# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2004--Zhou-X-W-Johnson-R-A-Wadley-H-N-G--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr # implementation = 2004--Zhou-X-W--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr--LAMMPS--ipr1 # composition = AlAu2Ti # 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 2024-04-11 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 2.675227941e+02 2.675227941e+02 1.30 2.486507536e+02 2.486507536e+02 1.32 2.311392046e+02 2.311392046e+02 1.34 2.148809424e+02 2.148809424e+02 1.36 1.997775367e+02 1.997775367e+02 1.38 1.857378606e+02 1.857378606e+02 1.40 1.726782357e+02 1.726782357e+02 1.42 1.605227123e+02 1.605227123e+02 1.44 1.492028024e+02 1.492028024e+02 1.46 1.386568322e+02 1.386568322e+02 1.48 1.288290392e+02 1.288290392e+02 1.50 1.196684169e+02 1.196684169e+02 1.52 1.111275991e+02 1.111275991e+02 1.54 1.031621604e+02 1.031621604e+02 1.56 9.573026893e+01 9.573026893e+01 1.58 8.879248189e+01 8.879248189e+01 1.60 8.231176018e+01 8.231176018e+01 1.62 7.625378841e+01 7.625378841e+01 1.64 7.058740096e+01 7.058740096e+01 1.66 6.528477556e+01 6.528477556e+01 1.68 6.032120437e+01 6.032120437e+01 1.70 5.567449288e+01 5.567449288e+01 1.72 5.132422145e+01 5.132422145e+01 1.74 4.725114412e+01 4.725114412e+01 1.76 4.344458298e+01 4.344458298e+01 1.78 3.990418407e+01 3.990418407e+01 1.80 3.661142981e+01 3.661142981e+01 1.82 3.354948833e+01 3.354948833e+01 1.84 3.070224025e+01 3.070224025e+01 1.86 2.805412660e+01 2.805412660e+01 1.88 2.559098245e+01 2.559098245e+01 1.90 2.329997301e+01 2.329997301e+01 1.92 2.116947626e+01 2.116947626e+01 1.94 1.918891984e+01 1.918891984e+01 1.96 1.734859185e+01 1.734859185e+01 1.98 1.563945444e+01 1.563945444e+01 2.00 1.405299184e+01 1.405299184e+01 2.02 1.258110907e+01 1.258110907e+01 2.04 1.121608179e+01 1.121608179e+01 2.06 9.950550967e+00 9.950550967e+00 2.08 8.777549937e+00 8.777549937e+00 2.10 7.690542786e+00 7.690542786e+00 2.12 6.683449261e+00 6.683449261e+00 2.14 5.750643257e+00 5.750643257e+00 2.16 4.886927449e+00 4.886927449e+00 2.18 4.087496763e+00 4.087496763e+00 2.20 3.347902813e+00 3.347902813e+00 2.22 2.664025010e+00 2.664025010e+00 2.24 2.032049514e+00 2.032049514e+00 2.26 1.448453900e+00 1.448453900e+00 2.28 9.099938969e-01 9.099938969e-01 2.30 4.136881970e-01 4.136881970e-01 2.32 -4.320221833e-02 -4.320221833e-02 2.34 -4.631999458e-01 -4.631999458e-01 2.36 -8.486385394e-01 -8.486385394e-01 2.38 -1.201688001e+00 -1.201688001e+00 2.40 -1.524377187e+00 -1.524377187e+00 2.42 -1.818614264e+00 -1.818614264e+00 2.44 -2.086205823e+00 -2.086205823e+00 2.46 -2.328874162e+00 -2.328874162e+00 2.48 -2.548270676e+00 -2.548270676e+00 2.50 -2.745983992e+00 -2.745983992e+00 2.52 -2.923543042e+00 -2.923543042e+00 2.54 -3.082417292e+00 -3.082417292e+00 2.56 -3.224016989e+00 -3.224016989e+00 2.58 -3.349694617e+00 -3.349694617e+00 2.60 -3.460745568e+00 -3.460745568e+00 2.62 -3.558404067e+00 -3.558404067e+00 2.64 -3.643860084e+00 -3.643860084e+00 2.66 -3.718208702e+00 -3.718208702e+00 2.68 -3.782361687e+00 -3.782361687e+00 2.70 -3.837131453e+00 -3.837131453e+00 2.72 -3.883231295e+00 -3.883231295e+00 2.74 -3.921282937e+00 -3.921282937e+00 2.76 -3.951830240e+00 -3.951830240e+00 2.78 -3.975397215e+00 -3.975397215e+00 2.80 -3.992521723e+00 -3.992521723e+00 2.82 -4.003994676e+00 -4.003994676e+00 2.84 -4.010109052e+00 -4.010109052e+00 2.86 -4.010774373e+00 -4.010774373e+00 2.88 -4.005973901e+00 -4.005973901e+00 2.90 -3.995752331e+00 -3.995752331e+00 2.92 -3.980207583e+00 -3.980207583e+00 2.94 -3.959486519e+00 -3.959486519e+00 2.96 -3.933782278e+00 -3.933782278e+00 2.98 -3.903335932e+00 -3.903335932e+00 3.00 -3.868453443e+00 -3.868453443e+00 3.02 -3.829493966e+00 -3.829493966e+00 3.04 -3.786863742e+00 -3.786863742e+00 3.06 -3.741004467e+00 -3.741004467e+00 3.08 -3.692374340e+00 -3.692374340e+00 3.10 -3.641425244e+00 -3.641425244e+00 3.12 -3.588579995e+00 -3.588579995e+00 3.14 -3.534214588e+00 -3.534214588e+00 3.16 -3.478647676e+00 -3.478647676e+00 3.18 -3.422138600e+00 -3.422138600e+00 3.20 -3.364891851e+00 -3.364891851e+00 3.22 -3.307065704e+00 -3.307065704e+00 3.24 -3.248782424e+00 -3.248782424e+00 3.26 -3.190138090e+00 -3.190138090e+00 3.28 -3.131210948e+00 -3.131210948e+00 3.30 -3.072067892e+00 -3.072067892e+00 3.32 -3.012769184e+00 -3.012769184e+00 3.34 -2.953371743e+00 -2.953371743e+00 3.36 -2.893931409e+00 -2.893931409e+00 3.38 -2.834504543e+00 -2.834504543e+00 3.40 -2.775149202e+00 -2.775149202e+00 3.42 -2.715926165e+00 -2.715926165e+00 3.44 -2.656899656e+00 -2.656899656e+00 3.46 -2.598138060e+00 -2.598138060e+00 3.48 -2.539714285e+00 -2.539714285e+00 3.50 -2.481705685e+00 -2.481705685e+00 3.52 -2.424193307e+00 -2.424193307e+00 3.54 -2.367260268e+00 -2.367260268e+00 3.56 -2.310989229e+00 -2.310989229e+00 3.58 -2.255459149e+00 -2.255459149e+00 3.60 -2.200741762e+00 -2.200741762e+00 3.62 -2.146898368e+00 -2.146898368e+00 3.64 -2.093977493e+00 -2.093977493e+00 3.66 -2.042013772e+00 -2.042013772e+00 3.68 -1.991028097e+00 -1.991028097e+00 3.70 -1.941028815e+00 -1.941028815e+00 3.72 -1.892013565e+00 -1.892013565e+00 3.74 -1.843971394e+00 -1.843971394e+00 3.76 -1.796884812e+00 -1.796884812e+00 3.78 -1.750731614e+00 -1.750731614e+00 3.80 -1.705486405e+00 -1.705486405e+00 3.82 -1.661121808e+00 -1.661121808e+00 3.84 -1.617609423e+00 -1.617609423e+00 3.86 -1.574920556e+00 -1.574920556e+00 3.88 -1.533026777e+00 -1.533026777e+00 3.90 -1.491900325e+00 -1.491900325e+00 3.92 -1.451514351e+00 -1.451514351e+00 3.94 -1.411843179e+00 -1.411843179e+00 3.96 -1.372862187e+00 -1.372862187e+00 3.98 -1.334547904e+00 -1.334547904e+00 4.00 -1.296877914e+00 -1.296877914e+00 4.02 -1.259830804e+00 -1.259830804e+00 4.04 -1.223386180e+00 -1.223386180e+00 4.06 -1.187524789e+00 -1.187524789e+00 4.08 -1.152228829e+00 -1.152228829e+00 4.10 -1.117482377e+00 -1.117482377e+00 4.12 -1.083272404e+00 -1.083272404e+00 4.14 -1.049589256e+00 -1.049589256e+00 4.16 -1.016428050e+00 -1.016428050e+00 4.18 -9.837897336e-01 -9.837897336e-01 4.20 -9.516821395e-01 -9.516821395e-01 4.22 -9.201208003e-01 -9.201208003e-01 4.24 -8.891293174e-01 -8.891293174e-01 4.26 -8.587391193e-01 -8.587391193e-01 4.28 -8.289884759e-01 -8.289884759e-01 4.30 -7.999207260e-01 -7.999207260e-01 4.32 -7.715817849e-01 -7.715817849e-01 4.34 -7.440171234e-01 -7.440171234e-01 4.36 -7.172685113e-01 -7.172685113e-01 4.38 -6.913708767e-01 -6.913708767e-01 4.40 -6.663496301e-01 -6.663496301e-01 4.42 -6.422187317e-01 -6.422187317e-01 4.44 -6.189796653e-01 -6.189796653e-01 4.46 -5.966213463e-01 -5.966213463e-01 4.48 -5.751208637e-01 -5.751208637e-01 4.50 -5.544448708e-01 -5.544448708e-01 4.52 -5.345513897e-01 -5.345513897e-01 4.54 -5.153918033e-01 -5.153918033e-01 4.56 -4.969128398e-01 -4.969128398e-01 4.58 -4.790584094e-01 -4.790584094e-01 4.60 -4.617712154e-01 -4.617712154e-01 4.62 -4.449941090e-01 -4.449941090e-01 4.64 -4.286712035e-01 -4.286712035e-01 4.66 -4.127487861e-01 -4.127487861e-01 4.68 -3.971760827e-01 -3.971760827e-01 4.70 -3.819059323e-01 -3.819059323e-01 4.72 -3.668954248e-01 -3.668954248e-01 4.74 -3.521065427e-01 -3.521065427e-01 4.76 -3.375068326e-01 -3.375068326e-01 4.78 -3.230701142e-01 -3.230701142e-01 4.80 -3.087771633e-01 -3.087771633e-01 4.82 -2.946166234e-01 -2.946166234e-01 4.84 -2.805853355e-01 -2.805853355e-01 4.86 -2.666890386e-01 -2.666890386e-01 4.88 -2.529425509e-01 -2.529425509e-01 4.90 -2.393696693e-01 -2.393696693e-01 4.92 -2.260026447e-01 -2.260026447e-01 4.94 -2.128811799e-01 -2.128811799e-01 4.96 -2.000509323e-01 -2.000509323e-01 4.98 -1.875615629e-01 -1.875615629e-01 5.00 -1.754644263e-01 -1.754644263e-01 5.02 -1.638100554e-01 -1.638100554e-01 5.04 -1.526456265e-01 -1.526456265e-01 5.06 -1.420126133e-01 -1.420126133e-01 5.08 -1.319448166e-01 -1.319448166e-01 5.10 -1.224669235e-01 -1.224669235e-01 5.12 -1.135936901e-01 -1.135936901e-01 5.14 -1.053297549e-01 -1.053297549e-01 5.16 -9.767004735e-02 -9.767004735e-02 5.18 -9.060068152e-02 -9.060068152e-02 5.20 -8.410020322e-02 -8.410020322e-02 5.22 -7.814086682e-02 -7.814086682e-02 5.24 -7.269066249e-02 -7.269066249e-02 5.26 -6.771449367e-02 -6.771449367e-02 5.28 -6.317541390e-02 -6.317541390e-02 5.30 -5.903628562e-02 -5.903628562e-02 5.32 -5.526030386e-02 -5.526030386e-02 5.34 -5.181176258e-02 -5.181176258e-02 5.36 -4.865663606e-02 -4.865663606e-02 5.38 -4.576296866e-02 -4.576296866e-02 5.40 -4.310110668e-02 -4.310110668e-02 5.42 -4.064380604e-02 -4.064380604e-02 5.44 -3.836624736e-02 -3.836624736e-02 5.46 -3.624598621e-02 -3.624598621e-02 5.48 -3.426286199e-02 -3.426286199e-02 5.50 -3.239888404e-02 -3.239888404e-02 5.52 -3.063810981e-02 -3.063810981e-02 5.54 -2.896652519e-02 -2.896652519e-02 5.56 -2.737193454e-02 -2.737193454e-02 5.58 -2.584386362e-02 -2.584386362e-02 5.60 -2.437347629e-02 -2.437347629e-02 5.62 -2.295350404e-02 -2.295350404e-02 5.64 -2.157818338e-02 -2.157818338e-02 5.66 -2.024319540e-02 -2.024319540e-02 5.68 -1.894559992e-02 -1.894559992e-02 5.70 -1.768375614e-02 -1.768375614e-02 5.72 -1.645722199e-02 -1.645722199e-02 5.74 -1.526662585e-02 -1.526662585e-02 5.76 -1.411350694e-02 -1.411350694e-02 5.78 -1.300005040e-02 -1.300005040e-02 5.80 -1.192888139e-02 -1.192888139e-02 5.82 -1.090310255e-02 -1.090310255e-02 5.84 -9.925840167e-03 -9.925840167e-03 5.86 -9.000003171e-03 -9.000003171e-03 5.88 -8.128077214e-03 -8.128077214e-03 5.90 -7.311957830e-03 -7.311957830e-03 5.92 -6.552832504e-03 -6.552832504e-03 5.94 -5.851116411e-03 -5.851116411e-03 5.96 -5.206441222e-03 -5.206441222e-03 5.98 -4.617691562e-03 -4.617691562e-03 6.00 -4.083080091e-03 -4.083080091e-03