# 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 = Br2KLi # 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 2.214785916e+07 2.214785916e+07 1.32 1.700391471e+07 1.700391471e+07 1.34 1.310615923e+07 1.310615923e+07 1.36 1.014049360e+07 1.014049360e+07 1.38 7.874986414e+06 7.874986414e+06 1.40 6.137613957e+06 6.137613957e+06 1.42 4.800232539e+06 4.800232539e+06 1.44 3.766982923e+06 3.766982923e+06 1.46 2.965863374e+06 2.965863374e+06 1.48 2.342576345e+06 2.342576345e+06 1.50 1.856017426e+06 1.856017426e+06 1.52 1.474952407e+06 1.474952407e+06 1.54 1.175560303e+06 1.175560303e+06 1.56 9.396094935e+05 9.396094935e+05 1.58 7.530975433e+05 7.530975433e+05 1.60 6.052339541e+05 6.052339541e+05 1.62 4.876761749e+05 4.876761749e+05 1.64 3.939535449e+05 3.939535449e+05 1.66 3.190314996e+05 3.190314996e+05 1.68 2.589810510e+05 2.589810510e+05 1.70 2.107269121e+05 2.107269121e+05 1.72 1.718549751e+05 1.718549751e+05 1.74 1.404647511e+05 1.404647511e+05 1.76 1.150560900e+05 1.150560900e+05 1.78 9.444161490e+04 9.444161490e+04 1.80 7.767909217e+04 7.767909217e+04 1.82 6.401875258e+04 6.401875258e+04 1.84 5.286264832e+04 5.286264832e+04 1.86 4.373267094e+04 4.373267094e+04 1.88 3.624563242e+04 3.624563242e+04 1.90 3.009370861e+04 3.009370861e+04 1.92 2.502902709e+04 2.502902709e+04 1.94 2.085157048e+04 2.085157048e+04 1.96 1.739958105e+04 1.739958105e+04 1.98 1.454195770e+04 1.454195770e+04 2.00 1.217223130e+04 1.217223130e+04 2.02 1.020377550e+04 1.020377550e+04 2.04 8.565923804e+03 8.565923804e+03 2.06 7.200938437e+03 7.200938437e+03 2.08 6.061572058e+03 6.061572058e+03 2.10 5.109076350e+03 5.109076350e+03 2.12 4.311614933e+03 4.311614933e+03 2.14 3.642986181e+03 3.642986181e+03 2.16 3.081586065e+03 3.081586065e+03 2.18 2.609580347e+03 2.609580347e+03 2.20 2.212195568e+03 2.212195568e+03 2.22 1.877203113e+03 1.877203113e+03 2.24 1.594452383e+03 1.594452383e+03 2.26 1.355506620e+03 1.355506620e+03 2.28 1.153340582e+03 1.153340582e+03 2.30 9.820978468e+02 9.820978468e+02 2.32 8.368884988e+02 8.368884988e+02 2.34 7.136237841e+02 7.136237841e+02 2.36 6.088813953e+02 6.088813953e+02 2.38 5.197905890e+02 5.197905890e+02 2.40 4.439396764e+02 4.439396764e+02 2.42 3.793024407e+02 3.793024407e+02 2.44 3.241729502e+02 3.241729502e+02 2.46 2.771136690e+02 2.771136690e+02 2.48 2.369126883e+02 2.369126883e+02 2.50 2.025447406e+02 2.025447406e+02 2.52 1.731438643e+02 1.731438643e+02 2.54 1.479761598e+02 1.479761598e+02 2.56 1.264191566e+02 1.264191566e+02 2.58 1.079452979e+02 1.079452979e+02 2.60 9.210598462e+01 9.210598462e+01 2.62 7.852147490e+01 7.852147490e+01 2.64 6.686548569e+01 6.686548569e+01 2.66 5.686065964e+01 5.686065964e+01 2.68 4.827048600e+01 4.827048600e+01 2.70 4.089441368e+01 4.089441368e+01 2.72 3.456033403e+01 3.456033403e+01 2.74 2.912106786e+01 2.912106786e+01 2.76 2.445078947e+01 2.445078947e+01 2.78 2.044147092e+01 2.044147092e+01 2.80 1.700061955e+01 1.700061955e+01 2.82 1.404889215e+01 1.404889215e+01 2.84 1.151819298e+01 1.151819298e+01 2.86 9.350030316e+00 9.350030316e+00 2.88 7.494128203e+00 7.494128203e+00 2.90 5.907255871e+00 5.907255871e+00 2.92 4.552205400e+00 4.552205400e+00 2.94 3.396927933e+00 3.396927933e+00 2.96 2.413677617e+00 2.413677617e+00 2.98 1.578993266e+00 1.578993266e+00 3.00 8.722392702e-01 8.722392702e-01 3.02 2.757713632e-01 2.757713632e-01 3.04 -2.257110245e-01 -2.257110245e-01 3.06 -6.454028777e-01 -6.454028777e-01 3.08 -9.946595261e-01 -9.946595261e-01 3.10 -1.283251552e+00 -1.283251552e+00 3.12 -1.519642903e+00 -1.519642903e+00 3.14 -1.711144598e+00 -1.711144598e+00 3.16 -1.864073822e+00 -1.864073822e+00 3.18 -1.983891002e+00 -1.983891002e+00 3.20 -2.075317947e+00 -2.075317947e+00 3.22 -2.142530176e+00 -2.142530176e+00 3.24 -2.188973367e+00 -2.188973367e+00 3.26 -2.217689453e+00 -2.217689453e+00 3.28 -2.231368752e+00 -2.231368752e+00 3.30 -2.232361859e+00 -2.232361859e+00 3.32 -2.222562518e+00 -2.222562518e+00 3.34 -2.203712248e+00 -2.203712248e+00 3.36 -2.177323947e+00 -2.177323947e+00 3.38 -2.144703338e+00 -2.144703338e+00 3.40 -2.107004285e+00 -2.107004285e+00 3.42 -2.065219839e+00 -2.065219839e+00 3.44 -2.020273024e+00 -2.020273024e+00 3.46 -1.972946269e+00 -1.972946269e+00 3.48 -1.923758390e+00 -1.923758390e+00 3.50 -1.873280627e+00 -1.873280627e+00 3.52 -1.822009762e+00 -1.822009762e+00 3.54 -1.770354300e+00 -1.770354300e+00 3.56 -1.718639170e+00 -1.718639170e+00 3.58 -1.667230490e+00 -1.667230490e+00 3.60 -1.616385094e+00 -1.616385094e+00 3.62 -1.566316838e+00 -1.566316838e+00 3.64 -1.517201287e+00 -1.517201287e+00 3.66 -1.469179902e+00 -1.469179902e+00 3.68 -1.422363809e+00 -1.422363809e+00 3.70 -1.376837221e+00 -1.376837221e+00 3.72 -1.332741157e+00 -1.332741157e+00 3.74 -1.290038007e+00 -1.290038007e+00 3.76 -1.248727778e+00 -1.248727778e+00 3.78 -1.208819441e+00 -1.208819441e+00 3.80 -1.170307135e+00 -1.170307135e+00 3.82 -1.133173189e+00 -1.133173189e+00 3.84 -1.097390082e+00 -1.097390082e+00 3.86 -1.062922234e+00 -1.062922234e+00 3.88 -1.029736113e+00 -1.029736113e+00 3.90 -9.978272892e-01 -9.978272892e-01 3.92 -9.670851996e-01 -9.670851996e-01 3.94 -9.374579410e-01 -9.374579410e-01 3.96 -9.088919944e-01 -9.088919944e-01 3.98 -8.813332591e-01 -8.813332591e-01 4.00 -8.547278200e-01 -8.547278200e-01 4.02 -8.290225913e-01 -8.290225913e-01 4.04 -8.041658445e-01 -8.041658445e-01 4.06 -7.801076290e-01 -7.801076290e-01 4.08 -7.568000978e-01 -7.568000978e-01 4.10 -7.341977462e-01 -7.341977462e-01 4.12 -7.122575757e-01 -7.122575757e-01 4.14 -6.909391927e-01 -6.909391927e-01 4.16 -6.702048523e-01 -6.702048523e-01 4.18 -6.500194562e-01 -6.500194562e-01 4.20 -6.303505146e-01 -6.303505146e-01 4.22 -6.113272146e-01 -6.113272146e-01 4.24 -5.927779144e-01 -5.927779144e-01 4.26 -5.746233952e-01 -5.746233952e-01 4.28 -5.568476174e-01 -5.568476174e-01 4.30 -5.394356304e-01 -5.394356304e-01 4.32 -5.223803125e-01 -5.223803125e-01 4.34 -5.057105834e-01 -5.057105834e-01 4.36 -4.893552009e-01 -4.893552009e-01 4.38 -4.733053828e-01 -4.733053828e-01 4.40 -4.575530347e-01 -4.575530347e-01 4.42 -4.420908753e-01 -4.420908753e-01 4.44 -4.269124350e-01 -4.269124350e-01 4.46 -4.120120509e-01 -4.120120509e-01 4.48 -3.973848572e-01 -3.973848572e-01 4.50 -3.830267715e-01 -3.830267715e-01 4.52 -3.689344767e-01 -3.689344767e-01 4.54 -3.551053986e-01 -3.551053986e-01 4.56 -3.415376792e-01 -3.415376792e-01 4.58 -3.282301448e-01 -3.282301448e-01 4.60 -3.151822705e-01 -3.151822705e-01 4.62 -3.023941396e-01 -3.023941396e-01 4.64 -2.898663988e-01 -2.898663988e-01 4.66 -2.775986446e-01 -2.775986446e-01 4.68 -2.655931978e-01 -2.655931978e-01 4.70 -2.538532581e-01 -2.538532581e-01 4.72 -2.423811645e-01 -2.423811645e-01 4.74 -2.311795388e-01 -2.311795388e-01 4.76 -2.202529532e-01 -2.202529532e-01 4.78 -2.096235659e-01 -2.096235659e-01 4.80 -1.992695375e-01 -1.992695375e-01 4.82 -1.891945003e-01 -1.891945003e-01 4.84 -1.794016873e-01 -1.794016873e-01 4.86 -1.698947070e-01 -1.698947070e-01 4.88 -1.606766107e-01 -1.606766107e-01 4.90 -1.517501390e-01 -1.517501390e-01 4.92 -1.431176651e-01 -1.431176651e-01 4.94 -1.347811417e-01 -1.347811417e-01 4.96 -1.267420519e-01 -1.267420519e-01 4.98 -1.190013649e-01 -1.190013649e-01 5.00 -1.115594971e-01 -1.115594971e-01 5.02 -1.044162790e-01 -1.044162790e-01 5.04 -9.757092864e-02 -9.757092864e-02 5.06 -9.102203136e-02 -9.102203136e-02 5.08 -8.476752695e-02 -8.476752695e-02 5.10 -7.880470336e-02 -7.880470336e-02 5.12 -7.313019767e-02 -7.313019767e-02 5.14 -6.774000391e-02 -6.774000391e-02 5.16 -6.262948762e-02 -6.262948762e-02 5.18 -5.779340688e-02 -5.779340688e-02 5.20 -5.322593928e-02 -5.322593928e-02 5.22 -4.892071457e-02 -4.892071457e-02 5.24 -4.487085221e-02 -4.487085221e-02 5.26 -4.106900345e-02 -4.106900345e-02 5.28 -3.750739700e-02 -3.750739700e-02 5.30 -3.417788795e-02 -3.417788795e-02 5.32 -3.107200891e-02 -3.107200891e-02 5.34 -2.818102281e-02 -2.818102281e-02 5.36 -2.549597668e-02 -2.549597668e-02 5.38 -2.300775559e-02 -2.300775559e-02 5.40 -2.070713621e-02 -2.070713621e-02 5.42 -1.858483924e-02 -1.858483924e-02 5.44 -1.663158023e-02 -1.663158023e-02 5.46 -1.483811823e-02 -1.483811823e-02 5.48 -1.319530182e-02 -1.319530182e-02 5.50 -1.169411204e-02 -1.169411204e-02 5.52 -1.032570202e-02 -1.032570202e-02 5.54 -9.081432969e-03 -9.081432969e-03 5.56 -7.952906341e-03 -7.952906341e-03 5.58 -6.931992049e-03 -6.931992049e-03 5.60 -6.010852705e-03 -6.010852705e-03 5.62 -5.181963855e-03 -5.181963855e-03 5.64 -4.438130270e-03 -4.438130270e-03 5.66 -3.772498421e-03 -3.772498421e-03 5.68 -3.200103445e-03 -3.200103445e-03 5.70 -2.723322597e-03 -2.723322597e-03 5.72 -2.305981733e-03 -2.305981733e-03 5.74 -1.936442287e-03 -1.936442287e-03 5.76 -1.609186622e-03 -1.609186622e-03 5.78 -1.320309404e-03 -1.320309404e-03 5.80 -1.066160356e-03 -1.066160356e-03 5.82 -8.433410590e-04 -8.433410590e-04 5.84 -6.486998104e-04 -6.486998104e-04 5.86 -4.793248003e-04 -4.793248003e-04 5.88 -3.325358862e-04 -3.325358862e-04 5.90 -2.058752163e-04 -2.058752163e-04 5.92 -9.709694740e-05 -9.709694740e-05 5.94 -4.156282888e-06 -4.156282888e-06 5.96 2.387356356e-05 2.387356356e-05 5.98 2.226105431e-05 2.226105431e-05 6.00 2.072924407e-05 2.072924407e-05