# 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 = IdNaRb2 # 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 nan nan 1.32 nan nan 1.34 nan nan 1.36 nan nan 1.38 nan nan 1.40 4.019737380e+06 4.019737380e+06 1.42 3.243662981e+06 3.243662981e+06 1.44 2.625150165e+06 2.625150165e+06 1.46 2.130670517e+06 2.130670517e+06 1.48 1.734151344e+06 1.734151344e+06 1.50 1.415247355e+06 1.415247355e+06 1.52 1.158030372e+06 1.158030372e+06 1.54 9.499884336e+05 9.499884336e+05 1.56 7.812631046e+05 7.812631046e+05 1.58 6.440622388e+05 6.440622388e+05 1.60 5.322085151e+05 5.322085151e+05 1.62 4.407905742e+05 4.407905742e+05 1.64 3.658921274e+05 3.658921274e+05 1.66 3.043820010e+05 3.043820010e+05 1.68 2.537498514e+05 2.537498514e+05 1.70 2.119774839e+05 2.119774839e+05 1.72 1.774385453e+05 1.774385453e+05 1.74 1.488190972e+05 1.488190972e+05 1.76 1.250547787e+05 1.250547787e+05 1.78 1.052814885e+05 1.052814885e+05 1.80 8.879607363e+04 8.879607363e+04 1.82 7.502503824e+04 7.502503824e+04 1.84 6.349949719e+04 6.349949719e+04 1.86 5.383536197e+04 5.383536197e+04 1.88 4.571726918e+04 4.571726918e+04 1.90 3.888582774e+04 3.888582774e+04 1.92 3.312710045e+04 3.312710045e+04 1.94 2.826441253e+04 2.826441253e+04 1.96 2.415154617e+04 2.415154617e+04 1.98 2.066725028e+04 2.066725028e+04 2.00 1.771081824e+04 1.771081824e+04 2.02 1.519837515e+04 1.519837515e+04 2.04 1.306001733e+04 1.306001733e+04 2.06 1.123735759e+04 1.123735759e+04 2.08 9.681542699e+03 9.681542699e+03 2.10 8.351631635e+03 8.351631635e+03 2.12 7.213259309e+03 7.213259309e+03 2.14 6.237513067e+03 6.237513067e+03 2.16 5.400055232e+03 5.400055232e+03 2.18 4.680356444e+03 4.680356444e+03 2.20 4.061075820e+03 4.061075820e+03 2.22 3.527543130e+03 3.527543130e+03 2.24 3.067334686e+03 3.067334686e+03 2.26 2.669904443e+03 2.669904443e+03 2.28 2.326282927e+03 2.326282927e+03 2.30 2.028849829e+03 2.028849829e+03 2.32 1.771108061e+03 1.771108061e+03 2.34 1.547518853e+03 1.547518853e+03 2.36 1.353350568e+03 1.353350568e+03 2.38 1.184556445e+03 1.184556445e+03 2.40 1.037671417e+03 1.037671417e+03 2.42 9.097296054e+02 9.097296054e+02 2.44 7.981752125e+02 7.981752125e+02 2.46 7.008166542e+02 7.008166542e+02 2.48 6.157687420e+02 6.157687420e+02 2.50 5.414078209e+02 5.414078209e+02 2.52 4.763333889e+02 4.763333889e+02 2.54 4.193378783e+02 4.193378783e+02 2.56 3.693753407e+02 3.693753407e+02 2.58 3.255419902e+02 3.255419902e+02 2.60 2.870550448e+02 2.870550448e+02 2.62 2.532367665e+02 2.532367665e+02 2.64 2.234995026e+02 2.234995026e+02 2.66 1.973307350e+02 1.973307350e+02 2.68 1.742859414e+02 1.742859414e+02 2.70 1.539782742e+02 1.539782742e+02 2.72 1.360707613e+02 1.360707613e+02 2.74 1.202695859e+02 1.202695859e+02 2.76 1.063180497e+02 1.063180497e+02 2.78 9.399266319e+01 9.399266319e+01 2.80 8.309760432e+01 8.309760432e+01 2.82 7.346132185e+01 7.346132185e+01 2.84 6.493411546e+01 6.493411546e+01 2.86 5.738431671e+01 5.738431671e+01 2.88 5.069718691e+01 5.069718691e+01 2.90 4.477137973e+01 4.477137973e+01 2.92 3.951885947e+01 3.951885947e+01 2.94 3.486027756e+01 3.486027756e+01 2.96 3.072691987e+01 3.072691987e+01 2.98 2.705829668e+01 2.705829668e+01 3.00 2.380112180e+01 2.380112180e+01 3.02 2.090842363e+01 2.090842363e+01 3.04 1.833877032e+01 1.833877032e+01 3.06 1.605559386e+01 1.605559386e+01 3.08 1.402660123e+01 1.402660123e+01 3.10 1.222326171e+01 1.222326171e+01 3.12 1.062033680e+01 1.062033680e+01 3.14 9.195516777e+00 9.195516777e+00 3.16 7.929043752e+00 7.929043752e+00 3.18 6.803348818e+00 6.803348818e+00 3.20 5.802940425e+00 5.802940425e+00 3.22 4.914197437e+00 4.914197437e+00 3.24 4.124930463e+00 4.124930463e+00 3.26 3.424324983e+00 3.424324983e+00 3.28 2.802781751e+00 2.802781751e+00 3.30 2.251774383e+00 2.251774383e+00 3.32 1.763896213e+00 1.763896213e+00 3.34 1.332163206e+00 1.332163206e+00 3.36 9.506415764e-01 9.506415764e-01 3.38 6.139956901e-01 6.139956901e-01 3.40 3.175154106e-01 3.175154106e-01 3.42 5.691068197e-02 5.691068197e-02 3.44 -1.716086348e-01 -1.716086348e-01 3.46 -3.714234381e-01 -3.714234381e-01 3.48 -5.455577242e-01 -5.455577242e-01 3.50 -6.967187929e-01 -6.967187929e-01 3.52 -8.273249120e-01 -8.273249120e-01 3.54 -9.395620920e-01 -9.395620920e-01 3.56 -1.035388717e+00 -1.035388717e+00 3.58 -1.116563309e+00 -1.116563309e+00 3.60 -1.184673683e+00 -1.184673683e+00 3.62 -1.241421167e+00 -1.241421167e+00 3.64 -1.287746178e+00 -1.287746178e+00 3.66 -1.324819687e+00 -1.324819687e+00 3.68 -1.353789291e+00 -1.353789291e+00 3.70 -1.375507886e+00 -1.375507886e+00 3.72 -1.390827675e+00 -1.390827675e+00 3.74 -1.400527055e+00 -1.400527055e+00 3.76 -1.405308662e+00 -1.405308662e+00 3.78 -1.405805369e+00 -1.405805369e+00 3.80 -1.402586223e+00 -1.402586223e+00 3.82 -1.396162064e+00 -1.396162064e+00 3.84 -1.386990553e+00 -1.386990553e+00 3.86 -1.375480718e+00 -1.375480718e+00 3.88 -1.361997074e+00 -1.361997074e+00 3.90 -1.346863394e+00 -1.346863394e+00 3.92 -1.330366169e+00 -1.330366169e+00 3.94 -1.312751628e+00 -1.312751628e+00 3.96 -1.294245858e+00 -1.294245858e+00 3.98 -1.275093332e+00 -1.275093332e+00 4.00 -1.255402809e+00 -1.255402809e+00 4.02 -1.235319673e+00 -1.235319673e+00 4.04 -1.214968086e+00 -1.214968086e+00 4.06 -1.194451793e+00 -1.194451793e+00 4.08 -1.173860866e+00 -1.173860866e+00 4.10 -1.153269064e+00 -1.153269064e+00 4.12 -1.132736620e+00 -1.132736620e+00 4.14 -1.112312253e+00 -1.112312253e+00 4.16 -1.092034703e+00 -1.092034703e+00 4.18 -1.071934132e+00 -1.071934132e+00 4.20 -1.052033404e+00 -1.052033404e+00 4.22 -1.032349231e+00 -1.032349231e+00 4.24 -1.012893208e+00 -1.012893208e+00 4.26 -9.936727246e-01 -9.936727246e-01 4.28 -9.746917607e-01 -9.746917607e-01 4.30 -9.559515864e-01 -9.559515864e-01 4.32 -9.374513542e-01 -9.374513542e-01 4.34 -9.191886047e-01 -9.191886047e-01 4.36 -9.011596873e-01 -9.011596873e-01 4.38 -8.833592401e-01 -8.833592401e-01 4.40 -8.657827822e-01 -8.657827822e-01 4.42 -8.484253463e-01 -8.484253463e-01 4.44 -8.312813592e-01 -8.312813592e-01 4.46 -8.143452179e-01 -8.143452179e-01 4.48 -7.976113893e-01 -7.976113893e-01 4.50 -7.812556362e-01 -7.812556362e-01 4.52 -7.651179887e-01 -7.651179887e-01 4.54 -7.491229184e-01 -7.491229184e-01 4.56 -7.332729067e-01 -7.332729067e-01 4.58 -7.175700017e-01 -7.175700017e-01 4.60 -7.020153757e-01 -7.020153757e-01 4.62 -6.866096285e-01 -6.866096285e-01 4.64 -6.713528950e-01 -6.713528950e-01 4.66 -6.562449416e-01 -6.562449416e-01 4.68 -6.412852537e-01 -6.412852537e-01 4.70 -6.264731168e-01 -6.264731168e-01 4.72 -6.118076901e-01 -6.118076901e-01 4.74 -5.972880742e-01 -5.972880742e-01 4.76 -5.829133721e-01 -5.829133721e-01 4.78 -5.686827441e-01 -5.686827441e-01 4.80 -5.545954572e-01 -5.545954572e-01 4.82 -5.406509286e-01 -5.406509286e-01 4.84 -5.268487635e-01 -5.268487635e-01 4.86 -5.132845823e-01 -5.132845823e-01 4.88 -4.998914263e-01 -4.998914263e-01 4.90 -4.866246522e-01 -4.866246522e-01 4.92 -4.734865820e-01 -4.734865820e-01 4.94 -4.604796854e-01 -4.604796854e-01 4.96 -4.476060040e-01 -4.476060040e-01 4.98 -4.348672077e-01 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