# 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 = BrId2K # 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 nan nan 1.40 1.362659289e+06 1.362659289e+06 1.42 1.100802751e+06 1.100802751e+06 1.44 8.922083068e+05 8.922083068e+05 1.46 7.254556989e+05 7.254556989e+05 1.48 5.916954650e+05 5.916954650e+05 1.50 4.840447935e+05 4.840447935e+05 1.52 3.971291153e+05 3.971291153e+05 1.54 3.267363487e+05 3.267363487e+05 1.56 2.695537975e+05 2.695537975e+05 1.58 2.229664362e+05 2.229664362e+05 1.60 1.849035405e+05 1.849035405e+05 1.62 1.537198316e+05 1.537198316e+05 1.64 1.281037074e+05 1.281037074e+05 1.66 1.070065659e+05 1.070065659e+05 1.68 8.958752817e+04 8.958752817e+04 1.70 7.517013768e+04 7.517013768e+04 1.72 6.320870415e+04 6.320870415e+04 1.74 5.326192607e+04 5.326192607e+04 1.76 4.497187178e+04 4.497187178e+04 1.78 3.804747351e+04 3.804747351e+04 1.80 3.225143917e+04 3.225143917e+04 1.82 2.738984680e+04 2.738984680e+04 1.84 2.330381553e+04 2.330381553e+04 1.86 1.986283642e+04 1.986283642e+04 1.88 1.695954416e+04 1.695954416e+04 1.90 1.450533761e+04 1.450533761e+04 1.92 1.242697353e+04 1.242697353e+04 1.94 1.066375536e+04 1.066375536e+04 1.96 9.165295095e+03 9.165295095e+03 1.98 7.889681458e+03 7.889681458e+03 2.00 6.801977825e+03 6.801977825e+03 2.02 5.873005911e+03 5.873005911e+03 2.04 5.078354349e+03 5.078354349e+03 2.06 4.397546260e+03 4.397546260e+03 2.08 3.813392272e+03 3.813392272e+03 2.10 3.311429060e+03 3.311429060e+03 2.12 2.879469822e+03 2.879469822e+03 2.14 2.507225827e+03 2.507225827e+03 2.16 2.186011067e+03 2.186011067e+03 2.18 1.908444320e+03 1.908444320e+03 2.20 1.668268007e+03 1.668268007e+03 2.22 1.460172815e+03 1.460172815e+03 2.24 1.279641405e+03 1.279641405e+03 2.26 1.122823783e+03 1.122823783e+03 2.28 9.864355110e+02 9.864355110e+02 2.30 8.676694501e+02 8.676694501e+02 2.32 7.641258150e+02 7.641258150e+02 2.34 6.737495490e+02 6.737495490e+02 2.36 5.947673348e+02 5.947673348e+02 2.38 5.256601920e+02 5.256601920e+02 2.40 4.651239749e+02 4.651239749e+02 2.42 4.120349123e+02 4.120349123e+02 2.44 3.654233534e+02 3.654233534e+02 2.46 3.244527023e+02 3.244527023e+02 2.48 2.883998741e+02 2.883998741e+02 2.50 2.566389781e+02 2.566389781e+02 2.52 2.286280335e+02 2.286280335e+02 2.54 2.038981106e+02 2.038981106e+02 2.56 1.820395947e+02 1.820395947e+02 2.58 1.626992600e+02 1.626992600e+02 2.60 1.455677425e+02 1.455677425e+02 2.62 1.303755010e+02 1.303755010e+02 2.64 1.168889987e+02 1.168889987e+02 2.66 1.049041019e+02 1.049041019e+02 2.68 9.424233667e+01 9.424233667e+01 2.70 8.474774076e+01 8.474774076e+01 2.72 7.628382545e+01 7.628382545e+01 2.74 6.873100883e+01 6.873100883e+01 2.76 6.198444075e+01 6.198444075e+01 2.78 5.595195458e+01 5.595195458e+01 2.80 5.055339633e+01 5.055339633e+01 2.82 4.571734894e+01 4.571734894e+01 2.84 4.137960845e+01 4.137960845e+01 2.86 3.748535433e+01 3.748535433e+01 2.88 3.398656122e+01 3.398656122e+01 2.90 3.084002649e+01 3.084002649e+01 2.92 2.800757281e+01 2.800757281e+01 2.94 2.545540915e+01 2.545540915e+01 2.96 2.315359167e+01 2.315359167e+01 2.98 2.107553170e+01 2.107553170e+01 3.00 1.919762841e+01 1.919762841e+01 3.02 1.749896943e+01 1.749896943e+01 3.04 1.596089275e+01 1.596089275e+01 3.06 1.456676496e+01 1.456676496e+01 3.08 1.330176942e+01 1.330176942e+01 3.10 1.215272724e+01 1.215272724e+01 3.12 1.110785011e+01 1.110785011e+01 3.14 1.015662064e+01 1.015662064e+01 3.16 9.289660909e+00 9.289660909e+00 3.18 8.498533723e+00 8.498533723e+00 3.20 7.775858325e+00 7.775858325e+00 3.22 7.114792515e+00 7.114792515e+00 3.24 6.509410992e+00 6.509410992e+00 3.26 5.954367377e+00 5.954367377e+00 3.28 5.444887429e+00 5.444887429e+00 3.30 4.976707451e+00 4.976707451e+00 3.32 4.546018839e+00 4.546018839e+00 3.34 4.149418136e+00 4.149418136e+00 3.36 3.783861158e+00 3.783861158e+00 3.38 3.446625812e+00 3.446625812e+00 3.40 3.135270531e+00 3.135270531e+00 3.42 2.847606485e+00 2.847606485e+00 3.44 2.581663049e+00 2.581663049e+00 3.46 2.335780528e+00 2.335780528e+00 3.48 2.108280502e+00 2.108280502e+00 3.50 1.897641285e+00 1.897641285e+00 3.52 1.702549325e+00 1.702549325e+00 3.54 1.521804329e+00 1.521804329e+00 3.56 1.354310094e+00 1.354310094e+00 3.58 1.199062221e+00 1.199062221e+00 3.60 1.055137344e+00 1.055137344e+00 3.62 9.216844644e-01 9.216844644e-01 3.64 7.979120140e-01 7.979120140e-01 3.66 6.830959869e-01 6.830959869e-01 3.68 5.764006318e-01 5.764006318e-01 3.70 4.773883842e-01 4.773883842e-01 3.72 3.851198658e-01 3.851198658e-01 3.74 2.993852940e-01 2.993852940e-01 3.76 2.198267417e-01 2.198267417e-01 3.78 1.459544137e-01 1.459544137e-01 3.80 7.734878312e-02 7.734878312e-02 3.82 1.357670718e-02 1.357670718e-02 3.84 -4.575874985e-02 -4.575874985e-02 3.86 -1.010034777e-01 -1.010034777e-01 3.88 -1.524733940e-01 -1.524733940e-01 3.90 -2.004564230e-01 -2.004564230e-01 3.92 -2.452143853e-01 -2.452143853e-01 3.94 -2.869848167e-01 -2.869848167e-01 3.96 -3.259827285e-01 -3.259827285e-01 3.98 -3.624023201e-01 -3.624023201e-01 4.00 -3.964186457e-01 -3.964186457e-01 4.02 -4.281892372e-01 -4.281892372e-01 4.04 -4.578556807e-01 -4.578556807e-01 4.06 -4.855444702e-01 -4.855444702e-01 4.08 -5.113702813e-01 -5.113702813e-01 4.10 -5.354361434e-01 -5.354361434e-01 4.12 -5.578344767e-01 -5.578344767e-01 4.14 -5.786487240e-01 -5.786487240e-01 4.16 -5.979509092e-01 -5.979509092e-01 4.18 -6.158141504e-01 -6.158141504e-01 4.20 -6.323015301e-01 -6.323015301e-01 4.22 -6.475508203e-01 -6.475508203e-01 4.24 -6.615440479e-01 -6.615440479e-01 4.26 -6.743048472e-01 -6.743048472e-01 4.28 -6.858844737e-01 -6.858844737e-01 4.30 -6.963313052e-01 -6.963313052e-01 4.32 -7.056980477e-01 -7.056980477e-01 4.34 -7.140705947e-01 -7.140705947e-01 4.36 -7.214313846e-01 -7.214313846e-01 4.38 -7.278228403e-01 -7.278228403e-01 4.40 -7.332858303e-01 -7.332858303e-01 4.42 -7.378598116e-01 -7.378598116e-01 4.44 -7.415829328e-01 -7.415829328e-01 4.46 -7.444885910e-01 -7.444885910e-01 4.48 -7.466128585e-01 -7.466128585e-01 4.50 -7.481677186e-01 -7.481677186e-01 4.52 -7.490367067e-01 -7.490367067e-01 4.54 -7.491846535e-01 -7.491846535e-01 4.56 -7.486500067e-01 -7.486500067e-01 4.58 -7.474688919e-01 -7.474688919e-01 4.60 -7.456752305e-01 -7.456752305e-01 4.62 -7.433008569e-01 -7.433008569e-01 4.64 -7.403756335e-01 -7.403756335e-01 4.66 -7.369275657e-01 -7.369275657e-01 4.68 -7.329829157e-01 -7.329829157e-01 4.70 -7.285663159e-01 -7.285663159e-01 4.72 -7.237008818e-01 -7.237008818e-01 4.74 -7.184083248e-01 -7.184083248e-01 4.76 -7.127087989e-01 -7.127087989e-01 4.78 -7.066214185e-01 -7.066214185e-01 4.80 -7.001648191e-01 -7.001648191e-01 4.82 -6.933561688e-01 -6.933561688e-01 4.84 -6.862111846e-01 -6.862111846e-01 4.86 -6.787461348e-01 -6.787461348e-01 4.88 -6.709759108e-01 -6.709759108e-01 4.90 -6.629148349e-01 -6.629148349e-01 4.92 -6.545767498e-01 -6.545767498e-01 4.94 -6.459755113e-01 -6.459755113e-01 4.96 -6.371302885e-01 -6.371302885e-01 4.98 -6.280452223e-01 -6.280452223e-01 5.00 -6.187302621e-01 -6.187302621e-01 5.02 -6.092027727e-01 -6.092027727e-01 5.04 -5.994753139e-01 -5.994753139e-01 5.06 -5.895603971e-01 -5.895603971e-01 5.08 -5.794705206e-01 -5.794705206e-01 5.10 -5.692181973e-01 -5.692181973e-01 5.12 -5.588159734e-01 -5.588159734e-01 5.14 -5.482764411e-01 -5.482764411e-01 5.16 -5.376122419e-01 -5.376122419e-01 5.18 -5.268360649e-01 -5.268360649e-01 5.20 -5.159606369e-01 -5.159606369e-01 5.22 -5.049987085e-01 -5.049987085e-01 5.24 -4.939630333e-01 -4.939630333e-01 5.26 -4.828663445e-01 -4.828663445e-01 5.28 -4.717213263e-01 -4.717213263e-01 5.30 -4.605405841e-01 -4.605405841e-01 5.32 -4.493366113e-01 -4.493366113e-01 5.34 -4.381217565e-01 -4.381217565e-01 5.36 -4.269081893e-01 -4.269081893e-01 5.38 -4.157078667e-01 -4.157078667e-01 5.40 -4.045325014e-01 -4.045325014e-01 5.42 -3.933935312e-01 -3.933935312e-01 5.44 -3.823020906e-01 -3.823020906e-01 5.46 -3.712689861e-01 -3.712689861e-01 5.48 -3.603046735e-01 -3.603046735e-01 5.50 -3.494192397e-01 -3.494192397e-01 5.52 -3.386223873e-01 -3.386223873e-01 5.54 -3.279234230e-01 -3.279234230e-01 5.56 -3.173312502e-01 -3.173312502e-01 5.58 -3.068543641e-01 -3.068543641e-01 5.60 -2.965008506e-01 -2.965008506e-01 5.62 -2.862783883e-01 -2.862783883e-01 5.64 -2.761942528e-01 -2.761942528e-01 5.66 -2.662553233e-01 -2.662553233e-01 5.68 -2.564680908e-01 -2.564680908e-01 5.70 -2.468386680e-01 -2.468386680e-01 5.72 -2.373727999e-01 -2.373727999e-01 5.74 -2.280758746e-01 -2.280758746e-01 5.76 -2.189529342e-01 -2.189529342e-01 5.78 -2.100086857e-01 -2.100086857e-01 5.80 -2.012475102e-01 -2.012475102e-01 5.82 -1.926735055e-01 -1.926735055e-01 5.84 -1.842904005e-01 -1.842904005e-01 5.86 -1.761016315e-01 -1.761016315e-01 5.88 -1.681103500e-01 -1.681103500e-01 5.90 -1.603194100e-01 -1.603194100e-01 5.92 -1.527313685e-01 -1.527313685e-01 5.94 -1.453484852e-01 -1.453484852e-01 5.96 -1.381727199e-01 -1.381727199e-01 5.98 -1.312057284e-01 -1.312057284e-01 6.00 -1.244488587e-01 -1.244488587e-01