# 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 = Cs2KLi # 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 2.857216280e+03 1.26 2.666263187e+03 2.666263187e+03 1.28 2.489253354e+03 2.489253354e+03 1.30 2.325052301e+03 2.325052301e+03 1.32 2.172626969e+03 2.172626969e+03 1.34 2.031040964e+03 2.031040964e+03 1.36 1.899440708e+03 1.899440708e+03 1.38 1.777046754e+03 1.777046754e+03 1.40 1.663146571e+03 1.663146571e+03 1.42 1.557091682e+03 1.557091682e+03 1.44 1.458288871e+03 1.458288871e+03 1.46 1.366192189e+03 1.366192189e+03 1.48 1.280303187e+03 1.280303187e+03 1.50 1.200162996e+03 1.200162996e+03 1.52 1.125350058e+03 1.125350058e+03 1.54 1.055480103e+03 1.055480103e+03 1.56 9.901974800e+02 9.901974800e+02 1.58 9.291746349e+02 9.291746349e+02 1.60 8.721104641e+02 8.721104641e+02 1.62 8.187276503e+02 8.187276503e+02 1.64 7.687696352e+02 7.687696352e+02 1.66 7.220011950e+02 7.220011950e+02 1.68 6.782042759e+02 6.782042759e+02 1.70 6.371772955e+02 6.371772955e+02 1.72 5.987328392e+02 5.987328392e+02 1.74 5.626981118e+02 5.626981118e+02 1.76 5.289129838e+02 5.289129838e+02 1.78 4.972282326e+02 4.972282326e+02 1.80 4.675058256e+02 4.675058256e+02 1.82 4.396161873e+02 4.396161873e+02 1.84 4.134409668e+02 4.134409668e+02 1.86 3.888685824e+02 3.888685824e+02 1.88 3.657952538e+02 3.657952538e+02 1.90 3.441241139e+02 3.441241139e+02 1.92 3.237652481e+02 3.237652481e+02 1.94 3.046351297e+02 3.046351297e+02 1.96 2.866551816e+02 2.866551816e+02 1.98 2.697530906e+02 2.697530906e+02 2.00 2.538609395e+02 2.538609395e+02 2.02 2.389152065e+02 2.389152065e+02 2.04 2.248566620e+02 2.248566620e+02 2.06 2.116298003e+02 2.116298003e+02 2.08 1.991832901e+02 1.991832901e+02 2.10 1.874692254e+02 1.874692254e+02 2.12 1.764426710e+02 1.764426710e+02 2.14 1.660616621e+02 1.660616621e+02 2.16 1.562867761e+02 1.562867761e+02 2.18 1.470817513e+02 1.470817513e+02 2.20 1.384125318e+02 1.384125318e+02 2.22 1.302469244e+02 1.302469244e+02 2.24 1.225550729e+02 1.225550729e+02 2.26 1.153094241e+02 1.153094241e+02 2.28 1.084837412e+02 1.084837412e+02 2.30 1.020534571e+02 1.020534571e+02 2.32 9.599554557e+01 9.599554557e+01 2.34 9.028840379e+01 9.028840379e+01 2.36 8.491174445e+01 8.491174445e+01 2.38 7.984649761e+01 7.984649761e+01 2.40 7.507472176e+01 7.507472176e+01 2.42 7.057949615e+01 7.057949615e+01 2.44 6.634478887e+01 6.634478887e+01 2.46 6.235555342e+01 6.235555342e+01 2.48 5.859792039e+01 5.859792039e+01 2.50 5.505845310e+01 5.505845310e+01 2.52 5.172449967e+01 5.172449967e+01 2.54 4.858419701e+01 4.858419701e+01 2.56 4.562602665e+01 4.562602665e+01 2.58 4.283983927e+01 4.283983927e+01 2.60 4.021559259e+01 4.021559259e+01 2.62 3.774382260e+01 3.774382260e+01 2.64 3.541555623e+01 3.541555623e+01 2.66 3.322226524e+01 3.322226524e+01 2.68 3.115633441e+01 3.115633441e+01 2.70 2.921031826e+01 2.921031826e+01 2.72 2.737716994e+01 2.737716994e+01 2.74 2.565034431e+01 2.565034431e+01 2.76 2.402365121e+01 2.402365121e+01 2.78 2.249126764e+01 2.249126764e+01 2.80 2.104772268e+01 2.104772268e+01 2.82 1.968787609e+01 1.968787609e+01 2.84 1.840689793e+01 1.840689793e+01 2.86 1.720024933e+01 1.720024933e+01 2.88 1.606366428e+01 1.606366428e+01 2.90 1.499313238e+01 1.499313238e+01 2.92 1.398488274e+01 1.398488274e+01 2.94 1.303536876e+01 1.303536876e+01 2.96 1.214125392e+01 1.214125392e+01 2.98 1.129939844e+01 1.129939844e+01 3.00 1.050684683e+01 1.050684683e+01 3.02 9.760816258e+00 9.760816258e+00 3.04 9.058685736e+00 9.058685736e+00 3.06 8.397971494e+00 8.397971494e+00 3.08 7.776340878e+00 7.776340878e+00 3.10 7.191630144e+00 7.191630144e+00 3.12 6.641768971e+00 6.641768971e+00 3.14 6.124758536e+00 6.124758536e+00 3.16 5.638817224e+00 5.638817224e+00 3.18 5.182206815e+00 5.182206815e+00 3.20 4.753285112e+00 4.753285112e+00 3.22 4.350381932e+00 4.350381932e+00 3.24 3.972091732e+00 3.972091732e+00 3.26 3.617151295e+00 3.617151295e+00 3.28 3.284213909e+00 3.284213909e+00 3.30 2.971994442e+00 2.971994442e+00 3.32 2.679430067e+00 2.679430067e+00 3.34 2.405412757e+00 2.405412757e+00 3.36 2.148897212e+00 2.148897212e+00 3.38 1.908897006e+00 1.908897006e+00 3.40 1.684480971e+00 1.684480971e+00 3.42 1.474769849e+00 1.474769849e+00 3.44 1.278933153e+00 1.278933153e+00 3.46 1.096186264e+00 1.096186264e+00 3.48 9.256972372e-01 9.256972372e-01 3.50 7.667890213e-01 7.667890213e-01 3.52 6.189095029e-01 6.189095029e-01 3.54 4.814228802e-01 4.814228802e-01 3.56 3.537292634e-01 3.537292634e-01 3.58 2.352625330e-01 2.352625330e-01 3.60 1.254883591e-01 1.254883591e-01 3.62 2.390237036e-02 2.390237036e-02 3.64 -6.997154203e-02 -6.997154203e-02 3.66 -1.565827978e-01 -1.565827978e-01 3.68 -2.363555933e-01 -2.363555933e-01 3.70 -3.096902718e-01 -3.096902718e-01 3.72 -3.770452010e-01 -3.770452010e-01 3.74 -4.387000874e-01 -4.387000874e-01 3.76 -4.949702179e-01 -4.949702179e-01 3.78 -5.461754141e-01 -5.461754141e-01 3.80 -5.926170802e-01 -5.926170802e-01 3.82 -6.345792511e-01 -6.345792511e-01 3.84 -6.723845378e-01 -6.723845378e-01 3.86 -7.062219554e-01 -7.062219554e-01 3.88 -7.363241064e-01 -7.363241064e-01 3.90 -7.629181362e-01 -7.629181362e-01 3.92 -7.862178950e-01 -7.862178950e-01 3.94 -8.064248454e-01 -8.064248454e-01 3.96 -8.237289224e-01 -8.237289224e-01 3.98 -8.383093430e-01 -8.383093430e-01 4.00 -8.503353668e-01 -8.503353668e-01 4.02 -8.599670086e-01 -8.599670086e-01 4.04 -8.673557006e-01 -8.673557006e-01 4.06 -8.726449082e-01 -8.726449082e-01 4.08 -8.759706971e-01 -8.759706971e-01 4.10 -8.774622559e-01 -8.774622559e-01 4.12 -8.772423728e-01 -8.772423728e-01 4.14 -8.754278698e-01 -8.754278698e-01 4.16 -8.721299959e-01 -8.721299959e-01 4.18 -8.674547805e-01 -8.674547805e-01 4.20 -8.615033501e-01 -8.615033501e-01 4.22 -8.543722106e-01 -8.543722106e-01 4.24 -8.461534965e-01 -8.461534965e-01 4.26 -8.369351916e-01 -8.369351916e-01 4.28 -8.268013213e-01 -8.268013213e-01 4.30 -8.158321219e-01 -8.158321219e-01 4.32 -8.041109267e-01 -8.041109267e-01 4.34 -7.917527966e-01 -7.917527966e-01 4.36 -7.787676435e-01 -7.787676435e-01 4.38 -7.652235753e-01 -7.652235753e-01 4.40 -7.511852489e-01 -7.511852489e-01 4.42 -7.367139699e-01 -7.367139699e-01 4.44 -7.218677862e-01 -7.218677862e-01 4.46 -7.067015751e-01 -7.067015751e-01 4.48 -6.912671257e-01 -6.912671257e-01 4.50 -6.756132183e-01 -6.756132183e-01 4.52 -6.597857030e-01 -6.597857030e-01 4.54 -6.438275767e-01 -6.438275767e-01 4.56 -6.277790621e-01 -6.277790621e-01 4.58 -6.116776883e-01 -6.116776883e-01 4.60 -5.955583731e-01 -5.955583731e-01 4.62 -5.794535089e-01 -5.794535089e-01 4.64 -5.633930516e-01 -5.633930516e-01 4.66 -5.474046124e-01 -5.474046124e-01 4.68 -5.315135535e-01 -5.315135535e-01 4.70 -5.157430858e-01 -5.157430858e-01 4.72 -5.001143706e-01 -5.001143706e-01 4.74 -4.846466217e-01 -4.846466217e-01 4.76 -4.693572107e-01 -4.693572107e-01 4.78 -4.542617718e-01 -4.542617718e-01 4.80 -4.393743082e-01 -4.393743082e-01 4.82 -4.247072967e-01 -4.247072967e-01 4.84 -4.102717920e-01 -4.102717920e-01 4.86 -3.960775285e-01 -3.960775285e-01 4.88 -3.821330201e-01 -3.821330201e-01 4.90 -3.684456560e-01 -3.684456560e-01 4.92 -3.550217936e-01 -3.550217936e-01 4.94 -3.418668461e-01 -3.418668461e-01 4.96 -3.289853665e-01 -3.289853665e-01 4.98 -3.163811253e-01 -3.163811253e-01 5.00 -3.040571840e-01 -3.040571840e-01 5.02 -2.920159625e-01 -2.920159625e-01 5.04 -2.802593011e-01 -2.802593011e-01 5.06 -2.687885164e-01 -2.687885164e-01 5.08 -2.576044528e-01 -2.576044528e-01 5.10 -2.467075275e-01 -2.467075275e-01 5.12 -2.360977706e-01 -2.360977706e-01 5.14 -2.257748603e-01 -2.257748603e-01 5.16 -2.157381536e-01 -2.157381536e-01 5.18 -2.059867120e-01 -2.059867120e-01 5.20 -1.965193239e-01 -1.965193239e-01 5.22 -1.873345224e-01 -1.873345224e-01 5.24 -1.784306012e-01 -1.784306012e-01 5.26 -1.698056258e-01 -1.698056258e-01 5.28 -1.614574440e-01 -1.614574440e-01 5.30 -1.533836925e-01 -1.533836925e-01 5.32 -1.455818036e-01 -1.455818036e-01 5.34 -1.380490086e-01 -1.380490086e-01 5.36 -1.307823416e-01 -1.307823416e-01 5.38 -1.237786417e-01 -1.237786417e-01 5.40 -1.170345549e-01 -1.170345549e-01 5.42 -1.105632006e-01 -1.105632006e-01 5.44 -1.043469519e-01 -1.043469519e-01 5.46 -9.837517199e-02 -9.837517199e-02 5.48 -9.264436871e-02 -9.264436871e-02 5.50 -8.715078577e-02 -8.715078577e-02 5.52 -8.189041566e-02 -8.189041566e-02 5.54 -7.685901286e-02 -7.685901286e-02 5.56 -7.205210712e-02 -7.205210712e-02 5.58 -6.746501711e-02 -6.746501711e-02 5.60 -6.309286434e-02 -6.309286434e-02 5.62 -5.893058742e-02 -5.893058742e-02 5.64 -5.497295676e-02 -5.497295676e-02 5.66 -5.121458963e-02 -5.121458963e-02 5.68 -4.767150376e-02 -4.767150376e-02 5.70 -4.434658035e-02 -4.434658035e-02 5.72 -4.119661949e-02 -4.119661949e-02 5.74 -3.821661537e-02 -3.821661537e-02 5.76 -3.540141071e-02 -3.540141071e-02 5.78 -3.274571921e-02 -3.274571921e-02 5.80 -3.024414786e-02 -3.024414786e-02 5.82 -2.789121901e-02 -2.789121901e-02 5.84 -2.568139212e-02 -2.568139212e-02 5.86 -2.360908498e-02 -2.360908498e-02 5.88 -2.166869443e-02 -2.166869443e-02 5.90 -1.985461629e-02 -1.985461629e-02 5.92 -1.816126467e-02 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