# 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 = BrClLi2 # 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 3.202911655e+05 3.202911655e+05 1.22 nan nan 1.24 1.989803932e+05 1.989803932e+05 1.26 1.576954432e+05 1.576954432e+05 1.28 1.254117445e+05 1.254117445e+05 1.30 1.000726643e+05 1.000726643e+05 1.32 8.011244063e+04 8.011244063e+04 1.34 6.433443582e+04 6.433443582e+04 1.36 5.182025588e+04 5.182025588e+04 1.38 4.186237860e+04 4.186237860e+04 1.40 3.391349227e+04 3.391349227e+04 1.42 2.754887515e+04 2.754887515e+04 1.44 2.243769376e+04 2.243769376e+04 1.46 1.832138434e+04 1.832138434e+04 1.48 1.499705546e+04 1.499705546e+04 1.50 1.230502889e+04 1.230502889e+04 1.52 1.011941134e+04 1.011941134e+04 1.54 8.340480966e+03 8.340480966e+03 1.56 6.889014351e+03 6.889014351e+03 1.58 5.701849891e+03 5.701849891e+03 1.60 4.728656262e+03 4.728656262e+03 1.62 3.929119813e+03 3.929119813e+03 1.64 3.270820351e+03 3.270820351e+03 1.66 2.727678380e+03 2.727678380e+03 1.68 2.278619816e+03 2.278619816e+03 1.70 1.906573528e+03 1.906573528e+03 1.72 1.597795010e+03 1.597795010e+03 1.74 1.341051863e+03 1.341051863e+03 1.76 1.127186629e+03 1.127186629e+03 1.78 9.487290947e+02 9.487290947e+02 1.80 7.995678421e+02 7.995678421e+02 1.82 6.746659263e+02 6.746659263e+02 1.84 5.699349796e+02 5.699349796e+02 1.86 4.819840290e+02 4.819840290e+02 1.88 4.080187447e+02 4.080187447e+02 1.90 3.457265669e+02 3.457265669e+02 1.92 2.931937335e+02 2.931937335e+02 1.94 2.488327359e+02 2.488327359e+02 1.96 2.113234283e+02 2.113234283e+02 1.98 1.795643826e+02 1.795643826e+02 2.00 1.526462155e+02 1.526462155e+02 2.02 1.298053054e+02 1.298053054e+02 2.04 1.103994377e+02 1.103994377e+02 2.06 9.389294636e+01 9.389294636e+01 2.08 7.984330817e+01 7.984330817e+01 2.10 6.787345215e+01 6.787345215e+01 2.12 5.766564271e+01 5.766564271e+01 2.14 4.895290995e+01 4.895290995e+01 2.16 4.150921972e+01 4.150921972e+01 2.18 3.514309802e+01 3.514309802e+01 2.20 2.969225448e+01 2.969225448e+01 2.22 2.502572886e+01 2.502572886e+01 2.24 2.102788968e+01 2.102788968e+01 2.26 1.760064057e+01 1.760064057e+01 2.28 1.466091475e+01 1.466091475e+01 2.30 1.213814627e+01 1.213814627e+01 2.32 9.971399070e+00 9.971399070e+00 2.34 8.108745901e+00 8.108745901e+00 2.36 6.508095688e+00 6.508095688e+00 2.38 5.132984082e+00 5.132984082e+00 2.40 3.952131930e+00 3.952131930e+00 2.42 2.938713828e+00 2.938713828e+00 2.44 2.069183312e+00 2.069183312e+00 2.46 1.323448749e+00 1.323448749e+00 2.48 6.847256695e-01 6.847256695e-01 2.50 1.375524308e-01 1.375524308e-01 2.52 -3.289627418e-01 -3.289627418e-01 2.54 -7.256833614e-01 -7.256833614e-01 2.56 -1.061947435e+00 -1.061947435e+00 2.58 -1.345795151e+00 -1.345795151e+00 2.60 -1.584159192e+00 -1.584159192e+00 2.62 -1.783946660e+00 -1.783946660e+00 2.64 -1.949319724e+00 -1.949319724e+00 2.66 -2.084578625e+00 -2.084578625e+00 2.68 -2.193670490e+00 -2.193670490e+00 2.70 -2.280066877e+00 -2.280066877e+00 2.72 -2.346778962e+00 -2.346778962e+00 2.74 -2.396414453e+00 -2.396414453e+00 2.76 -2.431342546e+00 -2.431342546e+00 2.78 -2.453940997e+00 -2.453940997e+00 2.80 -2.465403903e+00 -2.465403903e+00 2.82 -2.467282376e+00 -2.467282376e+00 2.84 -2.460938863e+00 -2.460938863e+00 2.86 -2.447712042e+00 -2.447712042e+00 2.88 -2.428499760e+00 -2.428499760e+00 2.90 -2.404186188e+00 -2.404186188e+00 2.92 -2.375583562e+00 -2.375583562e+00 2.94 -2.343396356e+00 -2.343396356e+00 2.96 -2.308472369e+00 -2.308472369e+00 2.98 -2.271281856e+00 -2.271281856e+00 3.00 -2.232042826e+00 -2.232042826e+00 3.02 -2.191090977e+00 -2.191090977e+00 3.04 -2.148882073e+00 -2.148882073e+00 3.06 -2.105565560e+00 -2.105565560e+00 3.08 -2.061332915e+00 -2.061332915e+00 3.10 -2.016381231e+00 -2.016381231e+00 3.12 -1.970871812e+00 -1.970871812e+00 3.14 -1.925003864e+00 -1.925003864e+00 3.16 -1.878812553e+00 -1.878812553e+00 3.18 -1.832396175e+00 -1.832396175e+00 3.20 -1.785842809e+00 -1.785842809e+00 3.22 -1.739290435e+00 -1.739290435e+00 3.24 -1.692758420e+00 -1.692758420e+00 3.26 -1.646308650e+00 -1.646308650e+00 3.28 -1.600017055e+00 -1.600017055e+00 3.30 -1.553964120e+00 -1.553964120e+00 3.32 -1.508231939e+00 -1.508231939e+00 3.34 -1.462904544e+00 -1.462904544e+00 3.36 -1.418083591e+00 -1.418083591e+00 3.38 -1.374087807e+00 -1.374087807e+00 3.40 -1.330691212e+00 -1.330691212e+00 3.42 -1.287997214e+00 -1.287997214e+00 3.44 -1.246104524e+00 -1.246104524e+00 3.46 -1.205106166e+00 -1.205106166e+00 3.48 -1.165088317e+00 -1.165088317e+00 3.50 -1.126129180e+00 -1.126129180e+00 3.52 -1.088297957e+00 -1.088297957e+00 3.54 -1.051653466e+00 -1.051653466e+00 3.56 -1.016244336e+00 -1.016244336e+00 3.58 -9.821089399e-01 -9.821089399e-01 3.60 -9.492735427e-01 -9.492735427e-01 3.62 -9.177530761e-01 -9.177530761e-01 3.64 -8.876632400e-01 -8.876632400e-01 3.66 -8.588816035e-01 -8.588816035e-01 3.68 -8.313784948e-01 -8.313784948e-01 3.70 -8.051299417e-01 -8.051299417e-01 3.72 -7.802648634e-01 -7.802648634e-01 3.74 -7.565903778e-01 -7.565903778e-01 3.76 -7.340191517e-01 -7.340191517e-01 3.78 -7.125063071e-01 -7.125063071e-01 3.80 -6.920026013e-01 -6.920026013e-01 3.82 -6.724556402e-01 -6.724556402e-01 3.84 -6.538088039e-01 -6.538088039e-01 3.86 -6.360084460e-01 -6.360084460e-01 3.88 -6.190112048e-01 -6.190112048e-01 3.90 -6.028248556e-01 -6.028248556e-01 3.92 -5.873096623e-01 -5.873096623e-01 3.94 -5.724155725e-01 -5.724155725e-01 3.96 -5.580947650e-01 -5.580947650e-01 3.98 -5.443019484e-01 -5.443019484e-01 4.00 -5.309945525e-01 -5.309945525e-01 4.02 -5.181328270e-01 -5.181328270e-01 4.04 -5.059105463e-01 -5.059105463e-01 4.06 -4.940430703e-01 -4.940430703e-01 4.08 -4.824697011e-01 -4.824697011e-01 4.10 -4.711707871e-01 -4.711707871e-01 4.12 -4.601276041e-01 -4.601276041e-01 4.14 -4.493223446e-01 -4.493223446e-01 4.16 -4.387380956e-01 -4.387380956e-01 4.18 -4.283588088e-01 -4.283588088e-01 4.20 -4.181692662e-01 -4.181692662e-01 4.22 -4.082346132e-01 -4.082346132e-01 4.24 -3.984691176e-01 -3.984691176e-01 4.26 -3.888328179e-01 -3.888328179e-01 4.28 -3.793169363e-01 -3.793169363e-01 4.30 -3.699128780e-01 -3.699128780e-01 4.32 -3.606122849e-01 -3.606122849e-01 4.34 -3.514065378e-01 -3.514065378e-01 4.36 -3.422883675e-01 -3.422883675e-01 4.38 -3.332507178e-01 -3.332507178e-01 4.40 -3.242867929e-01 -3.242867929e-01 4.42 -3.153903607e-01 -3.153903607e-01 4.44 -3.065558225e-01 -3.065558225e-01 4.46 -2.977782801e-01 -2.977782801e-01 4.48 -2.890536007e-01 -2.890536007e-01 4.50 -2.803811370e-01 -2.803811370e-01 4.52 -2.719311631e-01 -2.719311631e-01 4.54 -2.635040217e-01 -2.635040217e-01 4.56 -2.550993986e-01 -2.550993986e-01 4.58 -2.467203487e-01 -2.467203487e-01 4.60 -2.383706725e-01 -2.383706725e-01 4.62 -2.300548611e-01 -2.300548611e-01 4.64 -2.217776097e-01 -2.217776097e-01 4.66 -2.135459120e-01 -2.135459120e-01 4.68 -2.053666370e-01 -2.053666370e-01 4.70 -1.972473774e-01 -1.972473774e-01 4.72 -1.891964013e-01 -1.891964013e-01 4.74 -1.812225909e-01 -1.812225909e-01 4.76 -1.733378169e-01 -1.733378169e-01 4.78 -1.655714261e-01 -1.655714261e-01 4.80 -1.579075356e-01 -1.579075356e-01 4.82 -1.503571985e-01 -1.503571985e-01 4.84 -1.429315404e-01 -1.429315404e-01 4.86 -1.356416513e-01 -1.356416513e-01 4.88 -1.284984734e-01 -1.284984734e-01 4.90 -1.215126882e-01 -1.215126882e-01 4.92 -1.146946042e-01 -1.146946042e-01 4.94 -1.080540484e-01 -1.080540484e-01 4.96 -1.016002619e-01 -1.016002619e-01 4.98 -9.534180272e-02 -9.534180272e-02 5.00 -8.928645755e-02 -8.928645755e-02 5.02 -8.344116272e-02 -8.344116272e-02 5.04 -7.781193689e-02 -7.781193689e-02 5.06 -7.240382580e-02 -7.240382580e-02 5.08 -6.722085993e-02 -6.722085993e-02 5.10 -6.226602556e-02 -6.226602556e-02 5.12 -5.754124930e-02 -5.754124930e-02 5.14 -5.304739621e-02 -5.304739621e-02 5.16 -4.878428088e-02 -4.878428088e-02 5.18 -4.475069111e-02 -4.475069111e-02 5.20 -4.094442336e-02 -4.094442336e-02 5.22 -3.736232885e-02 -3.736232885e-02 5.24 -3.400581387e-02 -3.400581387e-02 5.26 -3.093135625e-02 -3.093135625e-02 5.28 -2.805635947e-02 -2.805635947e-02 5.30 -2.537571653e-02 -2.537571653e-02 5.32 -2.288355337e-02 -2.288355337e-02 5.34 -2.057338543e-02 -2.057338543e-02 5.36 -1.843820961e-02 -1.843820961e-02 5.38 -1.647059591e-02 -1.647059591e-02 5.40 -1.466277751e-02 -1.466277751e-02 5.42 -1.300673816e-02 -1.300673816e-02 5.44 -1.149429586e-02 -1.149429586e-02 5.46 -1.011718189e-02 -1.011718189e-02 5.48 -8.867114483e-03 -8.867114483e-03 5.50 -7.735866572e-03 -7.735866572e-03 5.52 -6.715327105e-03 -6.715327105e-03 5.54 -5.797555710e-03 -5.797555710e-03 5.56 -4.974830495e-03 -4.974830495e-03 5.58 -4.239688993e-03 -4.239688993e-03 5.60 -3.584962313e-03 -3.584962313e-03 5.62 -3.003802713e-03 -3.003802713e-03 5.64 -2.489704876e-03 -2.489704876e-03 5.66 -2.036521243e-03 -2.036521243e-03 5.68 -1.638471832e-03 -1.638471832e-03 5.70 -1.290149005e-03 -1.290149005e-03 5.72 -9.865176909e-04 -9.865176909e-04 5.74 -7.229115720e-04 -7.229115720e-04 5.76 -4.950257656e-04 -4.950257656e-04 5.78 -2.989065180e-04 -2.989065180e-04 5.80 -1.309384164e-04 -1.309384164e-04 5.82 -1.286639555e-06 -1.286639555e-06 5.84 -7.369828227e-07 -7.369828227e-07 5.86 -2.543346615e-07 -2.543346615e-07 5.88 1.408818557e-07 1.408818557e-07 5.90 4.604074713e-07 4.604074713e-07 5.92 7.146720224e-07 7.146720224e-07 5.94 9.129179380e-07 9.129179380e-07 5.96 1.063314333e-06 1.063314333e-06 5.98 1.151389569e-06 1.151389569e-06 6.00 1.152032755e-06 1.152032755e-06