# 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 = CsId2Li # 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 1.765249767e+06 1.765249767e+06 1.42 1.406828544e+06 1.406828544e+06 1.44 1.125776233e+06 1.125776233e+06 1.46 9.044678412e+05 9.044678412e+05 1.48 7.294909390e+05 7.294909390e+05 1.50 5.905932181e+05 5.905932181e+05 1.52 4.799058512e+05 4.799058512e+05 1.54 3.913635396e+05 3.913635396e+05 1.56 3.202728849e+05 3.202728849e+05 1.58 2.629870164e+05 2.629870164e+05 1.60 2.166623631e+05 2.166623631e+05 1.62 1.790723576e+05 1.790723576e+05 1.64 1.484673184e+05 1.484673184e+05 1.66 1.234674766e+05 1.234674766e+05 1.68 1.029809496e+05 1.029809496e+05 1.70 8.614051645e+04 8.614051645e+04 1.72 7.225517826e+04 7.225517826e+04 1.74 6.077234108e+04 6.077234108e+04 1.76 5.124886063e+04 5.124886063e+04 1.78 4.332820120e+04 4.332820120e+04 1.80 3.672253407e+04 3.672253407e+04 1.82 3.119874534e+04 3.119874534e+04 1.84 2.656769400e+04 2.656769400e+04 1.86 2.267520523e+04 2.267520523e+04 1.88 1.939544557e+04 1.939544557e+04 1.90 1.662531862e+04 1.662531862e+04 1.92 1.428019901e+04 1.428019901e+04 1.94 1.229036116e+04 1.229036116e+04 1.96 1.059825282e+04 1.059825282e+04 1.98 9.156193062e+03 9.156193062e+03 2.00 7.924663829e+03 7.924663829e+03 2.02 6.870816665e+03 6.870816665e+03 2.04 5.967237215e+03 5.967237215e+03 2.06 5.191009378e+03 5.191009378e+03 2.08 4.522919981e+03 4.522919981e+03 2.10 3.946870048e+03 3.946870048e+03 2.12 3.449310405e+03 3.449310405e+03 2.14 3.018802114e+03 3.018802114e+03 2.16 2.645692837e+03 2.645692837e+03 2.18 2.321801611e+03 2.321801611e+03 2.20 2.040195124e+03 2.040195124e+03 2.22 1.794981284e+03 1.794981284e+03 2.24 1.581142689e+03 1.581142689e+03 2.26 1.394394753e+03 1.394394753e+03 2.28 1.231077027e+03 1.231077027e+03 2.30 1.088055239e+03 1.088055239e+03 2.32 9.626413138e+02 9.626413138e+02 2.34 8.525183647e+02 8.525183647e+02 2.36 7.557020121e+02 7.557020121e+02 2.38 6.704877425e+02 6.704877425e+02 2.40 5.953941557e+02 5.953941557e+02 2.42 5.291412629e+02 5.291412629e+02 2.44 4.706264479e+02 4.706264479e+02 2.46 4.188920510e+02 4.188920510e+02 2.48 3.731045534e+02 3.731045534e+02 2.50 3.325393863e+02 3.325393863e+02 2.52 2.965608904e+02 2.965608904e+02 2.54 2.646223938e+02 2.646223938e+02 2.56 2.362457227e+02 2.362457227e+02 2.58 2.110117400e+02 2.110117400e+02 2.60 1.885526751e+02 1.885526751e+02 2.62 1.685469367e+02 1.685469367e+02 2.64 1.507124865e+02 1.507124865e+02 2.66 1.348015011e+02 1.348015011e+02 2.68 1.205961589e+02 1.205961589e+02 2.70 1.079047414e+02 1.079047414e+02 2.72 9.655817997e+01 9.655817997e+01 2.74 8.640473958e+01 8.640473958e+01 2.76 7.731449838e+01 7.731449838e+01 2.78 6.917282554e+01 6.917282554e+01 2.80 6.187672879e+01 6.187672879e+01 2.82 5.533500716e+01 5.533500716e+01 2.84 4.946670083e+01 4.946670083e+01 2.86 4.419975500e+01 4.419975500e+01 2.88 3.947126083e+01 3.947126083e+01 2.90 3.522410150e+01 3.522410150e+01 2.92 3.140816488e+01 3.140816488e+01 2.94 2.797867834e+01 2.797867834e+01 2.96 2.489564682e+01 2.489564682e+01 2.98 2.212340194e+01 2.212340194e+01 3.00 1.963010759e+01 1.963010759e+01 3.02 1.738732538e+01 1.738732538e+01 3.04 1.536810461e+01 1.536810461e+01 3.06 1.355096104e+01 1.355096104e+01 3.08 1.191608911e+01 1.191608911e+01 3.10 1.044519629e+01 1.044519629e+01 3.12 9.121955026e+00 9.121955026e+00 3.14 7.931687558e+00 7.931687558e+00 3.16 6.861233718e+00 6.861233718e+00 3.18 5.898628932e+00 5.898628932e+00 3.20 5.033254832e+00 5.033254832e+00 3.22 4.255678249e+00 4.255678249e+00 3.24 3.557317013e+00 3.557317013e+00 3.26 2.930155167e+00 2.930155167e+00 3.28 2.367376117e+00 2.367376117e+00 3.30 1.863021038e+00 1.863021038e+00 3.32 1.411474786e+00 1.411474786e+00 3.34 1.007620359e+00 1.007620359e+00 3.36 6.469139102e-01 6.469139102e-01 3.38 3.253189820e-01 3.253189820e-01 3.40 3.913535853e-02 3.913535853e-02 3.42 -2.149753332e-01 -2.149753332e-01 3.44 -4.400277321e-01 -4.400277321e-01 3.46 -6.392615216e-01 -6.392615216e-01 3.48 -8.148341775e-01 -8.148341775e-01 3.50 -9.686488746e-01 -9.686488746e-01 3.52 -1.102743838e+00 -1.102743838e+00 3.54 -1.218981329e+00 -1.218981329e+00 3.56 -1.319051763e+00 -1.319051763e+00 3.58 -1.404492647e+00 -1.404492647e+00 3.60 -1.476706026e+00 -1.476706026e+00 3.62 -1.536972012e+00 -1.536972012e+00 3.64 -1.586460706e+00 -1.586460706e+00 3.66 -1.626242692e+00 -1.626242692e+00 3.68 -1.657461300e+00 -1.657461300e+00 3.70 -1.680828629e+00 -1.680828629e+00 3.72 -1.697232745e+00 -1.697232745e+00 3.74 -1.707359223e+00 -1.707359223e+00 3.76 -1.711884523e+00 -1.711884523e+00 3.78 -1.711448933e+00 -1.711448933e+00 3.80 -1.706663682e+00 -1.706663682e+00 3.82 -1.698062457e+00 -1.698062457e+00 3.84 -1.686120588e+00 -1.686120588e+00 3.86 -1.671248554e+00 -1.671248554e+00 3.88 -1.653844182e+00 -1.653844182e+00 3.90 -1.634270608e+00 -1.634270608e+00 3.92 -1.612854611e+00 -1.612854611e+00 3.94 -1.589889203e+00 -1.589889203e+00 3.96 -1.565636094e+00 -1.565636094e+00 3.98 -1.540328046e+00 -1.540328046e+00 4.00 -1.514171141e+00 -1.514171141e+00 4.02 -1.487346963e+00 -1.487346963e+00 4.04 -1.460014703e+00 -1.460014703e+00 4.06 -1.432310652e+00 -1.432310652e+00 4.08 -1.404356925e+00 -1.404356925e+00 4.10 -1.376258720e+00 -1.376258720e+00 4.12 -1.348200831e+00 -1.348200831e+00 4.14 -1.320190148e+00 -1.320190148e+00 4.16 -1.292245404e+00 -1.292245404e+00 4.18 -1.264422706e+00 -1.264422706e+00 4.20 -1.236769149e+00 -1.236769149e+00 4.22 -1.209324035e+00 -1.209324035e+00 4.24 -1.182119980e+00 -1.182119980e+00 4.26 -1.155183897e+00 -1.155183897e+00 4.28 -1.128572487e+00 -1.128572487e+00 4.30 -1.102297878e+00 -1.102297878e+00 4.32 -1.076336133e+00 -1.076336133e+00 4.34 -1.050699824e+00 -1.050699824e+00 4.36 -1.025399497e+00 -1.025399497e+00 4.38 -1.000443493e+00 -1.000443493e+00 4.40 -9.758382602e-01 -9.758382602e-01 4.42 -9.515887226e-01 -9.515887226e-01 4.44 -9.276984941e-01 -9.276984941e-01 4.46 -9.041700413e-01 -9.041700413e-01 4.48 -8.810048146e-01 -8.810048146e-01 4.50 -8.583767593e-01 -8.583767593e-01 4.52 -8.361358742e-01 -8.361358742e-01 4.54 -8.142138666e-01 -8.142138666e-01 4.56 -7.926165440e-01 -7.926165440e-01 4.58 -7.713479390e-01 -7.713479390e-01 4.60 -7.504104874e-01 -7.504104874e-01 4.62 -7.298051994e-01 -7.298051994e-01 4.64 -7.095318255e-01 -7.095318255e-01 4.66 -6.895888163e-01 -6.895888163e-01 4.68 -6.699724863e-01 -6.699724863e-01 4.70 -6.506815924e-01 -6.506815924e-01 4.72 -6.317123572e-01 -6.317123572e-01 4.74 -6.130604904e-01 -6.130604904e-01 4.76 -5.947213211e-01 -5.947213211e-01 4.78 -5.766899225e-01 -5.766899225e-01 4.80 -5.589612305e-01 -5.589612305e-01 4.82 -5.415301562e-01 -5.415301562e-01 4.84 -5.243916895e-01 -5.243916895e-01 4.86 -5.075409955e-01 -5.075409955e-01 4.88 -4.909735028e-01 -4.909735028e-01 4.90 -4.746849823e-01 -4.746849823e-01 4.92 -4.586716171e-01 -4.586716171e-01 4.94 -4.429300618e-01 -4.429300618e-01 4.96 -4.274571777e-01 -4.274571777e-01 4.98 -4.122496751e-01 -4.122496751e-01 5.00 -3.973074379e-01 -3.973074379e-01 5.02 -3.826293811e-01 -3.826293811e-01 5.04 -3.682150371e-01 -3.682150371e-01 5.06 -3.540645527e-01 -3.540645527e-01 5.08 -3.401786751e-01 -3.401786751e-01 5.10 -3.265587283e-01 -3.265587283e-01 5.12 -3.132065798e-01 -3.132065798e-01 5.14 -3.001245979e-01 -3.001245979e-01 5.16 -2.873156015e-01 -2.873156015e-01 5.18 -2.747828013e-01 -2.747828013e-01 5.20 -2.625297359e-01 -2.625297359e-01 5.22 -2.505602004e-01 -2.505602004e-01 5.24 -2.388786934e-01 -2.388786934e-01 5.26 -2.274972726e-01 -2.274972726e-01 5.28 -2.164100434e-01 -2.164100434e-01 5.30 -2.056212310e-01 -2.056212310e-01 5.32 -1.951349602e-01 -1.951349602e-01 5.34 -1.849855760e-01 -1.849855760e-01 5.36 -1.751451303e-01 -1.751451303e-01 5.38 -1.656125348e-01 -1.656125348e-01 5.40 -1.563927386e-01 -1.563927386e-01 5.42 -1.474942378e-01 -1.474942378e-01 5.44 -1.389106379e-01 -1.389106379e-01 5.46 -1.306435352e-01 -1.306435352e-01 5.48 -1.226937956e-01 -1.226937956e-01 5.50 -1.150615297e-01 -1.150615297e-01 5.52 -1.077460746e-01 -1.077460746e-01 5.54 -1.007459847e-01 -1.007459847e-01 5.56 -9.405903084e-02 -9.405903084e-02 5.58 -8.768220650e-02 -8.768220650e-02 5.60 -8.161174300e-02 -8.161174300e-02 5.62 -7.584313151e-02 -7.584313151e-02 5.64 -7.037115244e-02 -7.037115244e-02 5.66 -6.518991128e-02 -6.518991128e-02 5.68 -6.029288036e-02 -6.029288036e-02 5.70 -5.567294576e-02 -5.567294576e-02 5.72 -5.132245873e-02 -5.132245873e-02 5.74 -4.723329064e-02 -4.723329064e-02 5.76 -4.339689076e-02 -4.339689076e-02 5.78 -3.980434604e-02 -3.980434604e-02 5.80 -3.644644199e-02 -3.644644199e-02 5.82 -3.331372390e-02 -3.331372390e-02 5.84 -3.039655773e-02 -3.039655773e-02 5.86 -2.768518974e-02 -2.768518974e-02 5.88 -2.516980439e-02 -2.516980439e-02 5.90 -2.284057993e-02 -2.284057993e-02 5.92 -2.068774093e-02 -2.068774093e-02 5.94 -1.870160759e-02 -1.870160759e-02 5.96 -1.687264134e-02 -1.687264134e-02 5.98 -1.519148635e-02 -1.519148635e-02 6.00 -1.364900691e-02 -1.364900691e-02