# 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 = BrCl2K # 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 1.478298549e+06 1.478298549e+06 1.32 nan nan 1.34 8.835653629e+05 nan 1.36 6.873085252e+05 6.873085252e+05 1.38 5.367649198e+05 5.367649198e+05 1.40 4.208144161e+05 4.208144161e+05 1.42 3.311522119e+05 3.311522119e+05 1.44 2.615499509e+05 2.615499509e+05 1.46 2.073152391e+05 2.073152391e+05 1.48 1.648993190e+05 1.648993190e+05 1.50 1.316078460e+05 1.316078460e+05 1.52 1.053861681e+05 1.053861681e+05 1.54 8.466234278e+04 8.466234278e+04 1.56 6.822926003e+04 6.822926003e+04 1.58 5.515588972e+04 5.515588972e+04 1.60 4.472224912e+04 4.472224912e+04 1.62 3.636951278e+04 3.636951278e+04 1.64 2.966238738e+04 2.966238738e+04 1.66 2.426056751e+04 2.426056751e+04 1.68 1.989738438e+04 1.989738438e+04 1.70 1.636320819e+04 1.636320819e+04 1.72 1.349256304e+04 1.349256304e+04 1.74 1.115445190e+04 1.115445190e+04 1.76 9.245011504e+03 9.245011504e+03 1.78 7.681596396e+03 7.681596396e+03 1.80 6.398230929e+03 6.398230929e+03 1.82 5.342117730e+03 5.342117730e+03 1.84 4.470870262e+03 4.470870262e+03 1.86 3.750401990e+03 3.750401990e+03 1.88 3.153239143e+03 3.153239143e+03 1.90 2.657130517e+03 2.657130517e+03 1.92 2.244043183e+03 2.244043183e+03 1.94 1.899335034e+03 1.899335034e+03 1.96 1.611030658e+03 1.611030658e+03 1.98 1.369383063e+03 1.369383063e+03 2.00 1.166416254e+03 1.166416254e+03 2.02 9.955854847e+02 9.955854847e+02 2.04 8.515100843e+02 8.515100843e+02 2.06 7.297580872e+02 7.297580872e+02 2.08 6.266823302e+02 6.266823302e+02 2.10 5.392310261e+02 5.392310261e+02 2.12 4.648925996e+02 4.648925996e+02 2.14 4.015817271e+02 4.015817271e+02 2.16 3.475666431e+02 3.475666431e+02 2.18 3.013897130e+02 3.013897130e+02 2.20 2.618408126e+02 2.618408126e+02 2.22 2.279059938e+02 2.279059938e+02 2.24 1.987348503e+02 1.987348503e+02 2.26 1.736169182e+02 1.736169182e+02 2.28 1.519460066e+02 1.519460066e+02 2.30 1.332146331e+02 1.332146331e+02 2.32 1.169945711e+02 1.169945711e+02 2.34 1.029252635e+02 1.029252635e+02 2.36 9.069833984e+01 9.069833984e+01 2.38 8.005268416e+01 8.005268416e+01 2.40 7.076705810e+01 7.076705810e+01 2.42 6.265315558e+01 6.265315558e+01 2.44 5.555027812e+01 5.555027812e+01 2.46 4.932160891e+01 4.932160891e+01 2.48 4.385019551e+01 4.385019551e+01 2.50 3.903965072e+01 3.903965072e+01 2.52 3.480002411e+01 3.480002411e+01 2.54 3.105663970e+01 3.105663970e+01 2.56 2.774493300e+01 2.774493300e+01 2.58 2.481301994e+01 2.481301994e+01 2.60 2.221338298e+01 2.221338298e+01 2.62 1.990386485e+01 1.990386485e+01 2.64 1.784927248e+01 1.784927248e+01 2.66 1.601899391e+01 1.601899391e+01 2.68 1.438592052e+01 1.438592052e+01 2.70 1.292715181e+01 1.292715181e+01 2.72 1.162294106e+01 1.162294106e+01 2.74 1.045552549e+01 1.045552549e+01 2.76 9.409368656e+00 9.409368656e+00 2.78 8.470772895e+00 8.470772895e+00 2.80 7.627738434e+00 7.627738434e+00 2.82 6.869620255e+00 6.869620255e+00 2.84 6.187757223e+00 6.187757223e+00 2.86 5.572822329e+00 5.572822329e+00 2.88 5.017681173e+00 5.017681173e+00 2.90 4.515921662e+00 4.515921662e+00 2.92 4.061764636e+00 4.061764636e+00 2.94 3.650127386e+00 3.650127386e+00 2.96 3.276422838e+00 3.276422838e+00 2.98 2.936606322e+00 2.936606322e+00 3.00 2.627112774e+00 2.627112774e+00 3.02 2.344860188e+00 2.344860188e+00 3.04 2.087075727e+00 2.087075727e+00 3.06 1.851334228e+00 1.851334228e+00 3.08 1.635445448e+00 1.635445448e+00 3.10 1.437553633e+00 1.437553633e+00 3.12 1.256001038e+00 1.256001038e+00 3.14 1.089331274e+00 1.089331274e+00 3.16 9.362629288e-01 9.362629288e-01 3.18 7.956653869e-01 7.956653869e-01 3.20 6.665367854e-01 6.665367854e-01 3.22 5.479841150e-01 5.479841150e-01 3.24 4.392054599e-01 4.392054599e-01 3.26 3.394743785e-01 3.394743785e-01 3.28 2.481297475e-01 2.481297475e-01 3.30 1.642210426e-01 1.642210426e-01 3.32 8.751399122e-02 8.751399122e-02 3.34 1.755606286e-02 1.755606286e-02 3.36 -4.618543109e-02 -4.618543109e-02 3.38 -1.041236976e-01 -1.041236976e-01 3.40 -1.567325194e-01 -1.567325194e-01 3.42 -2.045972420e-01 -2.045972420e-01 3.44 -2.481526509e-01 -2.481526509e-01 3.46 -2.876881420e-01 -2.876881420e-01 3.48 -3.236638341e-01 -3.236638341e-01 3.50 -3.565115717e-01 -3.565115717e-01 3.52 -3.870431085e-01 -3.870431085e-01 3.54 -4.152727122e-01 -4.152727122e-01 3.56 -4.411387939e-01 -4.411387939e-01 3.58 -4.649376747e-01 -4.649376747e-01 3.60 -4.869326414e-01 -4.869326414e-01 3.62 -5.073548213e-01 -5.073548213e-01 3.64 -5.264044321e-01 -5.264044321e-01 3.66 -5.442523841e-01 -5.442523841e-01 3.68 -5.610421965e-01 -5.610421965e-01 3.70 -5.768921765e-01 -5.768921765e-01 3.72 -5.918977987e-01 -5.918977987e-01 3.74 -6.061342155e-01 -6.061342155e-01 3.76 -6.196588325e-01 -6.196588325e-01 3.78 -6.325128912e-01 -6.325128912e-01 3.80 -6.447260637e-01 -6.447260637e-01 3.82 -6.563188046e-01 -6.563188046e-01 3.84 -6.673022283e-01 -6.673022283e-01 3.86 -6.776813733e-01 -6.776813733e-01 3.88 -6.874569779e-01 -6.874569779e-01 3.90 -6.966270132e-01 -6.966270132e-01 3.92 -7.051879685e-01 -7.051879685e-01 3.94 -7.131358950e-01 -7.131358950e-01 3.96 -7.204672191e-01 -7.204672191e-01 3.98 -7.271793432e-01 -7.271793432e-01 4.00 -7.332698916e-01 -7.332698916e-01 4.02 -7.387366983e-01 -7.387366983e-01 4.04 -7.440478176e-01 -7.440478176e-01 4.06 -7.487060151e-01 -7.487060151e-01 4.08 -7.526582141e-01 -7.526582141e-01 4.10 -7.559298218e-01 -7.559298218e-01 4.12 -7.585446226e-01 -7.585446226e-01 4.14 -7.605248955e-01 -7.605248955e-01 4.16 -7.618915140e-01 -7.618915140e-01 4.18 -7.626640330e-01 -7.626640330e-01 4.20 -7.628607680e-01 -7.628607680e-01 4.22 -7.625784382e-01 -7.625784382e-01 4.24 -7.617610341e-01 -7.617610341e-01 4.26 -7.603965744e-01 -7.603965744e-01 4.28 -7.585026260e-01 -7.585026260e-01 4.30 -7.560954110e-01 -7.560954110e-01 4.32 -7.531967076e-01 -7.531967076e-01 4.34 -7.498625267e-01 -7.498625267e-01 4.36 -7.460462821e-01 -7.460462821e-01 4.38 -7.417622272e-01 -7.417622272e-01 4.40 -7.370238903e-01 -7.370238903e-01 4.42 -7.318442752e-01 -7.318442752e-01 4.44 -7.262259779e-01 -7.262259779e-01 4.46 -7.201772949e-01 -7.201772949e-01 4.48 -7.137244531e-01 -7.137244531e-01 4.50 -7.068844490e-01 -7.068844490e-01 4.52 -6.996700530e-01 -6.996700530e-01 4.54 -6.920945590e-01 -6.920945590e-01 4.56 -6.841718945e-01 -6.841718945e-01 4.58 -6.759167085e-01 -6.759167085e-01 4.60 -6.673444358e-01 -6.673444358e-01 4.62 -6.584712257e-01 -6.584712257e-01 4.64 -6.493132495e-01 -6.493132495e-01 4.66 -6.398895927e-01 -6.398895927e-01 4.68 -6.302189404e-01 -6.302189404e-01 4.70 -6.203206929e-01 -6.203206929e-01 4.72 -6.102148750e-01 -6.102148750e-01 4.74 -5.999220236e-01 -5.999220236e-01 4.76 -5.894627918e-01 -5.894627918e-01 4.78 -5.788582066e-01 -5.788582066e-01 4.80 -5.681299608e-01 -5.681299608e-01 4.82 -5.572991429e-01 -5.572991429e-01 4.84 -5.463859020e-01 -5.463859020e-01 4.86 -5.354114096e-01 -5.354114096e-01 4.88 -5.243954072e-01 -5.243954072e-01 4.90 -5.133568417e-01 -5.133568417e-01 4.92 -5.023137090e-01 -5.023137090e-01 4.94 -4.912832878e-01 -4.912832878e-01 4.96 -4.802875002e-01 -4.802875002e-01 4.98 -4.693328109e-01 -4.693328109e-01 5.00 -4.584324033e-01 -4.584324033e-01 5.02 -4.475979524e-01 -4.475979524e-01 5.04 -4.368396286e-01 -4.368396286e-01 5.06 -4.261660972e-01 -4.261660972e-01 5.08 -4.155845415e-01 -4.155845415e-01 5.10 -4.051007123e-01 -4.051007123e-01 5.12 -3.947189993e-01 -3.947189993e-01 5.14 -3.844425245e-01 -3.844425245e-01 5.16 -3.742732540e-01 -3.742732540e-01 5.18 -3.642121265e-01 -3.642121265e-01 5.20 -3.542591940e-01 -3.542591940e-01 5.22 -3.444137723e-01 -3.444137723e-01 5.24 -3.346745980e-01 -3.346745980e-01 5.26 -3.250399877e-01 -3.250399877e-01 5.28 -3.155079966e-01 -3.155079966e-01 5.30 -3.060765730e-01 -3.060765730e-01 5.32 -2.967437057e-01 -2.967437057e-01 5.34 -2.875075614e-01 -2.875075614e-01 5.36 -2.783666098e-01 -2.783666098e-01 5.38 -2.693197342e-01 -2.693197342e-01 5.40 -2.603663256e-01 -2.603663256e-01 5.42 -2.515063601e-01 -2.515063601e-01 5.44 -2.427511888e-01 -2.427511888e-01 5.46 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