# 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 = Br2NaRb # 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 4.283618265e+06 4.283618265e+06 1.32 nan nan 1.34 nan nan 1.36 2.184020358e+06 2.184020358e+06 1.38 1.756094597e+06 1.756094597e+06 1.40 1.416358847e+06 1.416358847e+06 1.42 1.145760219e+06 1.145760219e+06 1.44 9.295458339e+05 9.295458339e+05 1.46 7.562544603e+05 7.562544603e+05 1.48 6.169503567e+05 6.169503567e+05 1.50 5.046422102e+05 5.046422102e+05 1.52 4.138430996e+05 4.138430996e+05 1.54 3.402320026e+05 3.402320026e+05 1.56 2.803960789e+05 2.803960789e+05 1.58 2.316310927e+05 2.316310927e+05 1.60 1.917879620e+05 1.917879620e+05 1.62 1.591543543e+05 1.591543543e+05 1.64 1.323617962e+05 1.323617962e+05 1.66 1.103131561e+05 1.103131561e+05 1.68 9.212717809e+04 9.212717809e+04 1.70 7.709401234e+04 7.709401234e+04 1.72 6.464018940e+04 6.464018940e+04 1.74 5.430136778e+04 5.430136778e+04 1.76 4.570072899e+04 4.570072899e+04 1.78 3.853183034e+04 3.853183034e+04 1.80 3.254458464e+04 3.254458464e+04 1.82 2.753468684e+04 2.753468684e+04 1.84 2.333485999e+04 2.333485999e+04 1.86 1.980768368e+04 1.980768368e+04 1.88 1.684023475e+04 1.684023475e+04 1.90 1.433932064e+04 1.433932064e+04 1.92 1.222804626e+04 1.222804626e+04 1.94 1.044277810e+04 1.044277810e+04 1.96 8.930768323e+03 8.930768323e+03 1.98 7.648217220e+03 7.648217220e+03 2.00 6.558603458e+03 6.558603458e+03 2.02 5.631520389e+03 5.631520389e+03 2.04 4.841579280e+03 4.841579280e+03 2.06 4.167534535e+03 4.167534535e+03 2.08 3.591584008e+03 3.591584008e+03 2.10 3.098802405e+03 3.098802405e+03 2.12 2.676632277e+03 2.676632277e+03 2.14 2.314471039e+03 2.314471039e+03 2.16 2.003395040e+03 2.003395040e+03 2.18 1.735866212e+03 1.735866212e+03 2.20 1.505512271e+03 1.505512271e+03 2.22 1.306935267e+03 1.306935267e+03 2.24 1.135556016e+03 1.135556016e+03 2.26 9.874930025e+02 9.874930025e+02 2.28 8.594346108e+02 8.594346108e+02 2.30 7.485522646e+02 7.485522646e+02 2.32 6.524431291e+02 6.524431291e+02 2.34 5.690551688e+02 5.690551688e+02 2.36 4.966342101e+02 4.966342101e+02 2.38 4.336858457e+02 4.336858457e+02 2.40 3.789127972e+02 3.789127972e+02 2.42 3.312104137e+02 3.312104137e+02 2.44 2.896295114e+02 2.896295114e+02 2.46 2.533563008e+02 2.533563008e+02 2.48 2.216884774e+02 2.216884774e+02 2.50 1.940175574e+02 1.940175574e+02 2.52 1.698209850e+02 1.698209850e+02 2.54 1.486473522e+02 1.486473522e+02 2.56 1.301062568e+02 1.301062568e+02 2.58 1.138599794e+02 1.138599794e+02 2.60 9.961562367e+01 9.961562367e+01 2.62 8.711930107e+01 8.711930107e+01 2.64 7.615067240e+01 7.615067240e+01 2.66 6.651806429e+01 6.651806429e+01 2.68 5.805400958e+01 5.805400958e+01 2.70 5.061547754e+01 5.061547754e+01 2.72 4.407443529e+01 4.407443529e+01 2.74 3.832414748e+01 3.832414748e+01 2.76 3.326458460e+01 3.326458460e+01 2.78 2.881154841e+01 2.881154841e+01 2.80 2.489155014e+01 2.489155014e+01 2.82 2.144031108e+01 2.144031108e+01 2.84 1.840161472e+01 1.840161472e+01 2.86 1.572616894e+01 1.572616894e+01 2.88 1.337075255e+01 1.337075255e+01 2.90 1.129739161e+01 1.129739161e+01 2.92 9.472774606e+00 9.472774606e+00 2.94 7.867633650e+00 7.867633650e+00 2.96 6.456238469e+00 6.456238469e+00 2.98 5.215905089e+00 5.215905089e+00 3.00 4.126691552e+00 4.126691552e+00 3.02 3.171296565e+00 3.171296565e+00 3.04 2.334132736e+00 2.334132736e+00 3.06 1.601534133e+00 1.601534133e+00 3.08 9.614856987e-01 9.614856987e-01 3.10 4.036626421e-01 4.036626421e-01 3.12 -8.111183544e-02 -8.111183544e-02 3.14 -5.017432264e-01 -5.017432264e-01 3.16 -8.654897266e-01 -8.654897266e-01 3.18 -1.178822384e+00 -1.178822384e+00 3.20 -1.447453298e+00 -1.447453298e+00 3.22 -1.676086771e+00 -1.676086771e+00 3.24 -1.869577103e+00 -1.869577103e+00 3.26 -2.031941871e+00 -2.031941871e+00 3.28 -2.166716170e+00 -2.166716170e+00 3.30 -2.277045026e+00 -2.277045026e+00 3.32 -2.365729402e+00 -2.365729402e+00 3.34 -2.435275168e+00 -2.435275168e+00 3.36 -2.487914585e+00 -2.487914585e+00 3.38 -2.525608404e+00 -2.525608404e+00 3.40 -2.550153371e+00 -2.550153371e+00 3.42 -2.563143134e+00 -2.563143134e+00 3.44 -2.566063504e+00 -2.566063504e+00 3.46 -2.560294720e+00 -2.560294720e+00 3.48 -2.546793572e+00 -2.546793572e+00 3.50 -2.526560909e+00 -2.526560909e+00 3.52 -2.500526061e+00 -2.500526061e+00 3.54 -2.469523908e+00 -2.469523908e+00 3.56 -2.434298739e+00 -2.434298739e+00 3.58 -2.395515344e+00 -2.395515344e+00 3.60 -2.353766788e+00 -2.353766788e+00 3.62 -2.309580211e+00 -2.309580211e+00 3.64 -2.263424403e+00 -2.263424403e+00 3.66 -2.215714779e+00 -2.215714779e+00 3.68 -2.166818403e+00 -2.166818403e+00 3.70 -2.116982746e+00 -2.116982746e+00 3.72 -2.066532058e+00 -2.066532058e+00 3.74 -2.015769847e+00 -2.015769847e+00 3.76 -1.964908673e+00 -1.964908673e+00 3.78 -1.914132356e+00 -1.914132356e+00 3.80 -1.863598898e+00 -1.863598898e+00 3.82 -1.813443186e+00 -1.813443186e+00 3.84 -1.763779471e+00 -1.763779471e+00 3.86 -1.714703655e+00 -1.714703655e+00 3.88 -1.666294575e+00 -1.666294575e+00 3.90 -1.618611059e+00 -1.618611059e+00 3.92 -1.571714407e+00 -1.571714407e+00 3.94 -1.525646337e+00 -1.525646337e+00 3.96 -1.480450172e+00 -1.480450172e+00 3.98 -1.436184794e+00 -1.436184794e+00 4.00 -1.392808866e+00 -1.392808866e+00 4.02 -1.350334776e+00 -1.350334776e+00 4.04 -1.308769492e+00 -1.308769492e+00 4.06 -1.268115383e+00 -1.268115383e+00 4.08 -1.228370931e+00 -1.228370931e+00 4.10 -1.189531363e+00 -1.189531363e+00 4.12 -1.151589190e+00 -1.151589190e+00 4.14 -1.114534680e+00 -1.114534680e+00 4.16 -1.078356260e+00 -1.078356260e+00 4.18 -1.043040861e+00 -1.043040861e+00 4.20 -1.008574224e+00 -1.008574224e+00 4.22 -9.750860059e-01 -9.750860059e-01 4.24 -9.424237489e-01 -9.424237489e-01 4.26 -9.105271346e-01 -9.105271346e-01 4.28 -8.793857811e-01 -8.793857811e-01 4.30 -8.489881206e-01 -8.489881206e-01 4.32 -8.193216458e-01 -8.193216458e-01 4.34 -7.903731344e-01 -7.903731344e-01 4.36 -7.621288548e-01 -7.621288548e-01 4.38 -7.345747529e-01 -7.345747529e-01 4.40 -7.076966216e-01 -7.076966216e-01 4.42 -6.814802540e-01 -6.814802540e-01 4.44 -6.559115804e-01 -6.559115804e-01 4.46 -6.309767907e-01 -6.309767907e-01 4.48 -6.066624419e-01 -6.066624419e-01 4.50 -5.830027776e-01 -5.830027776e-01 4.52 -5.599453995e-01 -5.599453995e-01 4.54 -5.374600095e-01 -5.374600095e-01 4.56 -5.155366944e-01 -5.155366944e-01 4.58 -4.941671371e-01 -4.941671371e-01 4.60 -4.733429280e-01 -4.733429280e-01 4.62 -4.530561943e-01 -4.530561943e-01 4.64 -4.332996355e-01 -4.332996355e-01 4.66 -4.140665360e-01 -4.140665360e-01 4.68 -3.953507647e-01 -3.953507647e-01 4.70 -3.771467623e-01 -3.771467623e-01 4.72 -3.594495160e-01 -3.594495160e-01 4.74 -3.422545240e-01 -3.422545240e-01 4.76 -3.255564403e-01 -3.255564403e-01 4.78 -3.093510116e-01 -3.093510116e-01 4.80 -2.936373068e-01 -2.936373068e-01 4.82 -2.784122880e-01 -2.784122880e-01 4.84 -2.636731264e-01 -2.636731264e-01 4.86 -2.494122631e-01 -2.494122631e-01 4.88 -2.356300397e-01 -2.356300397e-01 4.90 -2.223267188e-01 -2.223267188e-01 4.92 -2.094993977e-01 -2.094993977e-01 4.94 -1.971449986e-01 -1.971449986e-01 4.96 -1.852597593e-01 -1.852597593e-01 4.98 -1.738403956e-01 -1.738403956e-01 5.00 -1.628829965e-01 -1.628829965e-01 5.02 -1.523830763e-01 -1.523830763e-01 5.04 -1.423356533e-01 -1.423356533e-01 5.06 -1.327352069e-01 -1.327352069e-01 5.08 -1.235756435e-01 -1.235756435e-01 5.10 -1.148502713e-01 -1.148502713e-01 5.12 -1.065517835e-01 -1.065517835e-01 5.14 -9.867225223e-02 -9.867225223e-02 5.16 -9.120311296e-02 -9.120311296e-02 5.18 -8.440926250e-02 -8.440926250e-02 5.20 -7.802223171e-02 -7.802223171e-02 5.22 -7.198374570e-02 -7.198374570e-02 5.24 -6.628594853e-02 -6.628594853e-02 5.26 -6.092027404e-02 -6.092027404e-02 5.28 -5.587750506e-02 -5.587750506e-02 5.30 -5.114783728e-02 -5.114783728e-02 5.32 -4.672094694e-02 -4.672094694e-02 5.34 -4.258606115e-02 -4.258606115e-02 5.36 -3.873203008e-02 -3.873203008e-02 5.38 -3.514739997e-02 -3.514739997e-02 5.40 -3.182048597e-02 -3.182048597e-02 5.42 -2.873944415e-02 -2.873944415e-02 5.44 -2.589234162e-02 -2.589234162e-02 5.46 -2.326722422e-02 -2.326722422e-02 5.48 -2.085218109e-02 -2.085218109e-02 5.50 -1.863540542e-02 -1.863540542e-02 5.52 -1.660525111e-02 -1.660525111e-02 5.54 -1.475028477e-02 -1.475028477e-02 5.56 -1.305933284e-02 -1.305933284e-02 5.58 -1.152152368e-02 -1.152152368e-02 5.60 -1.012632435e-02 -1.012632435e-02 5.62 -8.863572220e-03 -8.863572220e-03 5.64 -7.723501307e-03 -7.723501307e-03 5.66 -6.696763547e-03 -6.696763547e-03 5.68 -5.774445088e-03 -5.774445088e-03 5.70 -4.948077881e-03 -4.948077881e-03 5.72 -4.209646809e-03 -4.209646809e-03 5.74 -3.551592669e-03 -3.551592669e-03 5.76 -2.966811327e-03 -2.966811327e-03 5.78 -2.448649419e-03 -2.448649419e-03 5.80 -1.990896940e-03 -1.990896940e-03 5.82 -1.587777111e-03 -1.587777111e-03 5.84 -1.233933883e-03 -1.233933883e-03 5.86 -9.244174556e-04 -9.244174556e-04 5.88 -6.546681478e-04 -6.546681478e-04 5.90 -4.204989690e-04 -4.204989690e-04 5.92 -2.180772049e-04 -2.180772049e-04 5.94 -4.390531313e-05 -4.390531313e-05 5.96 4.386136334e-05 4.386136334e-05 5.98 6.245763715e-05 6.245763715e-05 6.00 5.731358418e-05 5.731358418e-05