# 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 = ClF2Li # 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 3.247728501e+03 1.20 2.598198033e+03 2.598198033e+03 1.22 2.087233947e+03 2.087233947e+03 1.24 1.683538144e+03 1.683538144e+03 1.26 1.363495152e+03 1.363495152e+03 1.28 1.108856469e+03 1.108856469e+03 1.30 9.055370002e+02 9.055370002e+02 1.32 7.425237845e+02 7.425237845e+02 1.34 6.112785038e+02 6.112785038e+02 1.36 5.053641322e+02 5.053641322e+02 1.38 4.195922056e+02 4.195922056e+02 1.40 3.498616464e+02 3.498616464e+02 1.42 2.930003916e+02 2.930003916e+02 1.44 2.464571718e+02 2.464571718e+02 1.46 2.082095389e+02 2.082095389e+02 1.48 1.766703054e+02 1.766703054e+02 1.50 1.506086789e+02 1.506086789e+02 1.52 1.289958186e+02 1.289958186e+02 1.54 1.110038608e+02 1.110038608e+02 1.56 9.597664344e+01 9.597664344e+01 1.58 8.337256768e+01 8.337256768e+01 1.60 7.274823650e+01 7.274823650e+01 1.62 6.375925013e+01 6.375925013e+01 1.64 5.613955762e+01 5.613955762e+01 1.66 4.965448227e+01 4.965448227e+01 1.68 4.410400207e+01 4.410400207e+01 1.70 3.934054343e+01 3.934054343e+01 1.72 3.523790821e+01 3.523790821e+01 1.74 3.168659001e+01 3.168659001e+01 1.76 2.860016813e+01 2.860016813e+01 1.78 2.590872122e+01 2.590872122e+01 1.80 2.355095710e+01 2.355095710e+01 1.82 2.146831204e+01 2.146831204e+01 1.84 1.962216511e+01 1.962216511e+01 1.86 1.798259737e+01 1.798259737e+01 1.88 1.652380033e+01 1.652380033e+01 1.90 1.522024334e+01 1.522024334e+01 1.92 1.405024070e+01 1.405024070e+01 1.94 1.299569898e+01 1.299569898e+01 1.96 1.204130889e+01 1.204130889e+01 1.98 1.117397214e+01 1.117397214e+01 2.00 1.038264373e+01 1.038264373e+01 2.02 9.654575134e+00 9.654575134e+00 2.04 8.985244590e+00 8.985244590e+00 2.06 8.368192783e+00 8.368192783e+00 2.08 7.797206960e+00 7.797206960e+00 2.10 7.266531817e+00 7.266531817e+00 2.12 6.770791209e+00 6.770791209e+00 2.14 6.307162460e+00 6.307162460e+00 2.16 5.872439006e+00 5.872439006e+00 2.18 5.462981846e+00 5.462981846e+00 2.20 5.078154130e+00 5.078154130e+00 2.22 4.716079860e+00 4.716079860e+00 2.24 4.375024010e+00 4.375024010e+00 2.26 4.053384798e+00 4.053384798e+00 2.28 3.750065433e+00 3.750065433e+00 2.30 3.464278984e+00 3.464278984e+00 2.32 3.195092339e+00 3.195092339e+00 2.34 2.940432520e+00 2.940432520e+00 2.36 2.701120169e+00 2.701120169e+00 2.38 2.476915627e+00 2.476915627e+00 2.40 2.267278130e+00 2.267278130e+00 2.42 2.071559117e+00 2.071559117e+00 2.44 1.889156259e+00 1.889156259e+00 2.46 1.719485398e+00 1.719485398e+00 2.48 1.561979475e+00 1.561979475e+00 2.50 1.416025843e+00 1.416025843e+00 2.52 1.280170859e+00 1.280170859e+00 2.54 1.155165255e+00 1.155165255e+00 2.56 1.040377191e+00 1.040377191e+00 2.58 9.351934197e-01 9.351934197e-01 2.60 8.390154297e-01 8.390154297e-01 2.62 7.510935861e-01 7.510935861e-01 2.64 6.709779670e-01 6.709779670e-01 2.66 5.981880235e-01 5.981880235e-01 2.68 5.321513617e-01 5.321513617e-01 2.70 4.719696754e-01 4.719696754e-01 2.72 4.173299746e-01 4.173299746e-01 2.74 3.678405423e-01 3.678405423e-01 2.76 3.229624163e-01 3.229624163e-01 2.78 2.821790632e-01 2.821790632e-01 2.80 2.449997521e-01 2.449997521e-01 2.82 2.109635099e-01 2.109635099e-01 2.84 1.795608525e-01 1.795608525e-01 2.86 1.500789233e-01 1.500789233e-01 2.88 1.226096902e-01 1.226096902e-01 2.90 9.689819313e-02 9.689819313e-02 2.92 7.266548834e-02 7.266548834e-02 2.94 4.966670884e-02 4.966670884e-02 2.96 2.770210978e-02 2.770210978e-02 2.98 6.612222624e-03 6.612222624e-03 3.00 -1.373989677e-02 -1.373989677e-02 3.02 -3.359904876e-02 -3.359904876e-02 3.04 -5.285369854e-02 -5.285369854e-02 3.06 -7.149788276e-02 -7.149788276e-02 3.08 -8.955763983e-02 -8.955763983e-02 3.10 -1.070459690e-01 -1.070459690e-01 3.12 -1.239614366e-01 -1.239614366e-01 3.14 -1.402944123e-01 -1.402944123e-01 3.16 -1.560306760e-01 -1.560306760e-01 3.18 -1.711545290e-01 -1.711545290e-01 3.20 -1.856513829e-01 -1.856513829e-01 3.22 -1.995098226e-01 -1.995098226e-01 3.24 -2.127231584e-01 -2.127231584e-01 3.26 -2.252904916e-01 -2.252904916e-01 3.28 -2.372167267e-01 -2.372167267e-01 3.30 -2.491971435e-01 -2.491971435e-01 3.32 -2.605621348e-01 -2.605621348e-01 3.34 -2.711656580e-01 -2.711656580e-01 3.36 -2.810748507e-01 -2.810748507e-01 3.38 -2.903546517e-01 -2.903546517e-01 3.40 -2.990676566e-01 -2.990676566e-01 3.42 -3.072738276e-01 -3.072738276e-01 3.44 -3.150300889e-01 -3.150300889e-01 3.46 -3.223898412e-01 -3.223898412e-01 3.48 -3.294211996e-01 -3.294211996e-01 3.50 -3.361580235e-01 -3.361580235e-01 3.52 -3.426269695e-01 -3.426269695e-01 3.54 -3.488629117e-01 -3.488629117e-01 3.56 -3.548949116e-01 -3.548949116e-01 3.58 -3.607459058e-01 -3.607459058e-01 3.60 -3.664327174e-01 -3.664327174e-01 3.62 -3.719661607e-01 -3.719661607e-01 3.64 -3.773512935e-01 -3.773512935e-01 3.66 -3.825878085e-01 -3.825878085e-01 3.68 -3.876743845e-01 -3.876743845e-01 3.70 -3.928512797e-01 -3.928512797e-01 3.72 -3.978792458e-01 -3.978792458e-01 3.74 -4.026747346e-01 -4.026747346e-01 3.76 -4.072068625e-01 -4.072068625e-01 3.78 -4.114659858e-01 -4.114659858e-01 3.80 -4.154405657e-01 -4.154405657e-01 3.82 -4.191175625e-01 -4.191175625e-01 3.84 -4.224845578e-01 -4.224845578e-01 3.86 -4.255292258e-01 -4.255292258e-01 3.88 -4.282401038e-01 -4.282401038e-01 3.90 -4.306312003e-01 -4.306312003e-01 3.92 -4.327972536e-01 -4.327972536e-01 3.94 -4.345808260e-01 -4.345808260e-01 3.96 -4.359813486e-01 -4.359813486e-01 3.98 -4.370002487e-01 -4.370002487e-01 4.00 -4.376409868e-01 -4.376409868e-01 4.02 -4.379090258e-01 -4.379090258e-01 4.04 -4.380424303e-01 -4.380424303e-01 4.06 -4.377998425e-01 -4.377998425e-01 4.08 -4.371627713e-01 -4.371627713e-01 4.10 -4.361526437e-01 -4.361526437e-01 4.12 -4.347906430e-01 -4.347906430e-01 4.14 -4.330976629e-01 -4.330976629e-01 4.16 -4.310942542e-01 -4.310942542e-01 4.18 -4.288005650e-01 -4.288005650e-01 4.20 -4.262362757e-01 -4.262362757e-01 4.22 -4.234205302e-01 -4.234205302e-01 4.24 -4.203718649e-01 -4.203718649e-01 4.26 -4.171081370e-01 -4.171081370e-01 4.28 -4.136464534e-01 -4.136464534e-01 4.30 -4.100031018e-01 -4.100031018e-01 4.32 -4.061934782e-01 -4.061934782e-01 4.34 -4.022318693e-01 -4.022318693e-01 4.36 -3.981319003e-01 -3.981319003e-01 4.38 -3.939060642e-01 -3.939060642e-01 4.40 -3.895656977e-01 -3.895656977e-01 4.42 -3.851210357e-01 -3.851210357e-01 4.44 -3.805811958e-01 -3.805811958e-01 4.46 -3.759541753e-01 -3.759541753e-01 4.48 -3.712468589e-01 -3.712468589e-01 4.50 -3.664652636e-01 -3.664652636e-01 4.52 -3.616642935e-01 -3.616642935e-01 4.54 -3.567910526e-01 -3.567910526e-01 4.56 -3.518487326e-01 -3.518487326e-01 4.58 -3.468397994e-01 -3.468397994e-01 4.60 -3.417658504e-01 -3.417658504e-01 4.62 -3.366276946e-01 -3.366276946e-01 4.64 -3.314253918e-01 -3.314253918e-01 4.66 -3.261586141e-01 -3.261586141e-01 4.68 -3.208264531e-01 -3.208264531e-01 4.70 -3.154276470e-01 -3.154276470e-01 4.72 -3.099606953e-01 -3.099606953e-01 4.74 -3.044239751e-01 -3.044239751e-01 4.76 -2.988158554e-01 -2.988158554e-01 4.78 -2.931348095e-01 -2.931348095e-01 4.80 -2.873795237e-01 -2.873795237e-01 4.82 -2.815489995e-01 -2.815489995e-01 4.84 -2.756426506e-01 -2.756426506e-01 4.86 -2.696603903e-01 -2.696603903e-01 4.88 -2.636027111e-01 -2.636027111e-01 4.90 -2.574707529e-01 -2.574707529e-01 4.92 -2.512663617e-01 -2.512663617e-01 4.94 -2.449921355e-01 -2.449921355e-01 4.96 -2.386514585e-01 -2.386514585e-01 4.98 -2.322485229e-01 -2.322485229e-01 5.00 -2.257883381e-01 -2.257883381e-01 5.02 -2.192767275e-01 -2.192767275e-01 5.04 -2.127203123e-01 -2.127203123e-01 5.06 -2.061264843e-01 -2.061264843e-01 5.08 -1.995033664e-01 -1.995033664e-01 5.10 -1.928597632e-01 -1.928597632e-01 5.12 -1.862051008e-01 -1.862051008e-01 5.14 -1.795493586e-01 -1.795493586e-01 5.16 -1.729029925e-01 -1.729029925e-01 5.18 -1.662768625e-01 -1.662768625e-01 5.20 -1.596821329e-01 -1.596821329e-01 5.22 -1.532070131e-01 -1.532070131e-01 5.24 -1.467920513e-01 -1.467920513e-01 5.26 -1.404300558e-01 -1.404300558e-01 5.28 -1.341340271e-01 -1.341340271e-01 5.30 -1.279166323e-01 -1.279166323e-01 5.32 -1.217901232e-01 -1.217901232e-01 5.34 -1.157662576e-01 -1.157662576e-01 5.36 -1.098562253e-01 -1.098562253e-01 5.38 -1.040705795e-01 -1.040705795e-01 5.40 -9.841917463e-02 -9.841917463e-02 5.42 -9.291111094e-02 -9.291111094e-02 5.44 -8.755467815e-02 -8.755467815e-02 5.46 -8.235733538e-02 -8.235733538e-02 5.48 -7.732567424e-02 -7.732567424e-02 5.50 -7.246538065e-02 -7.246538065e-02 5.52 -6.778123003e-02 -6.778123003e-02 5.54 -6.327708166e-02 -6.327708166e-02 5.56 -5.895588155e-02 -5.895588155e-02 5.58 -5.481967336e-02 -5.481967336e-02 5.60 -5.086961731e-02 -5.086961731e-02 5.62 -4.710601622e-02 -4.710601622e-02 5.64 -4.352834839e-02 -4.352834839e-02 5.66 -4.013530660e-02 -4.013530660e-02 5.68 -3.692484242e-02 -3.692484242e-02 5.70 -3.389421525e-02 -3.389421525e-02 5.72 -3.104004521e-02 -3.104004521e-02 5.74 -2.835836910e-02 -2.835836910e-02 5.76 -2.584469862e-02 -2.584469862e-02 5.78 -2.349408017e-02 -2.349408017e-02 5.80 -2.130115527e-02 -2.130115527e-02 5.82 -1.926022106e-02 -1.926022106e-02 5.84 -1.736529007e-02 -1.736529007e-02 5.86 -1.561014875e-02 -1.561014875e-02 5.88 -1.398841396e-02 -1.398841396e-02 5.90 -1.249358721e-02 -1.249358721e-02 5.92 -1.111910596e-02 -1.111910596e-02 5.94 -9.858391754e-03 -9.858391754e-03 5.96 -8.704894780e-03 -8.704894780e-03 5.98 -7.652134735e-03 -7.652134735e-03 6.00 -6.693737758e-03 -6.693737758e-03