# 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 = Cs2NaRb # 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 3.187088676e+03 nan 1.28 2.980580303e+03 2.980580303e+03 1.30 2.788763174e+03 2.788763174e+03 1.32 2.610465459e+03 2.610465459e+03 1.34 2.444623560e+03 2.444623560e+03 1.36 2.290266316e+03 2.290266316e+03 1.38 2.146507295e+03 2.146507295e+03 1.40 2.012539172e+03 2.012539172e+03 1.42 1.887621973e+03 1.887621973e+03 1.44 1.771077450e+03 1.771077450e+03 1.46 1.662284165e+03 1.662284165e+03 1.48 1.560675372e+03 1.560675372e+03 1.50 1.465728253e+03 1.465728253e+03 1.52 1.376961683e+03 1.376961683e+03 1.54 1.293934555e+03 1.293934555e+03 1.56 1.216240057e+03 1.216240057e+03 1.58 1.143505013e+03 1.143505013e+03 1.60 1.075383856e+03 1.075383856e+03 1.62 1.011557804e+03 1.011557804e+03 1.64 9.517323642e+02 9.517323642e+02 1.66 8.956350366e+02 8.956350366e+02 1.68 8.430148930e+02 8.430148930e+02 1.70 7.936394011e+02 7.936394011e+02 1.72 7.472928048e+02 7.472928048e+02 1.74 7.037757980e+02 7.037757980e+02 1.76 6.629029579e+02 6.629029579e+02 1.78 6.245019793e+02 6.245019793e+02 1.80 5.884129500e+02 5.884129500e+02 1.82 5.544867715e+02 5.544867715e+02 1.84 5.225865847e+02 5.225865847e+02 1.86 4.925836942e+02 4.925836942e+02 1.88 4.643577930e+02 4.643577930e+02 1.90 4.377980562e+02 4.377980562e+02 1.92 4.128003002e+02 4.128003002e+02 1.94 3.892674705e+02 3.892674705e+02 1.96 3.671090611e+02 3.671090611e+02 1.98 3.462404946e+02 3.462404946e+02 2.00 3.265819023e+02 3.265819023e+02 2.02 3.080601533e+02 3.080601533e+02 2.04 2.906069054e+02 2.906069054e+02 2.06 2.741575180e+02 2.741575180e+02 2.08 2.586514403e+02 2.586514403e+02 2.10 2.440320098e+02 2.440320098e+02 2.12 2.302461206e+02 2.302461206e+02 2.14 2.172438763e+02 2.172438763e+02 2.16 2.049791179e+02 2.049791179e+02 2.18 1.934081811e+02 1.934081811e+02 2.20 1.824901561e+02 1.824901561e+02 2.22 1.721865752e+02 1.721865752e+02 2.24 1.624616649e+02 1.624616649e+02 2.26 1.532817305e+02 1.532817305e+02 2.28 1.446149811e+02 1.446149811e+02 2.30 1.364321886e+02 1.364321886e+02 2.32 1.287057920e+02 1.287057920e+02 2.34 1.214098098e+02 1.214098098e+02 2.36 1.145198391e+02 1.145198391e+02 2.38 1.080129899e+02 1.080129899e+02 2.40 1.018677743e+02 1.018677743e+02 2.42 9.606397585e+01 9.606397585e+01 2.44 9.058249378e+01 9.058249378e+01 2.46 8.540566495e+01 8.540566495e+01 2.48 8.051662561e+01 8.051662561e+01 2.50 7.589947679e+01 7.589947679e+01 2.52 7.153921580e+01 7.153921580e+01 2.54 6.742149083e+01 6.742149083e+01 2.56 6.353312289e+01 6.353312289e+01 2.58 5.986148808e+01 5.986148808e+01 2.60 5.639448356e+01 5.639448356e+01 2.62 5.312083249e+01 5.312083249e+01 2.64 5.002992229e+01 5.002992229e+01 2.66 4.711159407e+01 4.711159407e+01 2.68 4.435603411e+01 4.435603411e+01 2.70 4.175420512e+01 4.175420512e+01 2.72 3.929758087e+01 3.929758087e+01 2.74 3.697831352e+01 3.697831352e+01 2.76 3.478869697e+01 3.478869697e+01 2.78 3.272145200e+01 3.272145200e+01 2.80 3.076970420e+01 3.076970420e+01 2.82 2.892694341e+01 2.892694341e+01 2.84 2.718709859e+01 2.718709859e+01 2.86 2.554439748e+01 2.554439748e+01 2.88 2.399339498e+01 2.399339498e+01 2.90 2.252895520e+01 2.252895520e+01 2.92 2.114623448e+01 2.114623448e+01 2.94 1.984066542e+01 1.984066542e+01 2.96 1.860794178e+01 1.860794178e+01 2.98 1.744400427e+01 1.744400427e+01 3.00 1.634502699e+01 1.634502699e+01 3.02 1.530740463e+01 1.530740463e+01 3.04 1.432774033e+01 1.432774033e+01 3.06 1.340283402e+01 1.340283402e+01 3.08 1.252967133e+01 1.252967133e+01 3.10 1.170541305e+01 1.170541305e+01 3.12 1.092738501e+01 1.092738501e+01 3.14 1.019302164e+01 1.019302164e+01 3.16 9.500009889e+00 9.500009889e+00 3.18 8.846093637e+00 8.846093637e+00 3.20 8.229163467e+00 8.229163467e+00 3.22 7.647260332e+00 7.647260332e+00 3.24 7.098507125e+00 7.098507125e+00 3.26 6.581133611e+00 6.581133611e+00 3.28 6.093469442e+00 6.093469442e+00 3.30 5.633937599e+00 5.633937599e+00 3.32 5.201020471e+00 5.201020471e+00 3.34 4.793196108e+00 4.793196108e+00 3.36 4.409319761e+00 4.409319761e+00 3.38 4.048120424e+00 4.048120424e+00 3.40 3.708395504e+00 3.708395504e+00 3.42 3.389006301e+00 3.389006301e+00 3.44 3.088873843e+00 3.088873843e+00 3.46 2.806905081e+00 2.806905081e+00 3.48 2.542186504e+00 2.542186504e+00 3.50 2.293830248e+00 2.293830248e+00 3.52 2.060957242e+00 2.060957242e+00 3.54 1.842732783e+00 1.842732783e+00 3.56 1.638190228e+00 1.638190228e+00 3.58 1.446772127e+00 1.446772127e+00 3.60 1.267784214e+00 1.267784214e+00 3.62 1.100536887e+00 1.100536887e+00 3.64 9.443762661e-01 9.443762661e-01 3.66 7.986823149e-01 7.986823149e-01 3.68 6.628671180e-01 6.628671180e-01 3.70 5.363732956e-01 5.363732956e-01 3.72 4.186725377e-01 4.186725377e-01 3.74 3.092642434e-01 3.092642434e-01 3.76 2.076742467e-01 2.076742467e-01 3.78 1.134536165e-01 1.134536165e-01 3.80 2.617751662e-02 2.617751662e-02 3.82 -5.455588665e-02 -5.455588665e-02 3.84 -1.291814186e-01 -1.291814186e-01 3.86 -1.979947713e-01 -1.979947713e-01 3.88 -2.613297535e-01 -2.613297535e-01 3.90 -3.195093199e-01 -3.195093199e-01 3.92 -3.728378237e-01 -3.728378237e-01 3.94 -4.216020334e-01 -4.216020334e-01 3.96 -4.660834376e-01 -4.660834376e-01 3.98 -5.065716884e-01 -5.065716884e-01 4.00 -5.432485966e-01 -5.432485966e-01 4.02 -5.763419452e-01 -5.763419452e-01 4.04 -6.060662925e-01 -6.060662925e-01 4.06 -6.326238158e-01 -6.326238158e-01 4.08 -6.562051154e-01 -6.562051154e-01 4.10 -6.769899785e-01 -6.769899785e-01 4.12 -6.951481002e-01 -6.951481002e-01 4.14 -7.108397620e-01 -7.108397620e-01 4.16 -7.242164660e-01 -7.242164660e-01 4.18 -7.354215264e-01 -7.354215264e-01 4.20 -7.445906161e-01 -7.445906161e-01 4.22 -7.518522717e-01 -7.518522717e-01 4.24 -7.573283570e-01 -7.573283570e-01 4.26 -7.611344853e-01 -7.611344853e-01 4.28 -7.633804052e-01 -7.633804052e-01 4.30 -7.641703492e-01 -7.641703492e-01 4.32 -7.636033500e-01 -7.636033500e-01 4.34 -7.617735250e-01 -7.617735250e-01 4.36 -7.587703342e-01 -7.587703342e-01 4.38 -7.546788115e-01 -7.546788115e-01 4.40 -7.495797753e-01 -7.495797753e-01 4.42 -7.435500183e-01 -7.435500183e-01 4.44 -7.366624822e-01 -7.366624822e-01 4.46 -7.289864167e-01 -7.289864167e-01 4.48 -7.205875278e-01 -7.205875278e-01 4.50 -7.115753427e-01 -7.115753427e-01 4.52 -7.019689321e-01 -7.019689321e-01 4.54 -6.918057099e-01 -6.918057099e-01 4.56 -6.811403320e-01 -6.811403320e-01 4.58 -6.700242954e-01 -6.700242954e-01 4.60 -6.585060798e-01 -6.585060798e-01 4.62 -6.466312867e-01 -6.466312867e-01 4.64 -6.344427749e-01 -6.344427749e-01 4.66 -6.219807938e-01 -6.219807938e-01 4.68 -6.092831136e-01 -6.092831136e-01 4.70 -5.963851536e-01 -5.963851536e-01 4.72 -5.833201067e-01 -5.833201067e-01 4.74 -5.701190613e-01 -5.701190613e-01 4.76 -5.568111200e-01 -5.568111200e-01 4.78 -5.434235142e-01 -5.434235142e-01 4.80 -5.299817154e-01 -5.299817154e-01 4.82 -5.165095416e-01 -5.165095416e-01 4.84 -5.030292600e-01 -5.030292600e-01 4.86 -4.895616837e-01 -4.895616837e-01 4.88 -4.761262652e-01 -4.761262652e-01 4.90 -4.627411828e-01 -4.627411828e-01 4.92 -4.494234234e-01 -4.494234234e-01 4.94 -4.361888587e-01 -4.361888587e-01 4.96 -4.230523171e-01 -4.230523171e-01 4.98 -4.100276495e-01 -4.100276495e-01 5.00 -3.971277904e-01 -3.971277904e-01 5.02 -3.843648137e-01 -3.843648137e-01 5.04 -3.717499841e-01 -3.717499841e-01 5.06 -3.592938032e-01 -3.592938032e-01 5.08 -3.470060516e-01 -3.470060516e-01 5.10 -3.348958273e-01 -3.348958273e-01 5.12 -3.229715794e-01 -3.229715794e-01 5.14 -3.112411395e-01 -3.112411395e-01 5.16 -2.997117484e-01 -2.997117484e-01 5.18 -2.883900817e-01 -2.883900817e-01 5.20 -2.772822712e-01 -2.772822712e-01 5.22 -2.663939249e-01 -2.663939249e-01 5.24 -2.557301448e-01 -2.557301448e-01 5.26 -2.452955429e-01 -2.452955429e-01 5.28 -2.350942553e-01 -2.350942553e-01 5.30 -2.251299552e-01 -2.251299552e-01 5.32 -2.154058654e-01 -2.154058654e-01 5.34 -2.059247681e-01 -2.059247681e-01 5.36 -1.966890159e-01 -1.966890159e-01 5.38 -1.877005404e-01 -1.877005404e-01 5.40 -1.789608616e-01 -1.789608616e-01 5.42 -1.704877604e-01 -1.704877604e-01 5.44 -1.622680650e-01 -1.622680650e-01 5.46 -1.542953935e-01 -1.542953935e-01 5.48 -1.465703135e-01 -1.465703135e-01 5.50 -1.390929378e-01 -1.390929378e-01 5.52 -1.318629411e-01 -1.318629411e-01 5.54 -1.248795765e-01 -1.248795765e-01 5.56 -1.181416912e-01 -1.181416912e-01 5.58 -1.116477423e-01 -1.116477423e-01 5.60 -1.053958112e-01 -1.053958112e-01 5.62 -9.938361957e-02 -9.938361957e-02 5.64 -9.360854319e-02 -9.360854319e-02 5.66 -8.806762747e-02 -8.806762747e-02 5.68 -8.275760215e-02 -8.275760215e-02 5.70 -7.767489649e-02 -7.767489649e-02 5.72 -7.281565468e-02 -7.281565468e-02 5.74 -6.817575154e-02 -6.817575154e-02 5.76 -6.375080866e-02 -6.375080866e-02 5.78 -5.953621090e-02 -5.953621090e-02 5.80 -5.552712339e-02 -5.552712339e-02 5.82 -5.171850888e-02 -5.171850888e-02 5.84 -4.810514558e-02 -4.810514558e-02 5.86 -4.468164544e-02 -4.468164544e-02 5.88 -4.144247270e-02 -4.144247270e-02 5.90 -3.838196281e-02 -3.838196281e-02 5.92 -3.549434161e-02 -3.549434161e-02 5.94 -3.277374459e-02 -3.277374459e-02 5.96 -3.021423627e-02 -3.021423627e-02 5.98 -2.783452508e-02 -2.783452508e-02 6.00 -2.562117604e-02 -2.562117604e-02