# 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 = ClCsNa2 # 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 2.743256741e+04 2.743256741e+04 1.30 2.301691531e+04 2.301691531e+04 1.32 1.936595445e+04 1.936595445e+04 1.34 1.633846799e+04 1.633846799e+04 1.36 1.382081471e+04 1.382081471e+04 1.38 1.172113963e+04 1.172113963e+04 1.40 9.965498554e+03 9.965498554e+03 1.42 8.493534540e+03 8.493534540e+03 1.44 7.256333033e+03 7.256333033e+03 1.46 6.213834489e+03 6.213834489e+03 1.48 5.333340065e+03 5.333340065e+03 1.50 4.587873280e+03 4.587873280e+03 1.52 3.955115914e+03 3.955115914e+03 1.54 3.416960891e+03 3.416960891e+03 1.56 2.958242500e+03 2.958242500e+03 1.58 2.566348420e+03 2.566348420e+03 1.60 2.230865163e+03 2.230865163e+03 1.62 1.943064635e+03 1.943064635e+03 1.64 1.695646680e+03 1.695646680e+03 1.66 1.482532808e+03 1.482532808e+03 1.68 1.298616261e+03 1.298616261e+03 1.70 1.139596628e+03 1.139596628e+03 1.72 1.001844891e+03 1.001844891e+03 1.74 8.822936489e+02 8.822936489e+02 1.76 7.783536165e+02 7.783536165e+02 1.78 6.877877562e+02 6.877877562e+02 1.80 6.087557530e+02 6.087557530e+02 1.82 5.396718796e+02 5.396718796e+02 1.84 4.791822944e+02 4.791822944e+02 1.86 4.261260087e+02 4.261260087e+02 1.88 3.795077690e+02 3.795077690e+02 1.90 3.384876820e+02 3.384876820e+02 1.92 3.023335523e+02 3.023335523e+02 1.94 2.704154777e+02 2.704154777e+02 1.96 2.421893978e+02 2.421893978e+02 1.98 2.171741434e+02 2.171741434e+02 2.00 1.949809807e+02 1.949809807e+02 2.02 1.752657223e+02 1.752657223e+02 2.04 1.577240501e+02 1.577240501e+02 2.06 1.420923219e+02 1.420923219e+02 2.08 1.281418947e+02 1.281418947e+02 2.10 1.156719073e+02 1.156719073e+02 2.12 1.045089204e+02 1.045089204e+02 2.14 9.450121743e+01 9.450121743e+01 2.16 8.551701093e+01 8.551701093e+01 2.18 7.744053909e+01 7.744053909e+01 2.20 7.017053886e+01 7.017053886e+01 2.22 6.361832856e+01 6.361832856e+01 2.24 5.770503752e+01 5.770503752e+01 2.26 5.235859894e+01 5.235859894e+01 2.28 4.752360242e+01 4.752360242e+01 2.30 4.314614012e+01 4.314614012e+01 2.32 3.917922423e+01 3.917922423e+01 2.34 3.557998855e+01 3.557998855e+01 2.36 3.231226706e+01 3.231226706e+01 2.38 2.934291944e+01 2.934291944e+01 2.40 2.664237151e+01 2.664237151e+01 2.42 2.418427021e+01 2.418427021e+01 2.44 2.194441370e+01 2.194441370e+01 2.46 1.990080636e+01 1.990080636e+01 2.48 1.803666400e+01 1.803666400e+01 2.50 1.633503697e+01 1.633503697e+01 2.52 1.478066927e+01 1.478066927e+01 2.54 1.335990764e+01 1.335990764e+01 2.56 1.205963093e+01 1.205963093e+01 2.58 1.087003704e+01 1.087003704e+01 2.60 9.781429748e+00 9.781429748e+00 2.62 8.784773545e+00 8.784773545e+00 2.64 7.871936844e+00 7.871936844e+00 2.66 7.035413747e+00 7.035413747e+00 2.68 6.268496511e+00 6.268496511e+00 2.70 5.564821770e+00 5.564821770e+00 2.72 4.918698110e+00 4.918698110e+00 2.74 4.326407033e+00 4.326407033e+00 2.76 3.783444706e+00 3.783444706e+00 2.78 3.285724860e+00 3.285724860e+00 2.80 2.829529370e+00 2.829529370e+00 2.82 2.411434610e+00 2.411434610e+00 2.84 2.028470191e+00 2.028470191e+00 2.86 1.677705806e+00 1.677705806e+00 2.88 1.356758008e+00 1.356758008e+00 2.90 1.063347820e+00 1.063347820e+00 2.92 7.953492317e-01 7.953492317e-01 2.94 5.508264559e-01 5.508264559e-01 2.96 3.280102741e-01 3.280102741e-01 2.98 1.252812237e-01 1.252812237e-01 3.00 -5.891548733e-02 -5.891548733e-02 3.02 -2.258965857e-01 -2.258965857e-01 3.04 -3.771112879e-01 -3.771112879e-01 3.06 -5.134745324e-01 -5.134745324e-01 3.08 -6.360301945e-01 -6.360301945e-01 3.10 -7.457760746e-01 -7.457760746e-01 3.12 -8.436378251e-01 -8.436378251e-01 3.14 -9.304760705e-01 -9.304760705e-01 3.16 -1.007092746e+00 -1.007092746e+00 3.18 -1.074236734e+00 -1.074236734e+00 3.20 -1.132608849e+00 -1.132608849e+00 3.22 -1.182865865e+00 -1.182865865e+00 3.24 -1.225673816e+00 -1.225673816e+00 3.26 -1.261621335e+00 -1.261621335e+00 3.28 -1.291179262e+00 -1.291179262e+00 3.30 -1.314858619e+00 -1.314858619e+00 3.32 -1.333182890e+00 -1.333182890e+00 3.34 -1.346730796e+00 -1.346730796e+00 3.36 -1.355751792e+00 -1.355751792e+00 3.38 -1.360667628e+00 -1.360667628e+00 3.40 -1.361874057e+00 -1.361874057e+00 3.42 -1.359741896e+00 -1.359741896e+00 3.44 -1.354635591e+00 -1.354635591e+00 3.46 -1.346869190e+00 -1.346869190e+00 3.48 -1.336729850e+00 -1.336729850e+00 3.50 -1.324496950e+00 -1.324496950e+00 3.52 -1.310428167e+00 -1.310428167e+00 3.54 -1.294760083e+00 -1.294760083e+00 3.56 -1.277708842e+00 -1.277708842e+00 3.58 -1.259470886e+00 -1.259470886e+00 3.60 -1.240223780e+00 -1.240223780e+00 3.62 -1.220219629e+00 -1.220219629e+00 3.64 -1.199609859e+00 -1.199609859e+00 3.66 -1.178387947e+00 -1.178387947e+00 3.68 -1.156670090e+00 -1.156670090e+00 3.70 -1.134558655e+00 -1.134558655e+00 3.72 -1.112143211e+00 -1.112143211e+00 3.74 -1.089502528e+00 -1.089502528e+00 3.76 -1.066705398e+00 -1.066705398e+00 3.78 -1.043811720e+00 -1.043811720e+00 3.80 -1.020873830e+00 -1.020873830e+00 3.82 -9.979375687e-01 -9.979375687e-01 3.84 -9.750707356e-01 -9.750707356e-01 3.86 -9.522773861e-01 -9.522773861e-01 3.88 -9.295867154e-01 -9.295867154e-01 3.90 -9.070287349e-01 -9.070287349e-01 3.92 -8.846304582e-01 -8.846304582e-01 3.94 -8.624142219e-01 -8.624142219e-01 3.96 -8.404272475e-01 -8.404272475e-01 3.98 -8.187807048e-01 -8.187807048e-01 4.00 -7.973826073e-01 -7.973826073e-01 4.02 -7.762212751e-01 -7.762212751e-01 4.04 -7.555472117e-01 -7.555472117e-01 4.06 -7.351279916e-01 -7.351279916e-01 4.08 -7.149505883e-01 -7.149505883e-01 4.10 -6.950387873e-01 -6.950387873e-01 4.12 -6.754132614e-01 -6.754132614e-01 4.14 -6.560917841e-01 -6.560917841e-01 4.16 -6.370894362e-01 -6.370894362e-01 4.18 -6.184188060e-01 -6.184188060e-01 4.20 -6.000901816e-01 -6.000901816e-01 4.22 -5.821117367e-01 -5.821117367e-01 4.24 -5.644897083e-01 -5.644897083e-01 4.26 -5.472285684e-01 -5.472285684e-01 4.28 -5.303311873e-01 -5.303311873e-01 4.30 -5.137989896e-01 -5.137989896e-01 4.32 -4.976321032e-01 -4.976321032e-01 4.34 -4.818295003e-01 -4.818295003e-01 4.36 -4.663891317e-01 -4.663891317e-01 4.38 -4.513080525e-01 -4.513080525e-01 4.40 -4.365825417e-01 -4.365825417e-01 4.42 -4.222082133e-01 -4.222082133e-01 4.44 -4.081801214e-01 -4.081801214e-01 4.46 -3.944928570e-01 -3.944928570e-01 4.48 -3.811406384e-01 -3.811406384e-01 4.50 -3.681173951e-01 -3.681173951e-01 4.52 -3.554168437e-01 -3.554168437e-01 4.54 -3.430325584e-01 -3.430325584e-01 4.56 -3.309577696e-01 -3.309577696e-01 4.58 -3.191862492e-01 -3.191862492e-01 4.60 -3.077115054e-01 -3.077115054e-01 4.62 -2.965266132e-01 -2.965266132e-01 4.64 -2.856210688e-01 -2.856210688e-01 4.66 -2.749940433e-01 -2.749940433e-01 4.68 -2.646429169e-01 -2.646429169e-01 4.70 -2.545583349e-01 -2.545583349e-01 4.72 -2.447341794e-01 -2.447341794e-01 4.74 -2.351651895e-01 -2.351651895e-01 4.76 -2.258463462e-01 -2.258463462e-01 4.78 -2.167728797e-01 -2.167728797e-01 4.80 -2.079402723e-01 -2.079402723e-01 4.82 -1.993442581e-01 -1.993442581e-01 4.84 -1.909808190e-01 -1.909808190e-01 4.86 -1.828461770e-01 -1.828461770e-01 4.88 -1.749988025e-01 -1.749988025e-01 4.90 -1.675002747e-01 -1.675002747e-01 4.92 -1.601954051e-01 -1.601954051e-01 4.94 -1.530839358e-01 -1.530839358e-01 4.96 -1.461655336e-01 -1.461655336e-01 4.98 -1.394397871e-01 -1.394397871e-01 5.00 -1.329062031e-01 -1.329062031e-01 5.02 -1.265641998e-01 -1.265641998e-01 5.04 -1.204131008e-01 -1.204131008e-01 5.06 -1.144521265e-01 -1.144521265e-01 5.08 -1.086803855e-01 -1.086803855e-01 5.10 -1.030968660e-01 -1.030968660e-01 5.12 -9.770042627e-02 -9.770042627e-02 5.14 -9.248978547e-02 -9.248978547e-02 5.16 -8.746351529e-02 -8.746351529e-02 5.18 -8.263647704e-02 -8.263647704e-02 5.20 -7.802827670e-02 -7.802827670e-02 5.22 -7.359122030e-02 -7.359122030e-02 5.24 -6.932414908e-02 -6.932414908e-02 5.26 -6.522563152e-02 -6.522563152e-02 5.28 -6.129396864e-02 -6.129396864e-02 5.30 -5.752720022e-02 -5.752720022e-02 5.32 -5.392311219e-02 -5.392311219e-02 5.34 -5.047924505e-02 -5.047924505e-02 5.36 -4.719290355e-02 -4.719290355e-02 5.38 -4.406116735e-02 -4.406116735e-02 5.40 -4.108090289e-02 -4.108090289e-02 5.42 -3.824877627e-02 -3.824877627e-02 5.44 -3.556126706e-02 -3.556126706e-02 5.46 -3.301468308e-02 -3.301468308e-02 5.48 -3.060517592e-02 -3.060517592e-02 5.50 -2.832875713e-02 -2.832875713e-02 5.52 -2.618131498e-02 -2.618131498e-02 5.54 -2.415863165e-02 -2.415863165e-02 5.56 -2.225640064e-02 -2.225640064e-02 5.58 -2.047024442e-02 -2.047024442e-02 5.60 -1.880640229e-02 -1.880640229e-02 5.62 -1.728128933e-02 -1.728128933e-02 5.64 -1.585280093e-02 -1.585280093e-02 5.66 -1.451713296e-02 -1.451713296e-02 5.68 -1.327043041e-02 -1.327043041e-02 5.70 -1.210880780e-02 -1.210880780e-02 5.72 -1.102836860e-02 -1.102836860e-02 5.74 -1.002522364e-02 -1.002522364e-02 5.76 -9.095508421e-03 -9.095508421e-03 5.78 -8.235399187e-03 -8.235399187e-03 5.80 -7.441127768e-03 -7.441127768e-03 5.82 -6.708995102e-03 -6.708995102e-03 5.84 -6.035383436e-03 -6.035383436e-03 5.86 -5.416767185e-03 -5.416767185e-03 5.88 -4.849722449e-03 -4.849722449e-03 5.90 -4.330935205e-03 -4.330935205e-03 5.92 -3.857208211e-03 -3.857208211e-03 5.94 -3.425523979e-03 -3.425523979e-03 5.96 -3.033451868e-03 -3.033451868e-03 5.98 -2.677498445e-03 -2.677498445e-03 6.00 -2.354989624e-03 -2.354989624e-03