# 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 = BrFK2 # 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 nan nan 1.30 2.205431465e+07 2.205431465e+07 1.32 1.692920733e+07 1.692920733e+07 1.34 1.304631330e+07 1.304631330e+07 1.36 1.009241142e+07 1.009241142e+07 1.38 7.836245560e+06 7.836245560e+06 1.40 6.106314058e+06 6.106314058e+06 1.42 4.774877662e+06 4.774877662e+06 1.44 3.746391612e+06 3.746391612e+06 1.46 2.949099411e+06 2.949099411e+06 1.48 2.328896007e+06 2.328896007e+06 1.50 1.844828048e+06 1.844828048e+06 1.52 1.465780320e+06 1.465780320e+06 1.54 1.168025862e+06 1.168025862e+06 1.56 9.334076478e+05 9.334076478e+05 1.58 7.479825716e+05 7.479825716e+05 1.60 6.010074147e+05 6.010074147e+05 1.62 4.841773912e+05 4.841773912e+05 1.64 3.910520439e+05 3.910520439e+05 1.66 3.166212517e+05 3.166212517e+05 1.68 2.569756549e+05 2.569756549e+05 1.70 2.090557747e+05 2.090557747e+05 1.72 1.704602976e+05 1.704602976e+05 1.74 1.392991372e+05 1.392991372e+05 1.76 1.140805530e+05 1.140805530e+05 1.78 9.362406896e+04 9.362406896e+04 1.80 7.699307301e+04 7.699307301e+04 1.82 6.344242154e+04 6.344242154e+04 1.84 5.237790873e+04 5.237790873e+04 1.86 4.332451472e+04 4.332451472e+04 1.88 3.590159346e+04 3.590159346e+04 1.90 2.980341767e+04 2.980341767e+04 1.92 2.478383654e+04 2.478383654e+04 1.94 2.064427718e+04 2.064427718e+04 1.96 1.722416759e+04 1.722416759e+04 1.98 1.439339144e+04 1.439339144e+04 2.00 1.204629571e+04 1.204629571e+04 2.02 1.009692758e+04 1.009692758e+04 2.04 8.475187759e+03 8.475187759e+03 2.06 7.123822084e+03 7.123822084e+03 2.08 5.995976456e+03 5.995976456e+03 2.10 5.053232054e+03 5.053232054e+03 2.12 4.264022233e+03 4.264022233e+03 2.14 3.602382511e+03 3.602382511e+03 2.16 3.046910473e+03 3.046910473e+03 2.18 2.579933134e+03 2.579933134e+03 2.20 2.186819326e+03 2.186819326e+03 2.22 1.855454923e+03 1.855454923e+03 2.24 1.575787478e+03 1.575787478e+03 2.26 1.339462342e+03 1.339462342e+03 2.28 1.139525502e+03 1.139525502e+03 2.30 9.701798231e+02 9.701798231e+02 2.32 8.265854699e+02 8.265854699e+02 2.34 7.046962166e+02 7.046962166e+02 2.36 6.011253998e+02 6.011253998e+02 2.38 5.130328919e+02 5.130328919e+02 2.40 4.380334568e+02 4.380334568e+02 2.42 3.741182186e+02 3.741182186e+02 2.44 3.196052242e+02 3.196052242e+02 2.46 2.730739325e+02 2.730739325e+02 2.48 2.333248766e+02 2.333248766e+02 2.50 1.993442523e+02 1.993442523e+02 2.52 1.702748123e+02 1.702748123e+02 2.54 1.453916316e+02 1.453916316e+02 2.56 1.240794395e+02 1.240794395e+02 2.58 1.058161278e+02 1.058161278e+02 2.60 9.015817584e+01 9.015817584e+01 2.62 7.672946319e+01 7.672946319e+01 2.64 6.520808380e+01 6.520808380e+01 2.66 5.532004263e+01 5.532004263e+01 2.68 4.683207942e+01 4.683207942e+01 2.70 3.954512988e+01 3.954512988e+01 2.72 3.328909299e+01 3.328909299e+01 2.74 2.791833169e+01 2.791833169e+01 2.76 2.330851281e+01 2.330851281e+01 2.78 1.935308520e+01 1.935308520e+01 2.80 1.596061279e+01 1.596061279e+01 2.82 1.305263335e+01 1.305263335e+01 2.84 1.056181214e+01 1.056181214e+01 2.86 8.430308265e+00 8.430308265e+00 2.88 6.607676736e+00 6.607676736e+00 2.90 5.051960962e+00 5.051960962e+00 2.92 3.726381879e+00 3.726381879e+00 2.94 2.599219711e+00 2.599219711e+00 2.96 1.643142295e+00 1.643142295e+00 2.98 8.347339842e-01 8.347339842e-01 3.00 1.534852362e-01 1.534852362e-01 3.02 -4.181336252e-01 -4.181336252e-01 3.04 -8.952625336e-01 -8.952625336e-01 3.06 -1.290996558e+00 -1.290996558e+00 3.08 -1.616652298e+00 -1.616652298e+00 3.10 -1.881943560e+00 -1.881943560e+00 3.12 -2.095319457e+00 -2.095319457e+00 3.14 -2.264088681e+00 -2.264088681e+00 3.16 -2.394575608e+00 -2.394575608e+00 3.18 -2.492362247e+00 -2.492362247e+00 3.20 -2.562065126e+00 -2.562065126e+00 3.22 -2.607798971e+00 -2.607798971e+00 3.24 -2.633283883e+00 -2.633283883e+00 3.26 -2.641395132e+00 -2.641395132e+00 3.28 -2.634820882e+00 -2.634820882e+00 3.30 -2.615892692e+00 -2.615892692e+00 3.32 -2.586633522e+00 -2.586633522e+00 3.34 -2.548799036e+00 -2.548799036e+00 3.36 -2.503913208e+00 -2.503913208e+00 3.38 -2.453290967e+00 -2.453290967e+00 3.40 -2.398090196e+00 -2.398090196e+00 3.42 -2.339306339e+00 -2.339306339e+00 3.44 -2.277804076e+00 -2.277804076e+00 3.46 -2.214332744e+00 -2.214332744e+00 3.48 -2.149539963e+00 -2.149539963e+00 3.50 -2.083984874e+00 -2.083984874e+00 3.52 -2.018153680e+00 -2.018153680e+00 3.54 -1.952521156e+00 -1.952521156e+00 3.56 -1.887377400e+00 -1.887377400e+00 3.58 -1.823000439e+00 -1.823000439e+00 3.60 -1.759644467e+00 -1.759644467e+00 3.62 -1.697520927e+00 -1.697520927e+00 3.64 -1.636803216e+00 -1.636803216e+00 3.66 -1.577630861e+00 -1.577630861e+00 3.68 -1.520115007e+00 -1.520115007e+00 3.70 -1.464463070e+00 -1.464463070e+00 3.72 -1.410578187e+00 -1.410578187e+00 3.74 -1.358505274e+00 -1.358505274e+00 3.76 -1.308266975e+00 -1.308266975e+00 3.78 -1.259994609e+00 -1.259994609e+00 3.80 -1.213539063e+00 -1.213539063e+00 3.82 -1.168877769e+00 -1.168877769e+00 3.84 -1.125980954e+00 -1.125980954e+00 3.86 -1.084809589e+00 -1.084809589e+00 3.88 -1.045316973e+00 -1.045316973e+00 3.90 -1.007450179e+00 -1.007450179e+00 3.92 -9.711513841e-01 -9.711513841e-01 3.94 -9.363588027e-01 -9.363588027e-01 3.96 -9.030078505e-01 -9.030078505e-01 3.98 -8.710335420e-01 -8.710335420e-01 4.00 -8.403692253e-01 -8.403692253e-01 4.02 -8.109481839e-01 -8.109481839e-01 4.04 -7.827042844e-01 -7.827042844e-01 4.06 -7.555725314e-01 -7.555725314e-01 4.08 -7.294895371e-01 -7.294895371e-01 4.10 -7.043939109e-01 -7.043939109e-01 4.12 -6.802265776e-01 -6.802265776e-01 4.14 -6.569310298e-01 -6.569310298e-01 4.16 -6.344535220e-01 -6.344535220e-01 4.18 -6.127432120e-01 -6.127432120e-01 4.20 -5.917522569e-01 -5.917522569e-01 4.22 -5.715154357e-01 -5.715154357e-01 4.24 -5.519189612e-01 -5.519189612e-01 4.26 -5.328971471e-01 -5.328971471e-01 4.28 -5.144178070e-01 -5.144178070e-01 4.30 -4.964512093e-01 -4.964512093e-01 4.32 -4.789832969e-01 -4.789832969e-01 4.34 -4.620733816e-01 -4.620733816e-01 4.36 -4.455794322e-01 -4.455794322e-01 4.38 -4.294846591e-01 -4.294846591e-01 4.40 -4.137740007e-01 -4.137740007e-01 4.42 -3.984340760e-01 -3.984340760e-01 4.44 -3.834531239e-01 -3.834531239e-01 4.46 -3.688209305e-01 -3.688209305e-01 4.48 -3.545287450e-01 -3.545287450e-01 4.50 -3.405691869e-01 -3.405691869e-01 4.52 -3.269361443e-01 -3.269361443e-01 4.54 -3.136246664e-01 -3.136246664e-01 4.56 -3.006308503e-01 -3.006308503e-01 4.58 -2.879517244e-01 -2.879517244e-01 4.60 -2.755851294e-01 -2.755851294e-01 4.62 -2.636004123e-01 -2.636004123e-01 4.64 -2.520686999e-01 -2.520686999e-01 4.66 -2.408168935e-01 -2.408168935e-01 4.68 -2.298478139e-01 -2.298478139e-01 4.70 -2.191637547e-01 -2.191637547e-01 4.72 -2.087680146e-01 -2.087680146e-01 4.74 -1.986636088e-01 -1.986636088e-01 4.76 -1.888524638e-01 -1.888524638e-01 4.78 -1.793364741e-01 -1.793364741e-01 4.80 -1.701187776e-01 -1.701187776e-01 4.82 -1.612006581e-01 -1.612006581e-01 4.84 -1.525823947e-01 -1.525823947e-01 4.86 -1.442647682e-01 -1.442647682e-01 4.88 -1.362474030e-01 -1.362474030e-01 4.90 -1.285293322e-01 -1.285293322e-01 4.92 -1.211089924e-01 -1.211089924e-01 4.94 -1.139842244e-01 -1.139842244e-01 4.96 -1.071522808e-01 -1.071522808e-01 4.98 -1.006098396e-01 -1.006098396e-01 5.00 -9.435302319e-02 -9.435302319e-02 5.02 -8.837742222e-02 -8.837742222e-02 5.04 -8.267812395e-02 -8.267812395e-02 5.06 -7.724974409e-02 -7.724974409e-02 5.08 -7.208646177e-02 -7.208646177e-02 5.10 -6.718205696e-02 -6.718205696e-02 5.12 -6.252994968e-02 -6.252994968e-02 5.14 -5.812324039e-02 -5.812324039e-02 5.16 -5.395475119e-02 -5.395475119e-02 5.18 -5.001706702e-02 -5.001706702e-02 5.20 -4.630257672e-02 -4.630257672e-02 5.22 -4.280351327e-02 -4.280351327e-02 5.24 -3.951199293e-02 -3.951199293e-02 5.26 -3.642005303e-02 -3.642005303e-02 5.28 -3.351968803e-02 -3.351968803e-02 5.30 -3.080288368e-02 -3.080288368e-02 5.32 -2.826164912e-02 -2.826164912e-02 5.34 -2.588804675e-02 -2.588804675e-02 5.36 -2.367421983e-02 -2.367421983e-02 5.38 -2.161241772e-02 -2.161241772e-02 5.40 -1.969501878e-02 -1.969501878e-02 5.42 -1.791455093e-02 -1.791455093e-02 5.44 -1.626370984e-02 -1.626370984e-02 5.46 -1.473537498e-02 -1.473537498e-02 5.48 -1.332262343e-02 -1.332262343e-02 5.50 -1.201874163e-02 -1.201874163e-02 5.52 -1.081723514e-02 -1.081723514e-02 5.54 -9.711836565e-03 -9.711836565e-03 5.56 -8.696511720e-03 -8.696511720e-03 5.58 -7.785381278e-03 -7.785381278e-03 5.60 -7.012709174e-03 -7.012709174e-03 5.62 -6.301117259e-03 -6.301117259e-03 5.64 -5.647051940e-03 -5.647051940e-03 5.66 -5.047046333e-03 -5.047046333e-03 5.68 -4.497729762e-03 -4.497729762e-03 5.70 -3.995837055e-03 -3.995837055e-03 5.72 -3.545280858e-03 -3.545280858e-03 5.74 -3.135986723e-03 -3.135986723e-03 5.76 -2.763849216e-03 -2.763849216e-03 5.78 -2.426227467e-03 -2.426227467e-03 5.80 -2.120593361e-03 -2.120593361e-03 5.82 -1.844534854e-03 -1.844534854e-03 5.84 -1.595758173e-03 -1.595758173e-03 5.86 -1.372089005e-03 -1.372089005e-03 5.88 -1.171472733e-03 -1.171472733e-03 5.90 -9.919738119e-04 -9.919738119e-04 5.92 -8.317743686e-04 -8.317743686e-04 5.94 -6.891721128e-04 -6.891721128e-04 5.96 -5.625776394e-04 -5.625776394e-04 5.98 -4.505112098e-04 -4.505112098e-04 6.00 -3.515990923e-04 -3.515990923e-04