# 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 = F2LiRb # 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 2.455723401e+05 2.455723401e+05 1.22 nan nan 1.24 1.559756855e+05 nan 1.26 1.249596149e+05 1.249596149e+05 1.28 1.004453137e+05 1.004453137e+05 1.30 8.099995191e+04 8.099995191e+04 1.32 6.552243781e+04 6.552243781e+04 1.34 5.316084404e+04 5.316084404e+04 1.36 4.325658358e+04 4.325658358e+04 1.38 3.529636066e+04 3.529636066e+04 1.40 2.887868012e+04 2.887868012e+04 1.42 2.368961628e+04 2.368961628e+04 1.44 1.948206268e+04 1.948206268e+04 1.46 1.606054528e+04 1.606054528e+04 1.48 1.327099742e+04 1.327099742e+04 1.50 1.099090300e+04 1.099090300e+04 1.52 9.122472879e+03 9.122472879e+03 1.54 7.587442987e+03 7.587442987e+03 1.56 6.323547721e+03 6.323547721e+03 1.58 5.280523712e+03 5.280523712e+03 1.60 4.417802915e+03 4.417802915e+03 1.62 3.702641731e+03 3.702641731e+03 1.64 3.108610256e+03 3.108610256e+03 1.66 2.614220774e+03 2.614220774e+03 1.68 2.201963768e+03 2.201963768e+03 1.70 1.857541798e+03 1.857541798e+03 1.72 1.569229293e+03 1.569229293e+03 1.74 1.327381365e+03 1.327381365e+03 1.76 1.124267883e+03 1.124267883e+03 1.78 9.534026958e+02 9.534026958e+02 1.80 8.094344735e+02 8.094344735e+02 1.82 6.879225591e+02 6.879225591e+02 1.84 5.852070115e+02 5.852070115e+02 1.86 4.982315550e+02 4.982315550e+02 1.88 4.245125338e+02 4.245125338e+02 1.90 3.619593398e+02 3.619593398e+02 1.92 3.088117433e+02 3.088117433e+02 1.94 2.635990668e+02 2.635990668e+02 1.96 2.250905756e+02 2.250905756e+02 1.98 1.922555884e+02 1.922555884e+02 2.00 1.642278761e+02 1.642278761e+02 2.02 1.402696067e+02 1.402696067e+02 2.04 1.197713904e+02 1.197713904e+02 2.06 1.022244154e+02 1.022244154e+02 2.08 8.718783058e+01 8.718783058e+01 2.10 7.429387273e+01 7.429387273e+01 2.12 6.322977399e+01 6.322977399e+01 2.14 5.372852762e+01 5.372852762e+01 2.16 4.556377228e+01 4.556377228e+01 2.18 3.853985555e+01 3.853985555e+01 2.20 3.249895489e+01 3.249895489e+01 2.22 2.730186532e+01 2.730186532e+01 2.24 2.281911243e+01 2.281911243e+01 2.26 1.895591817e+01 1.895591817e+01 2.28 1.563200419e+01 1.563200419e+01 2.30 1.277236631e+01 1.277236631e+01 2.32 1.031278082e+01 1.031278082e+01 2.34 8.197695343e+00 8.197695343e+00 2.36 6.380192146e+00 6.380192146e+00 2.38 4.820070020e+00 4.820070020e+00 2.40 3.482581904e+00 3.482581904e+00 2.42 2.337685384e+00 2.337685384e+00 2.44 1.359500126e+00 1.359500126e+00 2.46 5.257049857e-01 5.257049857e-01 2.48 -1.837028066e-01 -1.837028066e-01 2.50 -7.845172158e-01 -7.845172158e-01 2.52 -1.291123359e+00 -1.291123359e+00 2.54 -1.716956029e+00 -1.716956029e+00 2.56 -2.075614051e+00 -2.075614051e+00 2.58 -2.372039313e+00 -2.372039313e+00 2.60 -2.614838679e+00 -2.614838679e+00 2.62 -2.811262855e+00 -2.811262855e+00 2.64 -2.967132395e+00 -2.967132395e+00 2.66 -3.087901794e+00 -3.087901794e+00 2.68 -3.178405048e+00 -3.178405048e+00 2.70 -3.242844698e+00 -3.242844698e+00 2.72 -3.284875397e+00 -3.284875397e+00 2.74 -3.307667300e+00 -3.307667300e+00 2.76 -3.313997196e+00 -3.313997196e+00 2.78 -3.306273576e+00 -3.306273576e+00 2.80 -3.286592943e+00 -3.286592943e+00 2.82 -3.256781698e+00 -3.256781698e+00 2.84 -3.218649211e+00 -3.218649211e+00 2.86 -3.174042543e+00 -3.174042543e+00 2.88 -3.123372110e+00 -3.123372110e+00 2.90 -3.067680529e+00 -3.067680529e+00 2.92 -3.007896983e+00 -3.007896983e+00 2.94 -2.944840315e+00 -2.944840315e+00 2.96 -2.879232048e+00 -2.879232048e+00 2.98 -2.811712347e+00 -2.811712347e+00 3.00 -2.742829700e+00 -2.742829700e+00 3.02 -2.673226015e+00 -2.673226015e+00 3.04 -2.604067663e+00 -2.604067663e+00 3.06 -2.534769825e+00 -2.534769825e+00 3.08 -2.465465542e+00 -2.465465542e+00 3.10 -2.396453181e+00 -2.396453181e+00 3.12 -2.327986456e+00 -2.327986456e+00 3.14 -2.260280022e+00 -2.260280022e+00 3.16 -2.193513600e+00 -2.193513600e+00 3.18 -2.127854976e+00 -2.127854976e+00 3.20 -2.063424217e+00 -2.063424217e+00 3.22 -2.000287744e+00 -2.000287744e+00 3.24 -1.938546977e+00 -1.938546977e+00 3.26 -1.878326531e+00 -1.878326531e+00 3.28 -1.819547445e+00 -1.819547445e+00 3.30 -1.762237970e+00 -1.762237970e+00 3.32 -1.706412939e+00 -1.706412939e+00 3.34 -1.652075839e+00 -1.652075839e+00 3.36 -1.599328569e+00 -1.599328569e+00 3.38 -1.548044151e+00 -1.548044151e+00 3.40 -1.498182744e+00 -1.498182744e+00 3.42 -1.449724803e+00 -1.449724803e+00 3.44 -1.402646456e+00 -1.402646456e+00 3.46 -1.356920684e+00 -1.356920684e+00 3.48 -1.312518339e+00 -1.312518339e+00 3.50 -1.269408698e+00 -1.269408698e+00 3.52 -1.227559739e+00 -1.227559739e+00 3.54 -1.186941564e+00 -1.186941564e+00 3.56 -1.147523882e+00 -1.147523882e+00 3.58 -1.109276555e+00 -1.109276555e+00 3.60 -1.072170263e+00 -1.072170263e+00 3.62 -1.036176586e+00 -1.036176586e+00 3.64 -1.001268007e+00 -1.001268007e+00 3.66 -9.674178540e-01 -9.674178540e-01 3.68 -9.346049001e-01 -9.346049001e-01 3.70 -9.030509011e-01 -9.030509011e-01 3.72 -8.725072672e-01 -8.725072672e-01 3.74 -8.428807655e-01 -8.428807655e-01 3.76 -8.141338651e-01 -8.141338651e-01 3.78 -7.862515473e-01 -7.862515473e-01 3.80 -7.592164593e-01 -7.592164593e-01 3.82 -7.330114840e-01 -7.330114840e-01 3.84 -7.076176426e-01 -7.076176426e-01 3.86 -6.830144764e-01 -6.830144764e-01 3.88 -6.591804477e-01 -6.591804477e-01 3.90 -6.360930859e-01 -6.360930859e-01 3.92 -6.137291480e-01 -6.137291480e-01 3.94 -5.920647925e-01 -5.920647925e-01 3.96 -5.710757623e-01 -5.710757623e-01 3.98 -5.507875252e-01 -5.507875252e-01 4.00 -5.312174027e-01 -5.312174027e-01 4.02 -5.122269378e-01 -5.122269378e-01 4.04 -4.937946752e-01 -4.937946752e-01 4.06 -4.758994276e-01 -4.758994276e-01 4.08 -4.585204591e-01 -4.585204591e-01 4.10 -4.416376539e-01 -4.416376539e-01 4.12 -4.252316653e-01 -4.252316653e-01 4.14 -4.092840457e-01 -4.092840457e-01 4.16 -3.937773536e-01 -3.937773536e-01 4.18 -3.786952395e-01 -3.786952395e-01 4.20 -3.640225075e-01 -3.640225075e-01 4.22 -3.497451554e-01 -3.497451554e-01 4.24 -3.358503919e-01 -3.358503919e-01 4.26 -3.223266336e-01 -3.223266336e-01 4.28 -3.091634821e-01 -3.091634821e-01 4.30 -2.963516838e-01 -2.963516838e-01 4.32 -2.838828522e-01 -2.838828522e-01 4.34 -2.717500163e-01 -2.717500163e-01 4.36 -2.599470521e-01 -2.599470521e-01 4.38 -2.484686166e-01 -2.484686166e-01 4.40 -2.373101054e-01 -2.373101054e-01 4.42 -2.264675717e-01 -2.264675717e-01 4.44 -2.159376252e-01 -2.159376252e-01 4.46 -2.057173322e-01 -2.057173322e-01 4.48 -1.958041161e-01 -1.958041161e-01 4.50 -1.862431074e-01 -1.862431074e-01 4.52 -1.770423957e-01 -1.770423957e-01 4.54 -1.681248314e-01 -1.681248314e-01 4.56 -1.594906161e-01 -1.594906161e-01 4.58 -1.511398051e-01 -1.511398051e-01 4.60 -1.430720598e-01 -1.430720598e-01 4.62 -1.352866232e-01 -1.352866232e-01 4.64 -1.277823029e-01 -1.277823029e-01 4.66 -1.205574595e-01 -1.205574595e-01 4.68 -1.136100013e-01 -1.136100013e-01 4.70 -1.069373848e-01 -1.069373848e-01 4.72 -1.005366191e-01 -1.005366191e-01 4.74 -9.440427591e-02 -9.440427591e-02 4.76 -8.853650369e-02 -8.853650369e-02 4.78 -8.292904454e-02 -8.292904454e-02 4.80 -7.757725505e-02 -7.757725505e-02 4.82 -7.247612926e-02 -7.247612926e-02 4.84 -6.762032404e-02 -6.762032404e-02 4.86 -6.300418595e-02 -6.300418595e-02 4.88 -5.863618548e-02 -5.863618548e-02 4.90 -5.454657938e-02 -5.454657938e-02 4.92 -5.066784320e-02 -5.066784320e-02 4.94 -4.699465062e-02 -4.699465062e-02 4.96 -4.352092854e-02 -4.352092854e-02 4.98 -4.024117658e-02 -4.024117658e-02 5.00 -3.714941069e-02 -3.714941069e-02 5.02 -3.423933090e-02 -3.423933090e-02 5.04 -3.150449392e-02 -3.150449392e-02 5.06 -2.893834861e-02 -2.893834861e-02 5.08 -2.653426946e-02 -2.653426946e-02 5.10 -2.428558817e-02 -2.428558817e-02 5.12 -2.218562320e-02 -2.218562320e-02 5.14 -2.022770741e-02 -2.022770741e-02 5.16 -1.840521360e-02 -1.840521360e-02 5.18 -1.671157822e-02 -1.671157822e-02 5.20 -1.514032308e-02 -1.514032308e-02 5.22 -1.376194713e-02 -1.376194713e-02 5.24 -1.249926315e-02 -1.249926315e-02 5.26 -1.132746375e-02 -1.132746375e-02 5.28 -1.024216485e-02 -1.024216485e-02 5.30 -9.238988699e-03 -9.238988699e-03 5.32 -8.313586162e-03 -8.313586162e-03 5.34 -7.461657376e-03 -7.461657376e-03 5.36 -6.678970607e-03 -6.678970607e-03 5.38 -5.961379330e-03 -5.961379330e-03 5.40 -5.304837461e-03 -5.304837461e-03 5.42 -4.705412745e-03 -4.705412745e-03 5.44 -4.159393878e-03 -4.159393878e-03 5.46 -3.663074097e-03 -3.663074097e-03 5.48 -3.212823960e-03 -3.212823960e-03 5.50 -2.805271148e-03 -2.805271148e-03 5.52 -2.437196658e-03 -2.437196658e-03 5.54 -2.105538137e-03 -2.105538137e-03 5.56 -1.807391795e-03 -1.807391795e-03 5.58 -1.540013009e-03 -1.540013009e-03 5.60 -1.300815738e-03 -1.300815738e-03 5.62 -1.087370858e-03 -1.087370858e-03 5.64 -8.974035320e-04 -8.974035320e-04 5.66 -7.287897418e-04 -7.287897418e-04 5.68 -5.795520910e-04 -5.795520910e-04 5.70 -4.478549876e-04 -4.478549876e-04 5.72 -3.319993192e-04 -3.319993192e-04 5.74 -2.304167184e-04 -2.304167184e-04 5.76 -1.416635160e-04 -1.416635160e-04 5.78 -6.441446887e-05 -6.441446887e-05 5.80 -2.449859666e-05 -2.449859666e-05 5.82 -2.135006321e-05 -2.135006321e-05 5.84 -1.854140225e-05 -1.854140225e-05 5.86 -1.604102102e-05 -1.604102102e-05 5.88 -1.381982090e-05 -1.381982090e-05 5.90 -1.185104035e-05 -1.185104035e-05 5.92 -1.011010405e-05 -1.011010405e-05 5.94 -8.574478533e-06 -8.574478533e-06 5.96 -7.223534160e-06 -7.223534160e-06 5.98 -6.038413541e-06 -6.038413541e-06 6.00 -5.001906385e-06 -5.001906385e-06