# 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 = CsFLi2 # 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 8.580539015e+04 8.580539015e+04 1.22 nan nan 1.24 5.445025053e+04 5.445025053e+04 1.26 4.361608079e+04 4.361608079e+04 1.28 3.506203917e+04 3.506203917e+04 1.30 2.828337013e+04 2.828337013e+04 1.32 2.289247706e+04 2.289247706e+04 1.34 1.859022657e+04 1.859022657e+04 1.36 1.514520387e+04 1.514520387e+04 1.38 1.237757397e+04 1.237757397e+04 1.40 1.014699609e+04 1.014699609e+04 1.42 8.343681721e+03 8.343681721e+03 1.44 6.881336568e+03 6.881336568e+03 1.46 5.691950296e+03 5.691950296e+03 1.48 4.721778404e+03 4.721778404e+03 1.50 3.928172573e+03 3.928172573e+03 1.52 3.277189614e+03 3.277189614e+03 1.54 2.741750259e+03 2.741750259e+03 1.56 2.300181658e+03 2.300181658e+03 1.58 1.935046853e+03 1.935046853e+03 1.60 1.632322086e+03 1.632322086e+03 1.62 1.380700907e+03 1.380700907e+03 1.64 1.171041768e+03 1.171041768e+03 1.66 9.959054554e+02 9.959054554e+02 1.68 8.492446855e+02 8.492446855e+02 1.70 7.261299564e+02 7.261299564e+02 1.72 6.225396574e+02 6.225396574e+02 1.74 5.351599731e+02 5.351599731e+02 1.76 4.612718611e+02 4.612718611e+02 1.78 3.986434445e+02 3.986434445e+02 1.80 3.454302081e+02 3.454302081e+02 1.82 3.001045481e+02 3.001045481e+02 1.84 2.614042856e+02 2.614042856e+02 1.86 2.282823074e+02 2.282823074e+02 1.88 1.998670708e+02 1.998670708e+02 1.90 1.754303299e+02 1.754303299e+02 1.92 1.543635037e+02 1.543635037e+02 1.94 1.361570879e+02 1.361570879e+02 1.96 1.203850007e+02 1.203850007e+02 1.98 1.066877466e+02 1.066877466e+02 2.00 9.476151074e+01 9.476151074e+01 2.02 8.435140876e+01 8.435140876e+01 2.04 7.524195567e+01 7.524195567e+01 2.06 6.725107962e+01 6.725107962e+01 2.08 6.022432884e+01 6.022432884e+01 2.10 5.403065803e+01 5.403065803e+01 2.12 4.855798043e+01 4.855798043e+01 2.14 4.371166816e+01 4.371166816e+01 2.16 3.940851710e+01 3.940851710e+01 2.18 3.557889742e+01 3.557889742e+01 2.20 3.216353352e+01 3.216353352e+01 2.22 2.911122652e+01 2.911122652e+01 2.24 2.637767688e+01 2.637767688e+01 2.26 2.392463016e+01 2.392463016e+01 2.28 2.171897220e+01 2.171897220e+01 2.30 1.973201039e+01 1.973201039e+01 2.32 1.793882769e+01 1.793882769e+01 2.34 1.631776190e+01 1.631776190e+01 2.36 1.484970715e+01 1.484970715e+01 2.38 1.351825733e+01 1.351825733e+01 2.40 1.230897087e+01 1.230897087e+01 2.42 1.120909406e+01 1.120909406e+01 2.44 1.020739770e+01 1.020739770e+01 2.46 9.293745558e+00 9.293745558e+00 2.48 8.459596584e+00 8.459596584e+00 2.50 7.697260739e+00 7.697260739e+00 2.52 6.999831100e+00 6.999831100e+00 2.54 6.361142327e+00 6.361142327e+00 2.56 5.775707924e+00 5.775707924e+00 2.58 5.238630379e+00 5.238630379e+00 2.60 4.745530854e+00 4.745530854e+00 2.62 4.292297394e+00 4.292297394e+00 2.64 3.875508547e+00 3.875508547e+00 2.66 3.492186086e+00 3.492186086e+00 2.68 3.139471656e+00 3.139471656e+00 2.70 2.814810364e+00 2.814810364e+00 2.72 2.515857968e+00 2.515857968e+00 2.74 2.240530189e+00 2.240530189e+00 2.76 1.986939228e+00 1.986939228e+00 2.78 1.753368751e+00 1.753368751e+00 2.80 1.538262209e+00 1.538262209e+00 2.82 1.340202898e+00 1.340202898e+00 2.84 1.157851088e+00 1.157851088e+00 2.86 9.899196374e-01 9.899196374e-01 2.88 8.354621374e-01 8.354621374e-01 2.90 6.935184387e-01 6.935184387e-01 2.92 5.631749945e-01 5.631749945e-01 2.94 4.435762171e-01 4.435762171e-01 2.96 3.339199557e-01 3.339199557e-01 2.98 2.334667139e-01 2.334667139e-01 3.00 1.415280928e-01 1.415280928e-01 3.02 5.746251017e-02 5.746251017e-02 3.04 -1.945569234e-02 -1.945569234e-02 3.06 -8.965882025e-02 -8.965882025e-02 3.08 -1.536334398e-01 -1.536334398e-01 3.10 -2.118709704e-01 -2.118709704e-01 3.12 -2.648274113e-01 -2.648274113e-01 3.14 -3.129256724e-01 -3.129256724e-01 3.16 -3.565664979e-01 -3.565664979e-01 3.18 -3.961059891e-01 -3.961059891e-01 3.20 -4.318769908e-01 -4.318769908e-01 3.22 -4.643009965e-01 -4.643009965e-01 3.24 -4.936004832e-01 -4.936004832e-01 3.26 -5.199143811e-01 -5.199143811e-01 3.28 -5.434867130e-01 -5.434867130e-01 3.30 -5.645374478e-01 -5.645374478e-01 3.32 -5.832651609e-01 -5.832651609e-01 3.34 -5.998507113e-01 -5.998507113e-01 3.36 -6.144555321e-01 -6.144555321e-01 3.38 -6.272249199e-01 -6.272249199e-01 3.40 -6.382897136e-01 -6.382897136e-01 3.42 -6.477678908e-01 -6.477678908e-01 3.44 -6.557660665e-01 -6.557660665e-01 3.46 -6.623808852e-01 -6.623808852e-01 3.48 -6.677002984e-01 -6.677002984e-01 3.50 -6.718047221e-01 -6.718047221e-01 3.52 -6.747680727e-01 -6.747680727e-01 3.54 -6.766585893e-01 -6.766585893e-01 3.56 -6.775398060e-01 -6.775398060e-01 3.58 -6.774713092e-01 -6.774713092e-01 3.60 -6.765090142e-01 -6.765090142e-01 3.62 -6.747057989e-01 -6.747057989e-01 3.64 -6.721119007e-01 -6.721119007e-01 3.66 -6.687752379e-01 -6.687752379e-01 3.68 -6.647430337e-01 -6.647430337e-01 3.70 -6.601857405e-01 -6.601857405e-01 3.72 -6.551517119e-01 -6.551517119e-01 3.74 -6.495331701e-01 -6.495331701e-01 3.76 -6.433312857e-01 -6.433312857e-01 3.78 -6.365924755e-01 -6.365924755e-01 3.80 -6.293605098e-01 -6.293605098e-01 3.82 -6.216766848e-01 -6.216766848e-01 3.84 -6.136067050e-01 -6.136067050e-01 3.86 -6.051558617e-01 -6.051558617e-01 3.88 -5.963572239e-01 -5.963572239e-01 3.90 -5.872450639e-01 -5.872450639e-01 3.92 -5.778515623e-01 -5.778515623e-01 3.94 -5.682069551e-01 -5.682069551e-01 3.96 -5.583396666e-01 -5.583396666e-01 3.98 -5.482764314e-01 -5.482764314e-01 4.00 -5.380424028e-01 -5.380424028e-01 4.02 -5.276612526e-01 -5.276612526e-01 4.04 -5.171552600e-01 -5.171552600e-01 4.06 -5.065453923e-01 -5.065453923e-01 4.08 -4.958518736e-01 -4.958518736e-01 4.10 -4.850926692e-01 -4.850926692e-01 4.12 -4.742852032e-01 -4.742852032e-01 4.14 -4.634458875e-01 -4.634458875e-01 4.16 -4.525901277e-01 -4.525901277e-01 4.18 -4.417323724e-01 -4.417323724e-01 4.20 -4.308861591e-01 -4.308861591e-01 4.22 -4.200641588e-01 -4.200641588e-01 4.24 -4.092782184e-01 -4.092782184e-01 4.26 -3.985394027e-01 -3.985394027e-01 4.28 -3.878580341e-01 -3.878580341e-01 4.30 -3.772437339e-01 -3.772437339e-01 4.32 -3.667052301e-01 -3.667052301e-01 4.34 -3.562510671e-01 -3.562510671e-01 4.36 -3.458890600e-01 -3.458890600e-01 4.38 -3.356264181e-01 -3.356264181e-01 4.40 -3.254698350e-01 -3.254698350e-01 4.42 -3.154255349e-01 -3.154255349e-01 4.44 -3.054993092e-01 -3.054993092e-01 4.46 -2.956965519e-01 -2.956965519e-01 4.48 -2.860222938e-01 -2.860222938e-01 4.50 -2.764819355e-01 -2.764819355e-01 4.52 -2.671636213e-01 -2.671636213e-01 4.54 -2.579951153e-01 -2.579951153e-01 4.56 -2.489578075e-01 -2.489578075e-01 4.58 -2.400571508e-01 -2.400571508e-01 4.60 -2.312981983e-01 -2.312981983e-01 4.62 -2.226856413e-01 -2.226856413e-01 4.64 -2.142238413e-01 -2.142238413e-01 4.66 -2.059167889e-01 -2.059167889e-01 4.68 -1.977677827e-01 -1.977677827e-01 4.70 -1.897810041e-01 -1.897810041e-01 4.72 -1.819597291e-01 -1.819597291e-01 4.74 -1.743070051e-01 -1.743070051e-01 4.76 -1.668256604e-01 -1.668256604e-01 4.78 -1.595183082e-01 -1.595183082e-01 4.80 -1.523873488e-01 -1.523873488e-01 4.82 -1.454349689e-01 -1.454349689e-01 4.84 -1.386631380e-01 -1.386631380e-01 4.86 -1.320736039e-01 -1.320736039e-01 4.88 -1.256678852e-01 -1.256678852e-01 4.90 -1.194472641e-01 -1.194472641e-01 4.92 -1.134127775e-01 -1.134127775e-01 4.94 -1.075652080e-01 -1.075652080e-01 4.96 -1.019050751e-01 -1.019050751e-01 4.98 -9.643262602e-02 -9.643262602e-02 5.00 -9.114782833e-02 -9.114782833e-02 5.02 -8.605036250e-02 -8.605036250e-02 5.04 -8.113961624e-02 -8.113961624e-02 5.06 -7.641468017e-02 -7.641468017e-02 5.08 -7.187434513e-02 -7.187434513e-02 5.10 -6.751710137e-02 -6.751710137e-02 5.12 -6.334113960e-02 -6.334113960e-02 5.14 -5.934435409e-02 -5.934435409e-02 5.16 -5.552434781e-02 -5.552434781e-02 5.18 -5.187843964e-02 -5.187843964e-02 5.20 -4.840367349e-02 -4.840367349e-02 5.22 -4.509682949e-02 -4.509682949e-02 5.24 -4.195977159e-02 -4.195977159e-02 5.26 -3.905046405e-02 -3.905046405e-02 5.28 -3.628767172e-02 -3.628767172e-02 5.30 -3.366856395e-02 -3.366856395e-02 5.32 -3.118984642e-02 -3.118984642e-02 5.34 -2.884796399e-02 -2.884796399e-02 5.36 -2.663912845e-02 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