# 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 = CsKLi2 # 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 1.404917959e+03 1.404917959e+03 1.22 nan nan 1.24 1.223940292e+03 1.223940292e+03 1.26 1.143315256e+03 1.143315256e+03 1.28 1.068544550e+03 1.068544550e+03 1.30 9.991508704e+02 9.991508704e+02 1.32 9.346985264e+02 9.346985264e+02 1.34 8.747937744e+02 8.747937744e+02 1.36 8.190785184e+02 8.190785184e+02 1.38 7.672244517e+02 7.672244517e+02 1.40 7.189310458e+02 7.189310458e+02 1.42 6.739251171e+02 6.739251171e+02 1.44 6.319607556e+02 6.319607556e+02 1.46 5.928078034e+02 5.928078034e+02 1.48 5.562571363e+02 5.562571363e+02 1.50 5.221158314e+02 5.221158314e+02 1.52 4.902101841e+02 4.902101841e+02 1.54 4.603785277e+02 4.603785277e+02 1.56 4.324721745e+02 4.324721745e+02 1.58 4.063541847e+02 4.063541847e+02 1.60 3.818970423e+02 3.818970423e+02 1.62 3.589865073e+02 3.589865073e+02 1.64 3.375159748e+02 3.375159748e+02 1.66 3.173869182e+02 3.173869182e+02 1.68 2.985081036e+02 2.985081036e+02 1.70 2.807960550e+02 2.807960550e+02 1.72 2.641726824e+02 2.641726824e+02 1.74 2.485654691e+02 2.485654691e+02 1.76 2.339070844e+02 2.339070844e+02 1.78 2.201368744e+02 2.201368744e+02 1.80 2.071975488e+02 2.071975488e+02 1.82 1.950349004e+02 1.950349004e+02 1.84 1.836000995e+02 1.836000995e+02 1.86 1.728465714e+02 1.728465714e+02 1.88 1.627311611e+02 1.627311611e+02 1.90 1.532139271e+02 1.532139271e+02 1.92 1.442571507e+02 1.442571507e+02 1.94 1.358247457e+02 1.358247457e+02 1.96 1.278859619e+02 1.278859619e+02 1.98 1.204102821e+02 1.204102821e+02 2.00 1.133690880e+02 1.133690880e+02 2.02 1.067356786e+02 1.067356786e+02 2.04 1.004851291e+02 1.004851291e+02 2.06 9.459390331e+01 9.459390331e+01 2.08 8.904047405e+01 8.904047405e+01 2.10 8.380473234e+01 8.380473234e+01 2.12 7.886767955e+01 7.886767955e+01 2.14 7.421153797e+01 7.421153797e+01 2.16 6.981923856e+01 6.981923856e+01 2.18 6.567604389e+01 6.567604389e+01 2.20 6.176705365e+01 6.176705365e+01 2.22 5.807938771e+01 5.807938771e+01 2.24 5.460059439e+01 5.460059439e+01 2.26 5.131888292e+01 5.131888292e+01 2.28 4.822319220e+01 4.822319220e+01 2.30 4.530316832e+01 4.530316832e+01 2.32 4.254910072e+01 4.254910072e+01 2.34 3.995186368e+01 3.995186368e+01 2.36 3.750233796e+01 3.750233796e+01 2.38 3.519302434e+01 3.519302434e+01 2.40 3.301631210e+01 3.301631210e+01 2.42 3.096490660e+01 3.096490660e+01 2.44 2.903189574e+01 2.903189574e+01 2.46 2.721047320e+01 2.721047320e+01 2.48 2.549472194e+01 2.549472194e+01 2.50 2.387866312e+01 2.387866312e+01 2.52 2.235664050e+01 2.235664050e+01 2.54 2.092343636e+01 2.092343636e+01 2.56 1.957395022e+01 1.957395022e+01 2.58 1.830326517e+01 1.830326517e+01 2.60 1.710675280e+01 1.710675280e+01 2.62 1.597988046e+01 1.597988046e+01 2.64 1.491884571e+01 1.491884571e+01 2.66 1.391995805e+01 1.391995805e+01 2.68 1.297951191e+01 1.297951191e+01 2.70 1.209402164e+01 1.209402164e+01 2.72 1.126019347e+01 1.126019347e+01 2.74 1.047497397e+01 1.047497397e+01 2.76 9.735479173e+00 9.735479173e+00 2.78 9.039002664e+00 9.039002664e+00 2.80 8.383009587e+00 8.383009587e+00 2.82 7.765127062e+00 7.765127062e+00 2.84 7.183134735e+00 7.183134735e+00 2.86 6.634955487e+00 6.634955487e+00 2.88 6.118646358e+00 6.118646358e+00 2.90 5.632389723e+00 5.632389723e+00 2.92 5.174484764e+00 5.174484764e+00 2.94 4.743339298e+00 4.743339298e+00 2.96 4.337461973e+00 4.337461973e+00 2.98 3.955454899e+00 3.955454899e+00 3.00 3.596006712e+00 3.596006712e+00 3.02 3.257886100e+00 3.257886100e+00 3.04 2.939808489e+00 2.939808489e+00 3.06 2.640795364e+00 2.640795364e+00 3.08 2.359850381e+00 2.359850381e+00 3.10 2.096030631e+00 2.096030631e+00 3.12 1.848416881e+00 1.848416881e+00 3.14 1.616141923e+00 1.616141923e+00 3.16 1.398386895e+00 1.398386895e+00 3.18 1.194377961e+00 1.194377961e+00 3.20 1.003383285e+00 1.003383285e+00 3.22 8.245893596e-01 8.245893596e-01 3.24 6.573967270e-01 6.573967270e-01 3.26 5.013005864e-01 5.013005864e-01 3.28 3.557006384e-01 3.557006384e-01 3.30 2.200291513e-01 2.200291513e-01 3.32 9.374883196e-02 9.374883196e-02 3.34 -2.370361383e-02 -2.370361383e-02 3.36 -1.327488433e-01 -1.327488433e-01 3.38 -2.338368030e-01 -2.338368030e-01 3.40 -3.274043877e-01 -3.274043877e-01 3.42 -4.138651375e-01 -4.138651375e-01 3.44 -4.939495078e-01 -4.939495078e-01 3.46 -5.676257619e-01 -5.676257619e-01 3.48 -6.352506535e-01 -6.352506535e-01 3.50 -6.971725318e-01 -6.971725318e-01 3.52 -7.537209776e-01 -7.537209776e-01 3.54 -8.052079437e-01 -8.052079437e-01 3.56 -8.519287975e-01 -8.519287975e-01 3.58 -8.941632703e-01 -8.941632703e-01 3.60 -9.321763235e-01 -9.321763235e-01 3.62 -9.662189391e-01 -9.662189391e-01 3.64 -9.965288441e-01 -9.965288441e-01 3.66 -1.023331176e+00 -1.023331176e+00 3.68 -1.046839101e+00 -1.046839101e+00 3.70 -1.067254385e+00 -1.067254385e+00 3.72 -1.084929120e+00 -1.084929120e+00 3.74 -1.099890428e+00 -1.099890428e+00 3.76 -1.112267127e+00 -1.112267127e+00 3.78 -1.122225914e+00 -1.122225914e+00 3.80 -1.129923811e+00 -1.129923811e+00 3.82 -1.135508676e+00 -1.135508676e+00 3.84 -1.139147170e+00 -1.139147170e+00 3.86 -1.140938666e+00 -1.140938666e+00 3.88 -1.141003838e+00 -1.141003838e+00 3.90 -1.139460134e+00 -1.139460134e+00 3.92 -1.136417855e+00 -1.136417855e+00 3.94 -1.131980615e+00 -1.131980615e+00 3.96 -1.126245761e+00 -1.126245761e+00 3.98 -1.119304789e+00 -1.119304789e+00 4.00 -1.111243722e+00 -1.111243722e+00 4.02 -1.102143469e+00 -1.102143469e+00 4.04 -1.092080168e+00 -1.092080168e+00 4.06 -1.081125499e+00 -1.081125499e+00 4.08 -1.069346979e+00 -1.069346979e+00 4.10 -1.056808244e+00 -1.056808244e+00 4.12 -1.043569299e+00 -1.043569299e+00 4.14 -1.029686768e+00 -1.029686768e+00 4.16 -1.015214112e+00 -1.015214112e+00 4.18 -1.000201844e+00 -1.000201844e+00 4.20 -9.846977219e-01 -9.846977219e-01 4.22 -9.687469367e-01 -9.687469367e-01 4.24 -9.523922814e-01 -9.523922814e-01 4.26 -9.356743135e-01 -9.356743135e-01 4.28 -9.186315067e-01 -9.186315067e-01 4.30 -9.013003920e-01 -9.013003920e-01 4.32 -8.837224306e-01 -8.837224306e-01 4.34 -8.659726411e-01 -8.659726411e-01 4.36 -8.480227267e-01 -8.480227267e-01 4.38 -8.299044320e-01 -8.299044320e-01 4.40 -8.116479098e-01 -8.116479098e-01 4.42 -7.932818363e-01 -7.932818363e-01 4.44 -7.748335209e-01 -7.748335209e-01 4.46 -7.563290048e-01 -7.563290048e-01 4.48 -7.377931528e-01 -7.377931528e-01 4.50 -7.192497348e-01 -7.192497348e-01 4.52 -7.007214997e-01 -7.007214997e-01 4.54 -6.822302393e-01 -6.822302393e-01 4.56 -6.637968460e-01 -6.637968460e-01 4.58 -6.454413604e-01 -6.454413604e-01 4.60 -6.271830132e-01 -6.271830132e-01 4.62 -6.090402588e-01 -6.090402588e-01 4.64 -5.910308027e-01 -5.910308027e-01 4.66 -5.731716230e-01 -5.731716230e-01 4.68 -5.554789861e-01 -5.554789861e-01 4.70 -5.379684578e-01 -5.379684578e-01 4.72 -5.206549102e-01 -5.206549102e-01 4.74 -5.035525244e-01 -5.035525244e-01 4.76 -4.866747908e-01 -4.866747908e-01 4.78 -4.700345073e-01 -4.700345073e-01 4.80 -4.536437748e-01 -4.536437748e-01 4.82 -4.375139920e-01 -4.375139920e-01 4.84 -4.216558503e-01 -4.216558503e-01 4.86 -4.060793271e-01 -4.060793271e-01 4.88 -3.907936808e-01 -3.907936808e-01 4.90 -3.758074458e-01 -3.758074458e-01 4.92 -3.611284287e-01 -3.611284287e-01 4.94 -3.467637065e-01 -3.467637065e-01 4.96 -3.327196253e-01 -3.327196253e-01 4.98 -3.190018024e-01 -3.190018024e-01 5.00 -3.056151291e-01 -3.056151291e-01 5.02 -2.925637766e-01 -2.925637766e-01 5.04 -2.798512032e-01 -2.798512032e-01 5.06 -2.674801646e-01 -2.674801646e-01 5.08 -2.554527260e-01 -2.554527260e-01 5.10 -2.437702757e-01 -2.437702757e-01 5.12 -2.324335419e-01 -2.324335419e-01 5.14 -2.214426104e-01 -2.214426104e-01 5.16 -2.107969446e-01 -2.107969446e-01 5.18 -2.004954068e-01 -2.004954068e-01 5.20 -1.905362813e-01 -1.905362813e-01 5.22 -1.809172980e-01 -1.809172980e-01 5.24 -1.716411360e-01 -1.716411360e-01 5.26 -1.627657357e-01 -1.627657357e-01 5.28 -1.542104410e-01 -1.542104410e-01 5.30 -1.459721814e-01 -1.459721814e-01 5.32 -1.380473294e-01 -1.380473294e-01 5.34 -1.304317676e-01 -1.304317676e-01 5.36 -1.231209248e-01 -1.231209248e-01 5.38 -1.161098105e-01 -1.161098105e-01 5.40 -1.093930504e-01 -1.093930504e-01 5.42 -1.029649196e-01 -1.029649196e-01 5.44 -9.681937690e-02 -9.681937690e-02 5.46 -9.095009716e-02 -9.095009716e-02 5.48 -8.535050325e-02 -8.535050325e-02 5.50 -8.001379708e-02 -8.001379708e-02 5.52 -7.493298963e-02 -7.493298963e-02 5.54 -7.010092990e-02 -7.010092990e-02 5.56 -6.551033287e-02 -6.551033287e-02 5.58 -6.115380637e-02 -6.115380637e-02 5.60 -5.702387679e-02 -5.702387679e-02 5.62 -5.311301367e-02 -5.311301367e-02 5.64 -4.941365321e-02 -4.941365321e-02 5.66 -4.591822049e-02 -4.591822049e-02 5.68 -4.261915070e-02 -4.261915070e-02 5.70 -3.950890902e-02 -3.950890902e-02 5.72 -3.658000953e-02 -3.658000953e-02 5.74 -3.382503278e-02 -3.382503278e-02 5.76 -3.124344969e-02 -3.124344969e-02 5.78 -2.884220960e-02 -2.884220960e-02 5.80 -2.658849178e-02 -2.658849178e-02 5.82 -2.447591730e-02 -2.447591730e-02 5.84 -2.249817484e-02 -2.249817484e-02 5.86 -2.064903777e-02 -2.064903777e-02 5.88 -1.892237993e-02 -1.892237993e-02 5.90 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