# 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 = KLiNa2 # 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 4.742601415e+02 4.742601415e+02 1.22 nan nan 1.24 nan 4.189137777e+02 1.26 3.940133776e+02 3.940133776e+02 1.28 3.707730464e+02 3.707730464e+02 1.30 3.490634463e+02 3.490634463e+02 1.32 3.287686305e+02 3.287686305e+02 1.34 3.097819474e+02 3.097819474e+02 1.36 2.920065772e+02 2.920065772e+02 1.38 2.753521245e+02 2.753521245e+02 1.40 2.597386981e+02 2.597386981e+02 1.42 2.450903240e+02 2.450903240e+02 1.44 2.313396829e+02 2.313396829e+02 1.46 2.184243634e+02 2.184243634e+02 1.48 2.062866853e+02 2.062866853e+02 1.50 1.948724728e+02 1.948724728e+02 1.52 1.841316503e+02 1.841316503e+02 1.54 1.740176985e+02 1.740176985e+02 1.56 1.644919044e+02 1.644919044e+02 1.58 1.555152970e+02 1.555152970e+02 1.60 1.470522815e+02 1.470522815e+02 1.62 1.390702624e+02 1.390702624e+02 1.64 1.315383653e+02 1.315383653e+02 1.66 1.244276433e+02 1.244276433e+02 1.68 1.177137467e+02 1.177137467e+02 1.70 1.113730503e+02 1.113730503e+02 1.72 1.053831110e+02 1.053831110e+02 1.74 9.972349194e+01 9.972349194e+01 1.76 9.437514806e+01 9.437514806e+01 1.78 8.931956517e+01 8.931956517e+01 1.80 8.453966348e+01 8.453966348e+01 1.82 8.002021136e+01 8.002021136e+01 1.84 7.574565943e+01 7.574565943e+01 1.86 7.170190098e+01 7.170190098e+01 1.88 6.787585188e+01 6.787585188e+01 1.90 6.425502146e+01 6.425502146e+01 1.92 6.082766951e+01 6.082766951e+01 1.94 5.758275153e+01 5.758275153e+01 1.96 5.450956277e+01 5.450956277e+01 1.98 5.159802585e+01 5.159802585e+01 2.00 4.883788357e+01 4.883788357e+01 2.02 4.622157829e+01 4.622157829e+01 2.04 4.374069078e+01 4.374069078e+01 2.06 4.138738560e+01 4.138738560e+01 2.08 3.915437618e+01 3.915437618e+01 2.10 3.703434813e+01 3.703434813e+01 2.12 3.502159669e+01 3.502159669e+01 2.14 3.311041336e+01 3.311041336e+01 2.16 3.129506704e+01 3.129506704e+01 2.18 2.957080470e+01 2.957080470e+01 2.20 2.793304693e+01 2.793304693e+01 2.22 2.637741802e+01 2.637741802e+01 2.24 2.489985725e+01 2.489985725e+01 2.26 2.349635039e+01 2.349635039e+01 2.28 2.216339488e+01 2.216339488e+01 2.30 2.089773866e+01 2.089773866e+01 2.32 1.969656801e+01 1.969656801e+01 2.34 1.855697236e+01 1.855697236e+01 2.36 1.747610165e+01 1.747610165e+01 2.38 1.645124731e+01 1.645124731e+01 2.40 1.547982325e+01 1.547982325e+01 2.42 1.455935032e+01 1.455935032e+01 2.44 1.368744386e+01 1.368744386e+01 2.46 1.286180413e+01 1.286180413e+01 2.48 1.208020937e+01 1.208020937e+01 2.50 1.134009819e+01 1.134009819e+01 2.52 1.063938757e+01 1.063938757e+01 2.54 9.976626662e+00 9.976626662e+00 2.56 9.349597758e+00 9.349597758e+00 2.58 8.756843219e+00 8.756843219e+00 2.60 8.196486572e+00 8.196486572e+00 2.62 7.666734817e+00 7.666734817e+00 2.64 7.165820214e+00 7.165820214e+00 2.66 6.692201523e+00 6.692201523e+00 2.68 6.244331962e+00 6.244331962e+00 2.70 5.820472156e+00 5.820472156e+00 2.72 5.419518330e+00 5.419518330e+00 2.74 5.040228225e+00 5.040228225e+00 2.76 4.681344468e+00 4.681344468e+00 2.78 4.341686274e+00 4.341686274e+00 2.80 4.020135666e+00 4.020135666e+00 2.82 3.715598572e+00 3.715598572e+00 2.84 3.427194234e+00 3.427194234e+00 2.86 3.154011475e+00 3.154011475e+00 2.88 2.895200197e+00 2.895200197e+00 2.90 2.649967799e+00 2.649967799e+00 2.92 2.417575624e+00 2.417575624e+00 2.94 2.197335434e+00 2.197335434e+00 2.96 1.988605962e+00 1.988605962e+00 2.98 1.790789547e+00 1.790789547e+00 3.00 1.603328887e+00 1.603328887e+00 3.02 1.425703907e+00 1.425703907e+00 3.04 1.257428777e+00 1.257428777e+00 3.06 1.098034617e+00 1.098034617e+00 3.08 9.470901284e-01 9.470901284e-01 3.10 8.042256747e-01 8.042256747e-01 3.12 6.690636474e-01 6.690636474e-01 3.14 5.412486414e-01 5.412486414e-01 3.16 4.204454303e-01 4.204454303e-01 3.18 3.063371236e-01 3.063371236e-01 3.20 1.986235050e-01 1.986235050e-01 3.22 9.701954397e-02 9.701954397e-02 3.24 1.205475334e-03 1.205475334e-03 3.26 -8.906415126e-02 -8.906415126e-02 3.28 -1.742605316e-01 -1.742605316e-01 3.30 -2.544725503e-01 -2.544725503e-01 3.32 -3.297020735e-01 -3.297020735e-01 3.34 -4.001866469e-01 -4.001866469e-01 3.36 -4.661515343e-01 -4.661515343e-01 3.38 -5.278106299e-01 -5.278106299e-01 3.40 -5.853672593e-01 -5.853672593e-01 3.42 -6.390148795e-01 -6.390148795e-01 3.44 -6.889376875e-01 -6.889376875e-01 3.46 -7.353111507e-01 -7.353111507e-01 3.48 -7.783024690e-01 -7.783024690e-01 3.50 -8.180709803e-01 -8.180709803e-01 3.52 -8.547685197e-01 -8.547685197e-01 3.54 -8.887066803e-01 -8.887066803e-01 3.56 -9.199205855e-01 -9.199205855e-01 3.58 -9.484221134e-01 -9.484221134e-01 3.60 -9.743462983e-01 -9.743462983e-01 3.62 -9.978204419e-01 -9.978204419e-01 3.64 -1.018964571e+00 -1.018964571e+00 3.66 -1.037891878e+00 -1.037891878e+00 3.68 -1.054709144e+00 -1.054709144e+00 3.70 -1.069517148e+00 -1.069517148e+00 3.72 -1.082491647e+00 -1.082491647e+00 3.74 -1.093645859e+00 -1.093645859e+00 3.76 -1.103043912e+00 -1.103043912e+00 3.78 -1.110769054e+00 -1.110769054e+00 3.80 -1.116899990e+00 -1.116899990e+00 3.82 -1.121511244e+00 -1.121511244e+00 3.84 -1.124673503e+00 -1.124673503e+00 3.86 -1.126453946e+00 -1.126453946e+00 3.88 -1.126916553e+00 -1.126916553e+00 3.90 -1.126122403e+00 -1.126122403e+00 3.92 -1.124129940e+00 -1.124129940e+00 3.94 -1.120995230e+00 -1.120995230e+00 3.96 -1.116794837e+00 -1.116794837e+00 3.98 -1.111651016e+00 -1.111651016e+00 4.00 -1.105498052e+00 -1.105498052e+00 4.02 -1.098388288e+00 -1.098388288e+00 4.04 -1.090372181e+00 -1.090372181e+00 4.06 -1.081498490e+00 -1.081498490e+00 4.08 -1.071814446e+00 -1.071814446e+00 4.10 -1.061365898e+00 -1.061365898e+00 4.12 -1.050197444e+00 -1.050197444e+00 4.14 -1.038352537e+00 -1.038352537e+00 4.16 -1.025873577e+00 -1.025873577e+00 4.18 -1.012801980e+00 -1.012801980e+00 4.20 -9.991782433e-01 -9.991782433e-01 4.22 -9.850419791e-01 -9.850419791e-01 4.24 -9.704319515e-01 -9.704319515e-01 4.26 -9.553860915e-01 -9.553860915e-01 4.28 -9.399415063e-01 -9.399415063e-01 4.30 -9.241344786e-01 -9.241344786e-01 4.32 -9.080071980e-01 -9.080071980e-01 4.34 -8.916362499e-01 -8.916362499e-01 4.36 -8.749956082e-01 -8.749956082e-01 4.38 -8.581198603e-01 -8.581198603e-01 4.40 -8.410424488e-01 -8.410424488e-01 4.42 -8.237956670e-01 -8.237956670e-01 4.44 -8.064106549e-01 -8.064106549e-01 4.46 -7.889173939e-01 -7.889173939e-01 4.48 -7.713447002e-01 -7.713447002e-01 4.50 -7.537202186e-01 -7.537202186e-01 4.52 -7.360704168e-01 -7.360704168e-01 4.54 -7.184205810e-01 -7.184205810e-01 4.56 -7.007948129e-01 -7.007948129e-01 4.58 -6.832160283e-01 -6.832160283e-01 4.60 -6.657059595e-01 -6.657059595e-01 4.62 -6.482851590e-01 -6.482851590e-01 4.64 -6.309730065e-01 -6.309730065e-01 4.66 -6.137877202e-01 -6.137877202e-01 4.68 -5.967463695e-01 -5.967463695e-01 4.70 -5.798648926e-01 -5.798648926e-01 4.72 -5.631581167e-01 -5.631581167e-01 4.74 -5.466397814e-01 -5.466397814e-01 4.76 -5.303225654e-01 -5.303225654e-01 4.78 -5.142181161e-01 -5.142181161e-01 4.80 -4.983370818e-01 -4.983370818e-01 4.82 -4.826891463e-01 -4.826891463e-01 4.84 -4.672830656e-01 -4.672830656e-01 4.86 -4.521267068e-01 -4.521267068e-01 4.88 -4.372270875e-01 -4.372270875e-01 4.90 -4.225904177e-01 -4.225904177e-01 4.92 -4.082221409e-01 -4.082221409e-01 4.94 -3.941269765e-01 -3.941269765e-01 4.96 -3.803089622e-01 -3.803089622e-01 4.98 -3.667714957e-01 -3.667714957e-01 5.00 -3.535173758e-01 -3.535173758e-01 5.02 -3.405488429e-01 -3.405488429e-01 5.04 -3.278676177e-01 -3.278676177e-01 5.06 -3.154749387e-01 -3.154749387e-01 5.08 -3.033715983e-01 -3.033715983e-01 5.10 -2.915579761e-01 -2.915579761e-01 5.12 -2.800340715e-01 -2.800340715e-01 5.14 -2.687995329e-01 -2.687995329e-01 5.16 -2.578536852e-01 -2.578536852e-01 5.18 -2.471955551e-01 -2.471955551e-01 5.20 -2.368238944e-01 -2.368238944e-01 5.22 -2.267372000e-01 -2.267372000e-01 5.24 -2.169337331e-01 -2.169337331e-01 5.26 -2.074115353e-01 -2.074115353e-01 5.28 -1.981684431e-01 -1.981684431e-01 5.30 -1.892021001e-01 -1.892021001e-01 5.32 -1.805099687e-01 -1.805099687e-01 5.34 -1.720893382e-01 -1.720893382e-01 5.36 -1.639373337e-01 -1.639373337e-01 5.38 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