# 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 = Cl2KNa # 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 1.141912595e+05 1.141912595e+05 1.32 9.423487226e+04 9.423487226e+04 1.34 7.798761713e+04 7.798761713e+04 1.36 6.471926593e+04 6.471926593e+04 1.38 5.385159927e+04 5.385159927e+04 1.40 4.492489941e+04 4.492489941e+04 1.42 3.757172189e+04 3.757172189e+04 1.44 3.149874383e+04 3.149874383e+04 1.46 2.646972232e+04 2.646972232e+04 1.48 2.229451855e+04 2.229451855e+04 1.50 1.881970270e+04 1.881970270e+04 1.52 1.592059124e+04 1.592059124e+04 1.54 1.349625558e+04 1.349625558e+04 1.56 1.146438314e+04 1.146438314e+04 1.58 9.757513917e+03 9.757513917e+03 1.60 8.320582243e+03 8.320582243e+03 1.62 7.108438622e+03 7.108438622e+03 1.64 6.083855419e+03 6.083855419e+03 1.66 5.215974634e+03 5.215974634e+03 1.68 4.479414022e+03 4.479414022e+03 1.70 3.853142284e+03 3.853142284e+03 1.72 3.319741270e+03 3.319741270e+03 1.74 2.864585691e+03 2.864585691e+03 1.76 2.475482964e+03 2.475482964e+03 1.78 2.142281458e+03 2.142281458e+03 1.80 1.856486559e+03 1.856486559e+03 1.82 1.610973600e+03 1.610973600e+03 1.84 1.399717839e+03 1.399717839e+03 1.86 1.217688924e+03 1.217688924e+03 1.88 1.060598147e+03 1.060598147e+03 1.90 9.248305326e+02 9.248305326e+02 1.92 8.073440184e+02 8.073440184e+02 1.94 7.055526004e+02 7.055526004e+02 1.96 6.172142862e+02 6.172142862e+02 1.98 5.404554399e+02 5.404554399e+02 2.00 4.736748634e+02 4.736748634e+02 2.02 4.155075399e+02 4.155075399e+02 2.04 3.647807695e+02 3.647807695e+02 2.06 3.204909710e+02 3.204909710e+02 2.08 2.817909164e+02 2.817909164e+02 2.10 2.479203277e+02 2.479203277e+02 2.12 2.182448764e+02 2.182448764e+02 2.14 1.922171363e+02 1.922171363e+02 2.16 1.693648261e+02 1.693648261e+02 2.18 1.492796504e+02 1.492796504e+02 2.20 1.316098420e+02 1.316098420e+02 2.22 1.160491273e+02 1.160491273e+02 2.24 1.023368370e+02 1.023368370e+02 2.26 9.024417218e+01 9.024417218e+01 2.28 7.956413539e+01 7.956413539e+01 2.30 7.012324535e+01 7.012324535e+01 2.32 6.177122637e+01 6.177122637e+01 2.34 5.437528603e+01 5.437528603e+01 2.36 4.782265072e+01 4.782265072e+01 2.38 4.201341686e+01 4.201341686e+01 2.40 3.686003647e+01 3.686003647e+01 2.42 3.228591197e+01 3.228591197e+01 2.44 2.822391718e+01 2.822391718e+01 2.46 2.461516042e+01 2.461516042e+01 2.48 2.140778775e+01 2.140778775e+01 2.50 1.855970953e+01 1.855970953e+01 2.52 1.602763454e+01 1.602763454e+01 2.54 1.377591678e+01 1.377591678e+01 2.56 1.177207202e+01 1.177207202e+01 2.58 9.989557863e+00 9.989557863e+00 2.60 8.404727274e+00 8.404727274e+00 2.62 6.995884213e+00 6.995884213e+00 2.64 5.743817642e+00 5.743817642e+00 2.66 4.631910341e+00 4.631910341e+00 2.68 3.645249310e+00 3.645249310e+00 2.70 2.770309822e+00 2.770309822e+00 2.72 1.995104520e+00 1.995104520e+00 2.74 1.309028518e+00 1.309028518e+00 2.76 7.026244517e-01 7.026244517e-01 2.78 1.674509038e-01 1.674509038e-01 2.80 -3.040218133e-01 -3.040218133e-01 2.82 -7.185762613e-01 -7.185762613e-01 2.84 -1.081596311e+00 -1.081596311e+00 2.86 -1.399432515e+00 -1.399432515e+00 2.88 -1.676600788e+00 -1.676600788e+00 2.90 -1.917308717e+00 -1.917308717e+00 2.92 -2.125391880e+00 -2.125391880e+00 2.94 -2.304154411e+00 -2.304154411e+00 2.96 -2.456765692e+00 -2.456765692e+00 2.98 -2.585903294e+00 -2.585903294e+00 3.00 -2.693987645e+00 -2.693987645e+00 3.02 -2.783142946e+00 -2.783142946e+00 3.04 -2.855087413e+00 -2.855087413e+00 3.06 -2.911703093e+00 -2.911703093e+00 3.08 -2.954506471e+00 -2.954506471e+00 3.10 -2.984794434e+00 -2.984794434e+00 3.12 -3.003757800e+00 -3.003757800e+00 3.14 -3.012467967e+00 -3.012467967e+00 3.16 -3.011893898e+00 -3.011893898e+00 3.18 -3.002917122e+00 -3.002917122e+00 3.20 -2.986344816e+00 -2.986344816e+00 3.22 -2.962920312e+00 -2.962920312e+00 3.24 -2.933334296e+00 -2.933334296e+00 3.26 -2.898258219e+00 -2.898258219e+00 3.28 -2.858277395e+00 -2.858277395e+00 3.30 -2.814281528e+00 -2.814281528e+00 3.32 -2.766476977e+00 -2.766476977e+00 3.34 -2.715291742e+00 -2.715291742e+00 3.36 -2.661235265e+00 -2.661235265e+00 3.38 -2.604736181e+00 -2.604736181e+00 3.40 -2.546314149e+00 -2.546314149e+00 3.42 -2.486382891e+00 -2.486382891e+00 3.44 -2.425344886e+00 -2.425344886e+00 3.46 -2.363562432e+00 -2.363562432e+00 3.48 -2.301376555e+00 -2.301376555e+00 3.50 -2.239099457e+00 -2.239099457e+00 3.52 -2.177014157e+00 -2.177014157e+00 3.54 -2.115374276e+00 -2.115374276e+00 3.56 -2.054404061e+00 -2.054404061e+00 3.58 -1.994298681e+00 -1.994298681e+00 3.60 -1.935224842e+00 -1.935224842e+00 3.62 -1.877321733e+00 -1.877321733e+00 3.64 -1.820702283e+00 -1.820702283e+00 3.66 -1.765454722e+00 -1.765454722e+00 3.68 -1.711644394e+00 -1.711644394e+00 3.70 -1.659315784e+00 -1.659315784e+00 3.72 -1.608494684e+00 -1.608494684e+00 3.74 -1.559190460e+00 -1.559190460e+00 3.76 -1.511398332e+00 -1.511398332e+00 3.78 -1.465098686e+00 -1.465098686e+00 3.80 -1.420265447e+00 -1.420265447e+00 3.82 -1.376868122e+00 -1.376868122e+00 3.84 -1.334865493e+00 -1.334865493e+00 3.86 -1.294214661e+00 -1.294214661e+00 3.88 -1.254868789e+00 -1.254868789e+00 3.90 -1.216779500e+00 -1.216779500e+00 3.92 -1.179897962e+00 -1.179897962e+00 3.94 -1.144175690e+00 -1.144175690e+00 3.96 -1.109576464e+00 -1.109576464e+00 3.98 -1.076089810e+00 -1.076089810e+00 4.00 -1.043613704e+00 -1.043613704e+00 4.02 -1.012106353e+00 -1.012106353e+00 4.04 -9.819897014e-01 -9.819897014e-01 4.06 -9.527248818e-01 -9.527248818e-01 4.08 -9.242170448e-01 -9.242170448e-01 4.10 -8.964497294e-01 -8.964497294e-01 4.12 -8.694048171e-01 -8.694048171e-01 4.14 -8.430627286e-01 -8.430627286e-01 4.16 -8.174026156e-01 -8.174026156e-01 4.18 -7.924025486e-01 -7.924025486e-01 4.20 -7.680397036e-01 -7.680397036e-01 4.22 -7.442905473e-01 -7.442905473e-01 4.24 -7.211310227e-01 -7.211310227e-01 4.26 -6.985367351e-01 -6.985367351e-01 4.28 -6.764831399e-01 -6.764831399e-01 4.30 -6.549457305e-01 -6.549457305e-01 4.32 -6.339069717e-01 -6.339069717e-01 4.34 -6.133849708e-01 -6.133849708e-01 4.36 -5.932967183e-01 -5.932967183e-01 4.38 -5.736214810e-01 -5.736214810e-01 4.40 -5.543392696e-01 -5.543392696e-01 4.42 -5.354310333e-01 -5.354310333e-01 4.44 -5.168750818e-01 -5.168750818e-01 4.46 -4.986547928e-01 -4.986547928e-01 4.48 -4.807600074e-01 -4.807600074e-01 4.50 -4.631770449e-01 -4.631770449e-01 4.52 -4.458939776e-01 -4.458939776e-01 4.54 -4.289007322e-01 -4.289007322e-01 4.56 -4.121886258e-01 -4.121886258e-01 4.58 -3.957520922e-01 -3.957520922e-01 4.60 -3.795869675e-01 -3.795869675e-01 4.62 -3.636907162e-01 -3.636907162e-01 4.64 -3.480601336e-01 -3.480601336e-01 4.66 -3.327006895e-01 -3.327006895e-01 4.68 -3.176158004e-01 -3.176158004e-01 4.70 -3.028105571e-01 -3.028105571e-01 4.72 -2.882915752e-01 -2.882915752e-01 4.74 -2.740668219e-01 -2.740668219e-01 4.76 -2.601454215e-01 -2.601454215e-01 4.78 -2.465374436e-01 -2.465374436e-01 4.80 -2.332536773e-01 -2.332536773e-01 4.82 -2.203053864e-01 -2.203053864e-01 4.84 -2.077038058e-01 -2.077038058e-01 4.86 -1.954607676e-01 -1.954607676e-01 4.88 -1.836495536e-01 -1.836495536e-01 4.90 -1.723458596e-01 -1.723458596e-01 4.92 -1.614077119e-01 -1.614077119e-01 4.94 -1.508469748e-01 -1.508469748e-01 4.96 -1.406741745e-01 -1.406741745e-01 4.98 -1.308983496e-01 -1.308983496e-01 5.00 -1.215269247e-01 -1.215269247e-01 5.02 -1.125656099e-01 -1.125656099e-01 5.04 -1.040183264e-01 -1.040183264e-01 5.06 -9.588716014e-02 -9.588716014e-02 5.08 -8.817234297e-02 -8.817234297e-02 5.10 -8.087226051e-02 -8.087226051e-02 5.12 -7.398348668e-02 -7.398348668e-02 5.14 -6.750084256e-02 -6.750084256e-02 5.16 -6.141747792e-02 -6.141747792e-02 5.18 -5.572497301e-02 -5.572497301e-02 5.20 -5.041345793e-02 -5.041345793e-02 5.22 -4.547174668e-02 -4.547174668e-02 5.24 -4.088748281e-02 -4.088748281e-02 5.26 -3.664729361e-02 -3.664729361e-02 5.28 -3.273694970e-02 -3.273694970e-02 5.30 -2.914152695e-02 -2.914152695e-02 5.32 -2.584556802e-02 -2.584556802e-02 5.34 -2.283324065e-02 -2.283324065e-02 5.36 -2.008849048e-02 -2.008849048e-02 5.38 -1.759518620e-02 -1.759518620e-02 5.40 -1.533725528e-02 -1.533725528e-02 5.42 -1.329880875e-02 -1.329880875e-02 5.44 -1.147494789e-02 -1.147494789e-02 5.46 -9.894714167e-03 -9.894714167e-03 5.48 -8.479405080e-03 -8.479405080e-03 5.50 -7.215856511e-03 -7.215856511e-03 5.52 -6.091428354e-03 -6.091428354e-03 5.54 -5.094057232e-03 -5.094057232e-03 5.56 -4.212298410e-03 -4.212298410e-03 5.58 -3.435355683e-03 -3.435355683e-03 5.60 -2.753100142e-03 -2.753100142e-03 5.62 -2.156078828e-03 -2.156078828e-03 5.64 -1.635514345e-03 -1.635514345e-03 5.66 -1.183296541e-03 -1.183296541e-03 5.68 -7.919673827e-04 -7.919673827e-04 5.70 -5.650756650e-04 -5.650756650e-04 5.72 -4.499172606e-04 -4.499172606e-04 5.74 -3.483543672e-04 -3.483543672e-04 5.76 -2.590708429e-04 -2.590708429e-04 5.78 -1.808515404e-04 -1.808515404e-04 5.80 -1.125776183e-04 -1.125776183e-04 5.82 -5.322169329e-05 -5.322169329e-05 5.84 -1.842892260e-06 -1.842892260e-06 5.86 2.216325944e-05 2.216325944e-05 5.88 2.034331028e-05 2.034331028e-05 5.90 1.865182275e-05 1.865182275e-05 5.92 1.708145065e-05 1.708145065e-05 5.94 1.562513114e-05 1.562513114e-05 5.96 1.427608439e-05 1.427608439e-05 5.98 1.302781223e-05 1.302781223e-05 6.00 1.187409600e-05 1.187409600e-05