# 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 = ClCsLi2 # 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 nan nan 1.28 3.050566574e+04 3.050566574e+04 1.30 2.540711087e+04 2.540711087e+04 1.32 2.122176908e+04 2.122176908e+04 1.34 1.777530422e+04 1.777530422e+04 1.36 1.492905674e+04 1.492905674e+04 1.38 1.257153363e+04 1.257153363e+04 1.40 1.061342746e+04 1.061342746e+04 1.42 8.982603790e+03 8.982603790e+03 1.44 7.620874594e+03 7.620874594e+03 1.46 6.480858572e+03 6.480858572e+03 1.48 5.524123401e+03 5.524123401e+03 1.50 4.719246105e+03 4.719246105e+03 1.52 4.040349761e+03 4.040349761e+03 1.54 3.466560535e+03 3.466560535e+03 1.56 2.980500232e+03 2.980500232e+03 1.58 2.567732630e+03 2.567732630e+03 1.60 2.216541847e+03 2.216541847e+03 1.62 1.917122346e+03 1.917122346e+03 1.64 1.661294011e+03 1.661294011e+03 1.66 1.442293415e+03 1.442293415e+03 1.68 1.254452414e+03 1.254452414e+03 1.70 1.092994304e+03 1.092994304e+03 1.72 9.539802389e+02 9.539802389e+02 1.74 8.340693095e+02 8.340693095e+02 1.76 7.304468856e+02 7.304468856e+02 1.78 6.407006461e+02 6.407006461e+02 1.80 5.628654749e+02 5.628654749e+02 1.82 4.952454944e+02 4.952454944e+02 1.84 4.364003343e+02 4.364003343e+02 1.86 3.850967190e+02 3.850967190e+02 1.88 3.402966186e+02 3.402966186e+02 1.90 3.011210052e+02 3.011210052e+02 1.92 2.668074581e+02 2.668074581e+02 1.94 2.367038730e+02 2.367038730e+02 1.96 2.102502975e+02 2.102502975e+02 1.98 1.869496021e+02 1.869496021e+02 2.00 1.664086734e+02 1.664086734e+02 2.02 1.482775675e+02 1.482775675e+02 2.04 1.322450892e+02 1.322450892e+02 2.06 1.180474278e+02 1.180474278e+02 2.08 1.054630522e+02 1.054630522e+02 2.10 9.429233008e+01 9.429233008e+01 2.12 8.436219050e+01 8.436219050e+01 2.14 7.552294247e+01 7.552294247e+01 2.16 6.764419551e+01 6.764419551e+01 2.18 6.061350326e+01 6.061350326e+01 2.20 5.433210366e+01 5.433210366e+01 2.22 4.871378024e+01 4.871378024e+01 2.24 4.368319781e+01 4.368319781e+01 2.26 3.916990818e+01 3.916990818e+01 2.28 3.512147327e+01 3.512147327e+01 2.30 3.148671004e+01 3.148671004e+01 2.32 2.821910098e+01 2.821910098e+01 2.34 2.527778203e+01 2.527778203e+01 2.36 2.263001632e+01 2.263001632e+01 2.38 2.024518106e+01 2.024518106e+01 2.40 1.809595506e+01 1.809595506e+01 2.42 1.615809760e+01 1.615809760e+01 2.44 1.440886694e+01 1.440886694e+01 2.46 1.282743675e+01 1.282743675e+01 2.48 1.139912778e+01 1.139912778e+01 2.50 1.010837875e+01 1.010837875e+01 2.52 8.941312974e+00 8.941312974e+00 2.54 7.885544325e+00 7.885544325e+00 2.56 6.930030049e+00 6.930030049e+00 2.58 6.064910267e+00 6.064910267e+00 2.60 5.281375083e+00 5.281375083e+00 2.62 4.571541929e+00 4.571541929e+00 2.64 3.928238270e+00 3.928238270e+00 2.66 3.345195833e+00 3.345195833e+00 2.68 2.816663853e+00 2.816663853e+00 2.70 2.337094450e+00 2.337094450e+00 2.72 1.901686229e+00 1.901686229e+00 2.74 1.507638391e+00 1.507638391e+00 2.76 1.151005560e+00 1.151005560e+00 2.78 8.278959407e-01 8.278959407e-01 2.80 5.361434796e-01 5.361434796e-01 2.82 2.729779295e-01 2.729779295e-01 2.84 3.589667381e-02 3.589667381e-02 2.86 -1.775063557e-01 -1.775063557e-01 2.88 -3.691301108e-01 -3.691301108e-01 2.90 -5.408000455e-01 -5.408000455e-01 2.92 -6.942128616e-01 -6.942128616e-01 2.94 -8.309088887e-01 -8.309088887e-01 2.96 -9.523019530e-01 -9.523019530e-01 2.98 -1.059670775e+00 -1.059670775e+00 3.00 -1.154262817e+00 -1.154262817e+00 3.02 -1.237084838e+00 -1.237084838e+00 3.04 -1.309189007e+00 -1.309189007e+00 3.06 -1.371347932e+00 -1.371347932e+00 3.08 -1.424349091e+00 -1.424349091e+00 3.10 -1.468954140e+00 -1.468954140e+00 3.12 -1.505862104e+00 -1.505862104e+00 3.14 -1.535789922e+00 -1.535789922e+00 3.16 -1.559243296e+00 -1.559243296e+00 3.18 -1.576772151e+00 -1.576772151e+00 3.20 -1.588886569e+00 -1.588886569e+00 3.22 -1.596180704e+00 -1.596180704e+00 3.24 -1.599038276e+00 -1.599038276e+00 3.26 -1.597752955e+00 -1.597752955e+00 3.28 -1.592710531e+00 -1.592710531e+00 3.30 -1.584285718e+00 -1.584285718e+00 3.32 -1.572825105e+00 -1.572825105e+00 3.34 -1.558651745e+00 -1.558651745e+00 3.36 -1.542066512e+00 -1.542066512e+00 3.38 -1.523351261e+00 -1.523351261e+00 3.40 -1.502769864e+00 -1.502769864e+00 3.42 -1.480568982e+00 -1.480568982e+00 3.44 -1.456994406e+00 -1.456994406e+00 3.46 -1.432251665e+00 -1.432251665e+00 3.48 -1.406526504e+00 -1.406526504e+00 3.50 -1.380001726e+00 -1.380001726e+00 3.52 -1.352844527e+00 -1.352844527e+00 3.54 -1.325206627e+00 -1.325206627e+00 3.56 -1.297224797e+00 -1.297224797e+00 3.58 -1.269021367e+00 -1.269021367e+00 3.60 -1.240704335e+00 -1.240704335e+00 3.62 -1.212469437e+00 -1.212469437e+00 3.64 -1.184562861e+00 -1.184562861e+00 3.66 -1.156747819e+00 -1.156747819e+00 3.68 -1.129069418e+00 -1.129069418e+00 3.70 -1.101582775e+00 -1.101582775e+00 3.72 -1.074494548e+00 -1.074494548e+00 3.74 -1.047688252e+00 -1.047688252e+00 3.76 -1.021151562e+00 -1.021151562e+00 3.78 -9.949131110e-01 -9.949131110e-01 3.80 -9.689955279e-01 -9.689955279e-01 3.82 -9.434164749e-01 -9.434164749e-01 3.84 -9.182160435e-01 -9.182160435e-01 3.86 -8.933731849e-01 -8.933731849e-01 3.88 -8.688945521e-01 -8.688945521e-01 3.90 -8.447877870e-01 -8.447877870e-01 3.92 -8.210589400e-01 -8.210589400e-01 3.94 -7.977129194e-01 -7.977129194e-01 3.96 -7.747538368e-01 -7.747538368e-01 3.98 -7.521852610e-01 -7.521852610e-01 4.00 -7.300103903e-01 -7.300103903e-01 4.02 -7.082321799e-01 -7.082321799e-01 4.04 -6.870839720e-01 -6.870839720e-01 4.06 -6.663178258e-01 -6.663178258e-01 4.08 -6.459067373e-01 -6.459067373e-01 4.10 -6.258619444e-01 -6.258619444e-01 4.12 -6.061928954e-01 -6.061928954e-01 4.14 -5.869073594e-01 -5.869073594e-01 4.16 -5.680115319e-01 -5.680115319e-01 4.18 -5.495101375e-01 -5.495101375e-01 4.20 -5.314065299e-01 -5.314065299e-01 4.22 -5.137027897e-01 -5.137027897e-01 4.24 -4.963998201e-01 -4.963998201e-01 4.26 -4.794974404e-01 -4.794974404e-01 4.28 -4.629944789e-01 -4.629944789e-01 4.30 -4.468888626e-01 -4.468888626e-01 4.32 -4.311777065e-01 -4.311777065e-01 4.34 -4.158572677e-01 -4.158572677e-01 4.36 -4.009234005e-01 -4.009234005e-01 4.38 -3.863713495e-01 -3.863713495e-01 4.40 -3.721958264e-01 -3.721958264e-01 4.42 -3.583911423e-01 -3.583911423e-01 4.44 -3.449512826e-01 -3.449512826e-01 4.46 -3.318699769e-01 -3.318699769e-01 4.48 -3.191407660e-01 -3.191407660e-01 4.50 -3.067600593e-01 -3.067600593e-01 4.52 -2.948928994e-01 -2.948928994e-01 4.54 -2.833354686e-01 -2.833354686e-01 4.56 -2.720810218e-01 -2.720810218e-01 4.58 -2.611256043e-01 -2.611256043e-01 4.60 -2.504651169e-01 -2.504651169e-01 4.62 -2.400949867e-01 -2.400949867e-01 4.64 -2.300078206e-01 -2.300078206e-01 4.66 -2.202034049e-01 -2.202034049e-01 4.68 -2.106814517e-01 -2.106814517e-01 4.70 -2.014336496e-01 -2.014336496e-01 4.72 -1.924552792e-01 -1.924552792e-01 4.74 -1.837424173e-01 -1.837424173e-01 4.76 -1.752912341e-01 -1.752912341e-01 4.78 -1.670979990e-01 -1.670979990e-01 4.80 -1.591590820e-01 -1.591590820e-01 4.82 -1.514709499e-01 -1.514709499e-01 4.84 -1.440301601e-01 -1.440301601e-01 4.86 -1.368333494e-01 -1.368333494e-01 4.88 -1.298772219e-01 -1.298772219e-01 4.90 -1.231585337e-01 -1.231585337e-01 4.92 -1.166740755e-01 -1.166740755e-01 4.94 -1.104206556e-01 -1.104206556e-01 4.96 -1.043950807e-01 -1.043950807e-01 4.98 -9.859413717e-02 -9.859413717e-02 5.00 -9.301457282e-02 -9.301457282e-02 5.02 -8.765307891e-02 -8.765307891e-02 5.04 -8.250627339e-02 -8.250627339e-02 5.06 -7.757068554e-02 -7.757068554e-02 5.08 -7.284274219e-02 -7.284274219e-02 5.10 -6.831875587e-02 -6.831875587e-02 5.12 -6.399491495e-02 -6.399491495e-02 5.14 -5.986727610e-02 -5.986727610e-02 5.16 -5.593175898e-02 -5.593175898e-02 5.18 -5.220058860e-02 -5.220058860e-02 5.20 -4.869075722e-02 -4.869075722e-02 5.22 -4.535198762e-02 -4.535198762e-02 5.24 -4.218584322e-02 -4.218584322e-02 5.26 -3.925027642e-02 -3.925027642e-02 5.28 -3.646363958e-02 -3.646363958e-02 5.30 -3.382297734e-02 -3.382297734e-02 5.32 -3.132481362e-02 -3.132481362e-02 5.34 -2.896542291e-02 -2.896542291e-02 5.36 -2.674085753e-02 -2.674085753e-02 5.38 -2.464697520e-02 -2.464697520e-02 5.40 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