# 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 = BrIdRb2 # 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 5.435315780e+06 5.435315780e+06 1.42 4.388726263e+06 4.388726263e+06 1.44 3.554072270e+06 3.554072270e+06 1.46 2.886365616e+06 2.886365616e+06 1.48 2.350598812e+06 2.350598812e+06 1.50 1.919436495e+06 1.919436495e+06 1.52 1.571464834e+06 1.571464834e+06 1.54 1.289850943e+06 1.289850943e+06 1.56 1.061324389e+06 1.061324389e+06 1.58 8.753895383e+05 8.753895383e+05 1.60 7.237203437e+05 7.237203437e+05 1.62 5.996935419e+05 5.996935419e+05 1.64 4.980246619e+05 4.980246619e+05 1.66 4.144857365e+05 4.144857365e+05 1.68 3.456855412e+05 3.456855412e+05 1.70 2.888962038e+05 2.888962038e+05 1.72 2.419180343e+05 2.419180343e+05 1.74 2.029730130e+05 2.029730130e+05 1.76 1.706200488e+05 1.706200488e+05 1.78 1.436887725e+05 1.436887725e+05 1.80 1.212260348e+05 1.212260348e+05 1.82 1.024541408e+05 1.024541408e+05 1.84 8.673692211e+04 8.673692211e+04 1.86 7.355304508e+04 7.355304508e+04 1.88 6.247432365e+04 6.247432365e+04 1.90 5.314824975e+04 5.314824975e+04 1.92 4.528400889e+04 4.528400889e+04 1.94 3.864133512e+04 3.864133512e+04 1.96 3.302129641e+04 3.302129641e+04 1.98 2.825887792e+04 2.825887792e+04 2.00 2.421693569e+04 2.421693569e+04 2.02 2.078118957e+04 2.078118957e+04 2.04 1.785637486e+04 1.785637486e+04 2.06 1.536288693e+04 1.536288693e+04 2.08 1.323409742e+04 1.323409742e+04 2.10 1.141416611e+04 1.141416611e+04 2.12 9.856190478e+03 9.856190478e+03 2.14 8.520657441e+03 8.520657441e+03 2.16 7.374325752e+03 7.374325752e+03 2.18 6.389147927e+03 6.389147927e+03 2.20 5.541423393e+03 5.541423393e+03 2.22 4.811095329e+03 4.811095329e+03 2.24 4.181175995e+03 4.181175995e+03 2.26 3.637249964e+03 3.637249964e+03 2.28 3.167037087e+03 3.167037087e+03 2.30 2.760092230e+03 2.760092230e+03 2.32 2.407525321e+03 2.407525321e+03 2.34 2.101750758e+03 2.101750758e+03 2.36 1.836288030e+03 1.836288030e+03 2.38 1.605593185e+03 1.605593185e+03 2.40 1.404918607e+03 1.404918607e+03 2.42 1.230202154e+03 1.230202154e+03 2.44 1.077937192e+03 1.077937192e+03 2.46 9.451217396e+02 9.451217396e+02 2.48 8.291712932e+02 8.291712932e+02 2.50 7.278557105e+02 7.278557105e+02 2.52 6.392548137e+02 6.392548137e+02 2.54 5.617110398e+02 5.617110398e+02 2.56 4.937920891e+02 4.937920891e+02 2.58 4.342587925e+02 4.342587925e+02 2.60 3.820376246e+02 3.820376246e+02 2.62 3.361993338e+02 3.361993338e+02 2.64 2.959383544e+02 2.959383544e+02 2.66 2.605512957e+02 2.605512957e+02 2.68 2.294288380e+02 2.294288380e+02 2.70 2.020408028e+02 2.020408028e+02 2.72 1.779261456e+02 1.779261456e+02 2.74 1.566858318e+02 1.566858318e+02 2.76 1.379632898e+02 1.379632898e+02 2.78 1.214522460e+02 1.214522460e+02 2.80 1.068851636e+02 1.068851636e+02 2.82 9.402778138e+01 9.402778138e+01 2.84 8.267497170e+01 8.267497170e+01 2.86 7.264693329e+01 7.264693329e+01 2.88 6.378672051e+01 6.378672051e+01 2.90 5.595615699e+01 5.595615699e+01 2.92 4.903595222e+01 4.903595222e+01 2.94 4.291687160e+01 4.291687160e+01 2.96 3.750529920e+01 3.750529920e+01 2.98 3.271884966e+01 3.271884966e+01 3.00 2.848500688e+01 2.848500688e+01 3.02 2.473995961e+01 2.473995961e+01 3.04 2.142740942e+01 2.142740942e+01 3.06 1.849770602e+01 1.849770602e+01 3.08 1.590711011e+01 1.590711011e+01 3.10 1.361730111e+01 1.361730111e+01 3.12 1.159431287e+01 1.159431287e+01 3.14 9.807098436e+00 9.807098436e+00 3.16 8.229004345e+00 8.229004345e+00 3.18 6.836351055e+00 6.836351055e+00 3.20 5.608267357e+00 5.608267357e+00 3.22 4.526383246e+00 4.526383246e+00 3.24 3.574316295e+00 3.574316295e+00 3.26 2.737548393e+00 2.737548393e+00 3.28 2.003207355e+00 2.003207355e+00 3.30 1.359872125e+00 1.359872125e+00 3.32 7.979277582e-01 7.979277582e-01 3.34 3.077269555e-01 3.077269555e-01 3.36 -1.186689607e-01 -1.186689607e-01 3.38 -4.883486492e-01 -4.883486492e-01 3.40 -8.076404104e-01 -8.076404104e-01 3.42 -1.082166302e+00 -1.082166302e+00 3.44 -1.316933901e+00 -1.316933901e+00 3.46 -1.516406686e+00 -1.516406686e+00 3.48 -1.684565756e+00 -1.684565756e+00 3.50 -1.824963197e+00 -1.824963197e+00 3.52 -1.940764786e+00 -1.940764786e+00 3.54 -2.034814887e+00 -2.034814887e+00 3.56 -2.109761388e+00 -2.109761388e+00 3.58 -2.167795549e+00 -2.167795549e+00 3.60 -2.210870654e+00 -2.210870654e+00 3.62 -2.240809769e+00 -2.240809769e+00 3.64 -2.259244705e+00 -2.259244705e+00 3.66 -2.267635452e+00 -2.267635452e+00 3.68 -2.267378513e+00 -2.267378513e+00 3.70 -2.259429344e+00 -2.259429344e+00 3.72 -2.244883671e+00 -2.244883671e+00 3.74 -2.224756960e+00 -2.224756960e+00 3.76 -2.199879100e+00 -2.199879100e+00 3.78 -2.170989544e+00 -2.170989544e+00 3.80 -2.138745640e+00 -2.138745640e+00 3.82 -2.103730553e+00 -2.103730553e+00 3.84 -2.066460380e+00 -2.066460380e+00 3.86 -2.027390566e+00 -2.027390566e+00 3.88 -1.986921714e+00 -1.986921714e+00 3.90 -1.945404847e+00 -1.945404847e+00 3.92 -1.903146219e+00 -1.903146219e+00 3.94 -1.860388377e+00 -1.860388377e+00 3.96 -1.817335292e+00 -1.817335292e+00 3.98 -1.774239461e+00 -1.774239461e+00 4.00 -1.731272398e+00 -1.731272398e+00 4.02 -1.688575287e+00 -1.688575287e+00 4.04 -1.646264445e+00 -1.646264445e+00 4.06 -1.604434632e+00 -1.604434632e+00 4.08 -1.563166298e+00 -1.563166298e+00 4.10 -1.522521830e+00 -1.522521830e+00 4.12 -1.482549859e+00 -1.482549859e+00 4.14 -1.443287107e+00 -1.443287107e+00 4.16 -1.404760056e+00 -1.404760056e+00 4.18 -1.366986460e+00 -1.366986460e+00 4.20 -1.329976696e+00 -1.329976696e+00 4.22 -1.293814530e+00 -1.293814530e+00 4.24 -1.258426977e+00 -1.258426977e+00 4.26 -1.223781904e+00 -1.223781904e+00 4.28 -1.189874276e+00 -1.189874276e+00 4.30 -1.156695868e+00 -1.156695868e+00 4.32 -1.124235922e+00 -1.124235922e+00 4.34 -1.092481702e+00 -1.092481702e+00 4.36 -1.061418976e+00 -1.061418976e+00 4.38 -1.031032405e+00 -1.031032405e+00 4.40 -1.001305882e+00 -1.001305882e+00 4.42 -9.722227977e-01 -9.722227977e-01 4.44 -9.437662707e-01 -9.437662707e-01 4.46 -9.159193256e-01 -9.159193256e-01 4.48 -8.886650453e-01 -8.886650453e-01 4.50 -8.621678485e-01 -8.621678485e-01 4.52 -8.362565134e-01 -8.362565134e-01 4.54 -8.108444056e-01 -8.108444056e-01 4.56 -7.859232733e-01 -7.859232733e-01 4.58 -7.614843114e-01 -7.614843114e-01 4.60 -7.375183365e-01 -7.375183365e-01 4.62 -7.140159501e-01 -7.140159501e-01 4.64 -6.909676908e-01 -6.909676908e-01 4.66 -6.683641762e-01 -6.683641762e-01 4.68 -6.461962323e-01 -6.461962323e-01 4.70 -6.244550120e-01 -6.244550120e-01 4.72 -6.031321020e-01 -6.031321020e-01 4.74 -5.822196166e-01 -5.822196166e-01 4.76 -5.617094592e-01 -5.617094592e-01 4.78 -5.415946364e-01 -5.415946364e-01 4.80 -5.218707528e-01 -5.218707528e-01 4.82 -5.025326950e-01 -5.025326950e-01 4.84 -4.835761564e-01 -4.835761564e-01 4.86 -4.649911380e-01 -4.649911380e-01 4.88 -4.467789649e-01 -4.467789649e-01 4.90 -4.289417160e-01 -4.289417160e-01 4.92 -4.114781665e-01 -4.114781665e-01 4.94 -3.943878581e-01 -3.943878581e-01 4.96 -3.776700377e-01 -3.776700377e-01 4.98 -3.613256748e-01 -3.613256748e-01 5.00 -3.453574687e-01 -3.453574687e-01 5.02 -3.297674101e-01 -3.297674101e-01 5.04 -3.145579158e-01 -3.145579158e-01 5.06 -2.997317377e-01 -2.997317377e-01 5.08 -2.852918671e-01 -2.852918671e-01 5.10 -2.712414358e-01 -2.712414358e-01 5.12 -2.575836157e-01 -2.575836157e-01 5.14 -2.443215186e-01 -2.443215186e-01 5.16 -2.314580970e-01 -2.314580970e-01 5.18 -2.189941392e-01 -2.189941392e-01 5.20 -2.069321891e-01 -2.069321891e-01 5.22 -1.952764353e-01 -1.952764353e-01 5.24 -1.840282171e-01 -1.840282171e-01 5.26 -1.731882926e-01 -1.731882926e-01 5.28 -1.627567738e-01 -1.627567738e-01 5.30 -1.527330713e-01 -1.527330713e-01 5.32 -1.431158485e-01 -1.431158485e-01 5.34 -1.339029865e-01 -1.339029865e-01 5.36 -1.250915589e-01 -1.250915589e-01 5.38 -1.166778172e-01 -1.166778172e-01 5.40 -1.086571862e-01 -1.086571862e-01 5.42 -1.010242705e-01 -1.010242705e-01 5.44 -9.377286926e-02 -9.377286926e-02 5.46 -8.689600114e-02 -8.689600114e-02 5.48 -8.038593726e-02 -8.038593726e-02 5.50 -7.423424191e-02 -7.423424191e-02 5.52 -6.843182016e-02 -6.843182016e-02 5.54 -6.296897136e-02 -6.296897136e-02 5.56 -5.783544771e-02 -5.783544771e-02 5.58 -5.302051673e-02 -5.302051673e-02 5.60 -4.851302687e-02 -4.851302687e-02 5.62 -4.430147508e-02 -4.430147508e-02 5.64 -4.037407548e-02 -4.037407548e-02 5.66 -3.671882819e-02 -3.671882819e-02 5.68 -3.332358755e-02 -3.332358755e-02 5.70 -3.017612869e-02 -3.017612869e-02 5.72 -2.726421205e-02 -2.726421205e-02 5.74 -2.457564493e-02 -2.457564493e-02 5.76 -2.209833969e-02 -2.209833969e-02 5.78 -1.982036797e-02 -1.982036797e-02 5.80 -1.773001076e-02 -1.773001076e-02 5.82 -1.581580380e-02 -1.581580380e-02 5.84 -1.406657829e-02 -1.406657829e-02 5.86 -1.247149664e-02 -1.247149664e-02 5.88 -1.102008336e-02 -1.102008336e-02 5.90 -9.702250966e-03 -9.702250966e-03 5.92 -8.508321145e-03 -8.508321145e-03 5.94 -7.429041190e-03 -7.429041190e-03 5.96 -6.466004866e-03 -6.466004866e-03 5.98 -5.605389331e-03 -5.605389331e-03 6.00 -4.832081071e-03 -4.832081071e-03