# 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 = BrNaRb2 # 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 4.282932724e+06 4.282932724e+06 1.32 nan nan 1.34 nan nan 1.36 nan nan 1.38 1.755740496e+06 1.755740496e+06 1.40 1.416059958e+06 1.416059958e+06 1.42 1.145508232e+06 1.145508232e+06 1.44 9.293341382e+05 9.293341382e+05 1.46 7.560774577e+05 7.560774577e+05 1.48 6.168029257e+05 6.168029257e+05 1.50 5.045202436e+05 5.045202436e+05 1.52 4.137430415e+05 4.137430415e+05 1.54 3.401508421e+05 3.401508421e+05 1.56 2.803310085e+05 2.803310085e+05 1.58 2.315798453e+05 2.315798453e+05 1.60 1.917486216e+05 1.917486216e+05 1.62 1.591252151e+05 1.591252151e+05 1.64 1.323412745e+05 1.323412745e+05 1.66 1.103000283e+05 1.103000283e+05 1.68 9.212038238e+04 9.212038238e+04 1.70 7.709263443e+04 7.709263443e+04 1.72 6.464341832e+04 6.464341832e+04 1.74 5.430848366e+04 5.430848366e+04 1.76 4.571111382e+04 4.571111382e+04 1.78 3.854492019e+04 3.854492019e+04 1.80 3.255991044e+04 3.255991044e+04 1.82 2.755183299e+04 2.755183299e+04 1.84 2.335340418e+04 2.335340418e+04 1.86 1.982733811e+04 1.982733811e+04 1.88 1.686073589e+04 1.686073589e+04 1.90 1.436045621e+04 1.436045621e+04 1.92 1.224962838e+04 1.224962838e+04 1.94 1.046464604e+04 1.046464604e+04 1.96 8.952778591e+03 8.952778591e+03 1.98 7.670217716e+03 7.670217716e+03 2.00 6.580495164e+03 6.580495164e+03 2.02 5.653215611e+03 5.653215611e+03 2.04 4.863003084e+03 4.863003084e+03 2.06 4.188627792e+03 4.188627792e+03 2.08 3.612298373e+03 3.612298373e+03 2.10 3.119093481e+03 3.119093481e+03 2.12 2.696468784e+03 2.696468784e+03 2.14 2.333824359e+03 2.333824359e+03 2.16 2.022244495e+03 2.022244495e+03 2.18 1.754200509e+03 1.754200509e+03 2.20 1.523324578e+03 1.523324578e+03 2.22 1.324222545e+03 1.324222545e+03 2.24 1.152318429e+03 1.152318429e+03 2.26 1.003730315e+03 1.003730315e+03 2.28 8.751510653e+02 8.751510653e+02 2.30 7.637562069e+02 7.637562069e+02 2.32 6.671437179e+02 6.671437179e+02 2.34 5.832663207e+02 5.832663207e+02 2.36 5.103673744e+02 5.103673744e+02 2.38 4.469438511e+02 4.469438511e+02 2.40 3.917091569e+02 3.917091569e+02 2.42 3.435584817e+02 3.435584817e+02 2.44 3.015427369e+02 3.015427369e+02 2.46 2.648472796e+02 2.648472796e+02 2.48 2.327693642e+02 2.327693642e+02 2.50 2.047010697e+02 2.047010697e+02 2.52 1.801197213e+02 1.801197213e+02 2.54 1.585736958e+02 1.585736958e+02 2.56 1.396724252e+02 1.396724252e+02 2.58 1.230777951e+02 1.230777951e+02 2.60 1.084960426e+02 1.084960426e+02 2.62 9.567372840e+01 9.567372840e+01 2.64 8.439041575e+01 8.439041575e+01 2.66 7.445422982e+01 7.445422982e+01 2.68 6.569825111e+01 6.569825111e+01 2.70 5.797712521e+01 5.797712521e+01 2.72 5.116451249e+01 5.116451249e+01 2.74 4.515161883e+01 4.515161883e+01 2.76 3.983917305e+01 3.983917305e+01 2.78 3.514309496e+01 3.514309496e+01 2.80 3.098957596e+01 3.098957596e+01 2.82 2.731402492e+01 2.731402492e+01 2.84 2.405983936e+01 2.405983936e+01 2.86 2.117716785e+01 2.117716785e+01 2.88 1.862285474e+01 1.862285474e+01 2.90 1.635858060e+01 1.635858060e+01 2.92 1.435067301e+01 1.435067301e+01 2.94 1.256950674e+01 1.256950674e+01 2.96 1.098899854e+01 1.098899854e+01 2.98 9.586142517e+00 9.586142517e+00 3.00 8.340666752e+00 8.340666752e+00 3.02 7.234754993e+00 7.234754993e+00 3.04 6.252626614e+00 6.252626614e+00 3.06 5.380344923e+00 5.380344923e+00 3.08 4.605596311e+00 4.605596311e+00 3.10 3.917667093e+00 3.917667093e+00 3.12 3.307001799e+00 3.307001799e+00 3.14 2.764956581e+00 2.764956581e+00 3.16 2.283752928e+00 2.283752928e+00 3.18 1.856672757e+00 1.856672757e+00 3.20 1.477807141e+00 1.477807141e+00 3.22 1.141978048e+00 1.141978048e+00 3.24 8.445383831e-01 8.445383831e-01 3.26 5.813569291e-01 5.813569291e-01 3.28 3.487632340e-01 3.487632340e-01 3.30 1.434933335e-01 1.434933335e-01 3.32 -3.735787109e-02 -3.735787109e-02 3.34 -1.963786031e-01 -1.963786031e-01 3.36 -3.358772130e-01 -3.358772130e-01 3.38 -4.578963396e-01 -4.578963396e-01 3.40 -5.643000401e-01 -5.643000401e-01 3.42 -6.567373761e-01 -6.567373761e-01 3.44 -7.366855326e-01 -7.366855326e-01 3.46 -8.054698532e-01 -8.054698532e-01 3.48 -8.642808278e-01 -8.642808278e-01 3.50 -9.141887202e-01 -9.141887202e-01 3.52 -9.561564206e-01 -9.561564206e-01 3.54 -9.910530164e-01 -9.910530164e-01 3.56 -1.019660808e+00 -1.019660808e+00 3.58 -1.042685307e+00 -1.042685307e+00 3.60 -1.060768116e+00 -1.060768116e+00 3.62 -1.074757364e+00 -1.074757364e+00 3.64 -1.084825393e+00 -1.084825393e+00 3.66 -1.091448902e+00 -1.091448902e+00 3.68 -1.095147667e+00 -1.095147667e+00 3.70 -1.096169209e+00 -1.096169209e+00 3.72 -1.094868965e+00 -1.094868965e+00 3.74 -1.091586279e+00 -1.091586279e+00 3.76 -1.086597828e+00 -1.086597828e+00 3.78 -1.080149528e+00 -1.080149528e+00 3.80 -1.072459307e+00 -1.072459307e+00 3.82 -1.063719660e+00 -1.063719660e+00 3.84 -1.054100000e+00 -1.054100000e+00 3.86 -1.043748834e+00 -1.043748834e+00 3.88 -1.032795775e+00 -1.032795775e+00 3.90 -1.021353412e+00 -1.021353412e+00 3.92 -1.009519034e+00 -1.009519034e+00 3.94 -9.973762364e-01 -9.973762364e-01 3.96 -9.850077238e-01 -9.850077238e-01 3.98 -9.725091678e-01 -9.725091678e-01 4.00 -9.598735441e-01 -9.598735441e-01 4.02 -9.471452171e-01 -9.471452171e-01 4.04 -9.343579368e-01 -9.343579368e-01 4.06 -9.215416010e-01 -9.215416010e-01 4.08 -9.087246898e-01 -9.087246898e-01 4.10 -8.959269627e-01 -8.959269627e-01 4.12 -8.831637079e-01 -8.831637079e-01 4.14 -8.704467279e-01 -8.704467279e-01 4.16 -8.577849162e-01 -8.577849162e-01 4.18 -8.451847638e-01 -8.451847638e-01 4.20 -8.326508005e-01 -8.326508005e-01 4.22 -8.202655432e-01 -8.202655432e-01 4.24 -8.079586137e-01 -8.079586137e-01 4.26 -7.957036906e-01 -7.957036906e-01 4.28 -7.835041744e-01 -7.835041744e-01 4.30 -7.713623903e-01 -7.713623903e-01 4.32 -7.592798026e-01 -7.592798026e-01 4.34 -7.472571937e-01 -7.472571937e-01 4.36 -7.352948120e-01 -7.352948120e-01 4.38 -7.233924929e-01 -7.233924929e-01 4.40 -7.115497563e-01 -7.115497563e-01 4.42 -6.997658836e-01 -6.997658836e-01 4.44 -6.880399792e-01 -6.880399792e-01 4.46 -6.763710179e-01 -6.763710179e-01 4.48 -6.648819058e-01 -6.648819058e-01 4.50 -6.536765665e-01 -6.536765665e-01 4.52 -6.425059232e-01 -6.425059232e-01 4.54 -6.313352737e-01 -6.313352737e-01 4.56 -6.201699894e-01 -6.201699894e-01 4.58 -6.090150215e-01 -6.090150215e-01 4.60 -5.978744597e-01 -5.978744597e-01 4.62 -5.867517981e-01 -5.867517981e-01 4.64 -5.756500201e-01 -5.756500201e-01 4.66 -5.645716772e-01 -5.645716772e-01 4.68 -5.535189652e-01 -5.535189652e-01 4.70 -5.424937972e-01 -5.424937972e-01 4.72 -5.314978723e-01 -5.314978723e-01 4.74 -5.205327424e-01 -5.205327424e-01 4.76 -5.095982796e-01 -5.095982796e-01 4.78 -4.986951863e-01 -4.986951863e-01 4.80 -4.878277896e-01 -4.878277896e-01 4.82 -4.769975741e-01 -4.769975741e-01 4.84 -4.662061498e-01 -4.662061498e-01 4.86 -4.554532522e-01 -4.554532522e-01 4.88 -4.447420883e-01 -4.447420883e-01 4.90 -4.340760933e-01 -4.340760933e-01 4.92 -4.234576770e-01 -4.234576770e-01 4.94 -4.128895250e-01 -4.128895250e-01 4.96 -4.023743950e-01 -4.023743950e-01 4.98 -3.919157420e-01 -3.919157420e-01 5.00 -3.815172016e-01 -3.815172016e-01 5.02 -3.711826437e-01 -3.711826437e-01 5.04 -3.609162309e-01 -3.609162309e-01 5.06 -3.507224079e-01 -3.507224079e-01 5.08 -3.406058858e-01 -3.406058858e-01 5.10 -3.305716232e-01 -3.305716232e-01 5.12 -3.206248030e-01 -3.206248030e-01 5.14 -3.107708063e-01 -3.107708063e-01 5.16 -3.010151835e-01 -3.010151835e-01 5.18 -2.913636222e-01 -2.913636222e-01 5.20 -2.818219141e-01 -2.818219141e-01 5.22 -2.723959194e-01 -2.723959194e-01 5.24 -2.630915306e-01 -2.630915306e-01 5.26 -2.539146350e-01 -2.539146350e-01 5.28 -2.448710778e-01 -2.448710778e-01 5.30 -2.359666244e-01 -2.359666244e-01 5.32 -2.272069239e-01 -2.272069239e-01 5.34 -2.185974734e-01 -2.185974734e-01 5.36 -2.101435834e-01 -2.101435834e-01 5.38 -2.018503448e-01 -2.018503448e-01 5.40 -1.937225988e-01 -1.937225988e-01 5.42 -1.857649071e-01 -1.857649071e-01 5.44 -1.779815268e-01 -1.779815268e-01 5.46 -1.703763862e-01 -1.703763862e-01 5.48 -1.629530640e-01 -1.629530640e-01 5.50 -1.557147716e-01 -1.557147716e-01 5.52 -1.486643382e-01 -1.486643382e-01 5.54 -1.418042983e-01 -1.418042983e-01 5.56 -1.351366167e-01 -1.351366167e-01 5.58 -1.286628607e-01 -1.286628607e-01 5.60 -1.223842430e-01 -1.223842430e-01 5.62 -1.163015635e-01 -1.163015635e-01 5.64 -1.104152119e-01 -1.104152119e-01 5.66 -1.047251726e-01 -1.047251726e-01 5.68 -9.923103196e-02 -9.923103196e-02 5.70 -9.393198826e-02 -9.393198826e-02 5.72 -8.882686318e-02 -8.882686318e-02 5.74 -8.391411530e-02 -8.391411530e-02 5.76 -7.919185533e-02 -7.919185533e-02 5.78 -7.465786262e-02 -7.465786262e-02 5.80 -7.030960307e-02 -7.030960307e-02 5.82 -6.614424791e-02 -6.614424791e-02 5.84 -6.215869341e-02 -6.215869341e-02 5.86 -5.834958124e-02 -5.834958124e-02 5.88 -5.471331921e-02 -5.471331921e-02 5.90 -5.124610241e-02 -5.124610241e-02 5.92 -4.794393435e-02 -4.794393435e-02 5.94 -4.480264819e-02 -4.480264819e-02 5.96 -4.182833656e-02 -4.182833656e-02 5.98 -3.901110140e-02 -3.901110140e-02 6.00 -3.633919643e-02 -3.633919643e-02