# 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 = CsK2Na # 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 1.750893837e+03 1.750893837e+03 1.26 1.641454044e+03 1.641454044e+03 1.28 1.539688939e+03 1.539688939e+03 1.30 1.444980395e+03 1.444980395e+03 1.32 1.356768544e+03 1.356768544e+03 1.34 1.274542692e+03 1.274542692e+03 1.36 1.197839717e+03 1.197839717e+03 1.38 1.126239300e+03 1.126239300e+03 1.40 1.059357453e+03 1.059357453e+03 1.42 9.968413833e+02 9.968413833e+02 1.44 9.383701416e+02 9.383701416e+02 1.46 8.836483094e+02 8.836483094e+02 1.48 8.324071827e+02 8.324071827e+02 1.50 7.843967758e+02 7.843967758e+02 1.52 7.393889667e+02 7.393889667e+02 1.54 6.971733252e+02 6.971733252e+02 1.56 6.575576280e+02 6.575576280e+02 1.58 6.203627622e+02 6.203627622e+02 1.60 5.854232188e+02 5.854232188e+02 1.62 5.525859241e+02 5.525859241e+02 1.64 5.217094647e+02 5.217094647e+02 1.66 4.926635432e+02 4.926635432e+02 1.68 4.653295098e+02 4.653295098e+02 1.70 4.395959198e+02 4.395959198e+02 1.72 4.153593730e+02 4.153593730e+02 1.74 3.925247464e+02 3.925247464e+02 1.76 3.710033355e+02 3.710033355e+02 1.78 3.507124869e+02 3.507124869e+02 1.80 3.315759970e+02 3.315759970e+02 1.82 3.135233272e+02 3.135233272e+02 1.84 2.964881688e+02 2.964881688e+02 1.86 2.804082930e+02 2.804082930e+02 1.88 2.652270412e+02 2.652270412e+02 1.90 2.508906079e+02 2.508906079e+02 1.92 2.373487201e+02 2.373487201e+02 1.94 2.245542276e+02 2.245542276e+02 1.96 2.124629367e+02 2.124629367e+02 1.98 2.010344284e+02 2.010344284e+02 2.00 1.902295977e+02 1.902295977e+02 2.02 1.800134356e+02 1.800134356e+02 2.04 1.703517513e+02 1.703517513e+02 2.06 1.612124272e+02 1.612124272e+02 2.08 1.525660290e+02 1.525660290e+02 2.10 1.443843556e+02 1.443843556e+02 2.12 1.366409269e+02 1.366409269e+02 2.14 1.293108733e+02 1.293108733e+02 2.16 1.223708245e+02 1.223708245e+02 2.18 1.157986750e+02 1.157986750e+02 2.20 1.095740977e+02 1.095740977e+02 2.22 1.036775848e+02 1.036775848e+02 2.24 9.809095066e+01 9.809095066e+01 2.26 9.279732523e+01 9.279732523e+01 2.28 8.778073845e+01 8.778073845e+01 2.30 8.302641948e+01 8.302641948e+01 2.32 7.852045537e+01 7.852045537e+01 2.34 7.424968126e+01 7.424968126e+01 2.36 7.020170412e+01 7.020170412e+01 2.38 6.636488981e+01 6.636488981e+01 2.40 6.272830222e+01 6.272830222e+01 2.42 5.928164644e+01 5.928164644e+01 2.44 5.601521600e+01 5.601521600e+01 2.46 5.291984381e+01 5.291984381e+01 2.48 4.998663673e+01 4.998663673e+01 2.50 4.720753720e+01 4.720753720e+01 2.52 4.457470490e+01 4.457470490e+01 2.54 4.208099959e+01 4.208099959e+01 2.56 3.971933830e+01 3.971933830e+01 2.58 3.748298555e+01 3.748298555e+01 2.60 3.536553000e+01 3.536553000e+01 2.62 3.336086412e+01 3.336086412e+01 2.64 3.146316662e+01 3.146316662e+01 2.66 2.966666757e+01 2.966666757e+01 2.68 2.796636160e+01 2.796636160e+01 2.70 2.635691997e+01 2.635691997e+01 2.72 2.483378270e+01 2.483378270e+01 2.74 2.339227732e+01 2.339227732e+01 2.76 2.202806338e+01 2.202806338e+01 2.78 2.073717362e+01 2.073717362e+01 2.80 1.951561553e+01 1.951561553e+01 2.82 1.835958142e+01 1.835958142e+01 2.84 1.726553666e+01 1.726553666e+01 2.86 1.623009190e+01 1.623009190e+01 2.88 1.525004310e+01 1.525004310e+01 2.90 1.432236425e+01 1.432236425e+01 2.92 1.344420024e+01 1.344420024e+01 2.94 1.261285959e+01 1.261285959e+01 2.96 1.182580732e+01 1.182580732e+01 2.98 1.108065762e+01 1.108065762e+01 3.00 1.037516647e+01 1.037516647e+01 3.02 9.707224246e+00 9.707224246e+00 3.04 9.074848181e+00 9.074848181e+00 3.06 8.476145987e+00 8.476145987e+00 3.08 7.909355001e+00 7.909355001e+00 3.10 7.372888014e+00 7.372888014e+00 3.12 6.865191475e+00 6.865191475e+00 3.14 6.384803202e+00 6.384803202e+00 3.16 5.930345606e+00 5.930345606e+00 3.18 5.500505479e+00 5.500505479e+00 3.20 5.094025876e+00 5.094025876e+00 3.22 4.709805846e+00 4.709805846e+00 3.24 4.346742326e+00 4.346742326e+00 3.26 4.003789587e+00 4.003789587e+00 3.28 3.679954839e+00 3.679954839e+00 3.30 3.374294286e+00 3.374294286e+00 3.32 3.085909611e+00 3.085909611e+00 3.34 2.813944863e+00 2.813944863e+00 3.36 2.557583729e+00 2.557583729e+00 3.38 2.316047131e+00 2.316047131e+00 3.40 2.088591142e+00 2.088591142e+00 3.42 1.874505162e+00 1.874505162e+00 3.44 1.673110326e+00 1.673110326e+00 3.46 1.483758106e+00 1.483758106e+00 3.48 1.305738600e+00 1.305738600e+00 3.50 1.138484160e+00 1.138484160e+00 3.52 9.815407732e-01 9.815407732e-01 3.54 8.341257408e-01 8.341257408e-01 3.56 6.958825830e-01 6.958825830e-01 3.58 5.664607646e-01 5.664607646e-01 3.60 4.453764974e-01 4.453764974e-01 3.62 3.321721382e-01 3.321721382e-01 3.64 2.264149420e-01 2.264149420e-01 3.66 1.276958643e-01 1.276958643e-01 3.68 3.562840830e-02 3.562840830e-02 3.70 -5.015248876e-02 -5.015248876e-02 3.72 -1.299915340e-01 -1.299915340e-01 3.74 -2.042141253e-01 -2.042141253e-01 3.76 -2.731273677e-01 -2.731273677e-01 3.78 -3.370210607e-01 -3.370210607e-01 3.80 -3.961686582e-01 -3.961686582e-01 3.82 -4.508282010e-01 -4.508282010e-01 3.84 -5.012706885e-01 -5.012706885e-01 3.86 -5.476943820e-01 -5.476943820e-01 3.88 -5.903137703e-01 -5.903137703e-01 3.90 -6.293354067e-01 -6.293354067e-01 3.92 -6.649543304e-01 -6.649543304e-01 3.94 -6.973548425e-01 -6.973548425e-01 3.96 -7.267225558e-01 -7.267225558e-01 3.98 -7.532575699e-01 -7.532575699e-01 4.00 -7.770581825e-01 -7.770581825e-01 4.02 -7.982744074e-01 -7.982744074e-01 4.04 -8.170484709e-01 -8.170484709e-01 4.06 -8.335153413e-01 -8.335153413e-01 4.08 -8.478032133e-01 -8.478032133e-01 4.10 -8.600339503e-01 -8.600339503e-01 4.12 -8.703234860e-01 -8.703234860e-01 4.14 -8.787821881e-01 -8.787821881e-01 4.16 -8.855151860e-01 -8.855151860e-01 4.18 -8.906226671e-01 -8.906226671e-01 4.20 -8.942001421e-01 -8.942001421e-01 4.22 -8.963386843e-01 -8.963386843e-01 4.24 -8.971251454e-01 -8.971251454e-01 4.26 -8.966423496e-01 -8.966423496e-01 4.28 -8.949692705e-01 -8.949692705e-01 4.30 -8.921811916e-01 -8.921811916e-01 4.32 -8.883633345e-01 -8.883633345e-01 4.34 -8.836680003e-01 -8.836680003e-01 4.36 -8.780407219e-01 -8.780407219e-01 4.38 -8.715468814e-01 -8.715468814e-01 4.40 -8.642483580e-01 -8.642483580e-01 4.42 -8.562036867e-01 -8.562036867e-01 4.44 -8.474682131e-01 -8.474682131e-01 4.46 -8.380942440e-01 -8.380942440e-01 4.48 -8.281311933e-01 -8.281311933e-01 4.50 -8.176257239e-01 -8.176257239e-01 4.52 -8.066218861e-01 -8.066218861e-01 4.54 -7.951612524e-01 -7.951612524e-01 4.56 -7.832830496e-01 -7.832830496e-01 4.58 -7.710242879e-01 -7.710242879e-01 4.60 -7.584198869e-01 -7.584198869e-01 4.62 -7.455027992e-01 -7.455027992e-01 4.64 -7.323041303e-01 -7.323041303e-01 4.66 -7.188532565e-01 -7.188532565e-01 4.68 -7.051779390e-01 -7.051779390e-01 4.70 -6.913044343e-01 -6.913044343e-01 4.72 -6.772576016e-01 -6.772576016e-01 4.74 -6.630610060e-01 -6.630610060e-01 4.76 -6.487370173e-01 -6.487370173e-01 4.78 -6.343069046e-01 -6.343069046e-01 4.80 -6.197909256e-01 -6.197909256e-01 4.82 -6.052084119e-01 -6.052084119e-01 4.84 -5.905778473e-01 -5.905778473e-01 4.86 -5.759169424e-01 -5.759169424e-01 4.88 -5.612427022e-01 -5.612427022e-01 4.90 -5.465714879e-01 -5.465714879e-01 4.92 -5.319190735e-01 -5.319190735e-01 4.94 -5.173006955e-01 -5.173006955e-01 4.96 -5.027310966e-01 -5.027310966e-01 4.98 -4.882245637e-01 -4.882245637e-01 5.00 -4.737949600e-01 -4.737949600e-01 5.02 -4.594557502e-01 -4.594557502e-01 5.04 -4.452200218e-01 -4.452200218e-01 5.06 -4.311004990e-01 -4.311004990e-01 5.08 -4.171095530e-01 -4.171095530e-01 5.10 -4.032592068e-01 -4.032592068e-01 5.12 -3.895611355e-01 -3.895611355e-01 5.14 -3.760266624e-01 -3.760266624e-01 5.16 -3.626667518e-01 -3.626667518e-01 5.18 -3.494919981e-01 -3.494919981e-01 5.20 -3.365126127e-01 -3.365126127e-01 5.22 -3.237384074e-01 -3.237384074e-01 5.24 -3.111787773e-01 -3.111787773e-01 5.26 -2.988426814e-01 -2.988426814e-01 5.28 -2.867386224e-01 -2.867386224e-01 5.30 -2.748746260e-01 -2.748746260e-01 5.32 -2.632582206e-01 -2.632582206e-01 5.34 -2.518964164e-01 -2.518964164e-01 5.36 -2.407956864e-01 -2.407956864e-01 5.38 -2.299619476e-01 -2.299619476e-01 5.40 -2.194005441e-01 -2.194005441e-01 5.42 -2.091162323e-01 -2.091162323e-01 5.44 -1.991131674e-01 -1.991131674e-01 5.46 -1.893948930e-01 -1.893948930e-01 5.48 -1.799643326e-01 -1.799643326e-01 5.50 -1.708237721e-01 -1.708237721e-01 5.52 -1.620018220e-01 -1.620018220e-01 5.54 -1.534693400e-01 -1.534693400e-01 5.56 -1.452258511e-01 -1.452258511e-01 5.58 -1.372717145e-01 -1.372717145e-01 5.60 -1.296066163e-01 -1.296066163e-01 5.62 -1.222295877e-01 -1.222295877e-01 5.64 -1.151390257e-01 -1.151390257e-01 5.66 -1.083327165e-01 -1.083327165e-01 5.68 -1.018078608e-01 -1.018078608e-01 5.70 -9.556110133e-02 -9.556110133e-02 5.72 -8.958855227e-02 -8.958855227e-02 5.74 -8.388583018e-02 -8.388583018e-02 5.76 -7.844808664e-02 -7.844808664e-02 5.78 -7.327004195e-02 -7.327004195e-02 5.80 -6.834602000e-02 -6.834602000e-02 5.82 -6.366998379e-02 -6.366998379e-02 5.84 -5.923557160e-02 -5.923557160e-02 5.86 -5.503613338e-02 -5.503613338e-02 5.88 -5.106476727e-02 -5.106476727e-02 5.90 -4.731435589e-02 -4.731435589e-02 5.92 -4.377760228e-02 -4.377760228e-02 5.94 -4.044706523e-02 -4.044706523e-02 5.96 -3.731519373e-02 -3.731519373e-02 5.98 -3.437436045e-02 -3.437436045e-02 6.00 -3.161689409e-02 -3.161689409e-02