081786824e-02 5.24 -4.712076414e-02 -4.712076414e-02 5.26 -4.370637016e-02 -4.370637016e-02 5.28 -4.048063712e-02 -4.048063712e-02 5.30 -3.743758050e-02 -3.743758050e-02 5.32 -3.457111386e-02 -3.457111386e-02 5.34 -3.187504566e-02 -3.187504566e-02 5.36 -2.934310228e-02 -2.934310228e-02 5.38 -2.696895121e-02 -2.696895121e-02 5.40 -2.474622407e-02 -2.474622407e-02 5.42 -2.266853934e-02 -2.266853934e-02 5.44 -2.072952453e-02 -2.072952453e-02 5.46 -1.892283775e-02 -1.892283775e-02 5.48 -1.724218840e-02 -1.724218840e-02 5.50 -1.568135690e-02 -1.568135690e-02 5.52 -1.423421323e-02 -1.423421323e-02 5.54 -1.289473439e-02 -1.289473439e-02 5.56 -1.165702040e-02 -1.165702040e-02 5.58 -1.051530903e-02 -1.051530903e-02 5.60 -9.463988988e-03 -9.463988988e-03 5.62 -8.497611711e-03 -8.497611711e-03 5.64 -7.610901603e-03 -7.610901603e-03 5.66 -6.798764789e-03 -6.798764789e-03 5.68 -6.056296379e-03 -6.056296379e-03 5.70 -5.378786265e-03 -5.378786265e-03 5.72 -4.761723497e-03 -4.761723497e-03 5.74 -4.209332805e-03 -4.209332805e-03 5.76 -3.726139612e-03 -3.726139612e-03 5.78 -3.287515687e-03 -3.287515687e-03 5.80 -2.890154656e-03 -2.890154656e-03 5.82 -2.530914844e-03 -2.530914844e-03 5.84 -2.206819542e-03 -2.206819542e-03 5.86 -1.915056204e-03 -1.915056204e-03 5.88 -1.652974673e-03 -1.652974673e-03 5.90 -1.418084542e-03 -1.418084542e-03 5.92 -1.208051749e-03 -1.208051749e-03 5.94 -1.020694495e-03 -1.020694495e-03 5.96 -8.539785897e-04 -8.539785897e-04 5.98 -7.060123174e-04 -7.060123174e-04 6.00 -5.750409066e-04 -5.750409066e-04