# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Starikov-S-V-Lopanitsyna-N-Y-Smirnova-D-E-Makarov-S-V--Si-Au # implementation = 2018--Starikov-S-V--Si-Au--LAMMPS--ipr1 # composition = AuSi # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan 0.84 nan nan nan nan 2.395997412e+02 2.395997412e+02 nan nan 0.86 nan nan nan nan 2.177057229e+02 2.177057229e+02 nan nan 0.88 nan nan nan nan 1.981739857e+02 1.981739857e+02 nan nan 0.90 nan nan nan nan 1.807877181e+02 1.807877181e+02 nan nan 0.92 nan nan nan nan 1.650468369e+02 1.650468369e+02 nan nan 0.94 2.553880290e+02 2.553880290e+02 nan nan 1.509173158e+02 1.509173158e+02 nan nan 0.96 2.330747989e+02 2.330747989e+02 nan nan 1.379461267e+02 1.379461267e+02 nan nan 0.98 2.129448886e+02 2.129448886e+02 nan nan 1.260228052e+02 1.260228052e+02 nan nan 1.00 1.948362366e+02 1.948362366e+02 nan nan 1.150902246e+02 1.150902246e+02 nan nan 1.02 1.783927708e+02 1.783927708e+02 nan nan 1.051099556e+02 1.051099556e+02 nan nan 1.04 1.636347432e+02 1.636347432e+02 nan nan 9.599288571e+01 9.599288571e+01 nan nan 1.06 1.501978545e+02 1.501978545e+02 nan nan 8.766266667e+01 8.766266667e+01 nan nan 1.08 1.379396293e+02 1.379396293e+02 2.006227047e+02 2.006227047e+02 7.974286741e+01 7.974286741e+01 2.177866287e+02 2.177866287e+02 1.10 1.267633988e+02 1.267633988e+02 1.843251094e+02 1.843251094e+02 7.271791574e+01 7.271791574e+01 2.001715197e+02 2.001715197e+02 1.12 1.165719690e+02 1.165719690e+02 1.693692638e+02 1.693692638e+02 6.616069998e+01 6.616069998e+01 1.839492796e+02 1.839492796e+02 1.14 1.072467825e+02 1.072467825e+02 1.556320932e+02 1.556320932e+02 6.003115909e+01 6.003115909e+01 1.690436526e+02 1.690436526e+02 1.16 9.871520442e+01 9.871520442e+01 1.429831629e+02 1.429831629e+02 5.429886225e+01 5.429886225e+01 1.553845359e+02 1.553845359e+02 1.18 9.094131190e+01 9.094131190e+01 1.312962988e+02 1.312962988e+02 4.894268898e+01 4.894268898e+01 1.429259899e+02 1.429259899e+02 1.20 8.383415507e+01 8.383415507e+01 1.205318592e+02 1.205318592e+02 4.396996654e+01 4.396996654e+01 1.314751291e+02 1.314751291e+02 1.22 7.731407738e+01 7.731407738e+01 1.106493133e+02 1.106493133e+02 3.939319942e+01 3.939319942e+01 1.211345417e+02 1.211345417e+02 1.24 7.108622761e+01 7.108622761e+01 1.015829013e+02 1.015829013e+02 3.520555045e+01 3.520555045e+01 1.116741231e+02 1.116741231e+02 1.26 6.541550051e+01 6.541550051e+01 9.331410244e+01 9.331410244e+01 3.140811697e+01 3.140811697e+01 1.030099930e+02 1.030099930e+02 1.28 6.016099137e+01 6.016099137e+01 8.580314979e+01 8.580314979e+01 2.799439071e+01 2.799439071e+01 9.508817339e+01 9.508817339e+01 1.30 5.521287853e+01 5.521287853e+01 7.898399997e+01 7.898399997e+01 2.494700095e+01 2.494700095e+01 8.778170061e+01 8.778170061e+01 1.32 5.053671164e+01 5.053671164e+01 7.278468919e+01 7.278468919e+01 2.223484954e+01 2.223484954e+01 8.110306934e+01 8.110306934e+01 1.34 4.610015124e+01 4.610015124e+01 6.716589222e+01 6.716589222e+01 1.983561155e+01 1.983561155e+01 7.491934889e+01 7.491934889e+01 1.36 4.188812197e+01 4.188812197e+01 6.206817692e+01 6.206817692e+01 1.771929513e+01 1.771929513e+01 6.920151047e+01 6.920151047e+01 1.38 3.791746464e+01 3.791746464e+01 5.741973038e+01 5.741973038e+01 1.584690188e+01 1.584690188e+01 6.390655937e+01 6.390655937e+01 1.40 3.420243651e+01 3.420243651e+01 5.314881216e+01 5.314881216e+01 1.417369930e+01 1.417369930e+01 5.904603824e+01 5.904603824e+01 1.42 3.075852567e+01 3.075852567e+01 4.922710659e+01 4.922710659e+01 1.267674675e+01 1.267674675e+01 5.459012211e+01 5.459012211e+01 1.44 2.759632882e+01 2.759632882e+01 4.562800145e+01 4.562800145e+01 1.133646701e+01 1.133646701e+01 5.050144969e+01 5.050144969e+01 1.46 2.471794043e+01 2.471794043e+01 4.231997958e+01 4.231997958e+01 1.014403178e+01 1.014403178e+01 4.673856883e+01 4.673856883e+01 1.48 2.210111947e+01 2.210111947e+01 3.926602779e+01 3.926602779e+01 9.084898446e+00 9.084898446e+00 4.328060372e+01 4.328060372e+01 1.50 1.971958464e+01 1.971958464e+01 3.643237027e+01 3.643237027e+01 8.138637368e+00 8.138637368e+00 4.009878247e+01 4.009878247e+01 1.52 1.754920679e+01 1.754920679e+01 3.362986530e+01 3.362986530e+01 7.290713564e+00 7.290713564e+00 3.717410378e+01 3.717410378e+01 1.54 1.558531455e+01 1.558531455e+01 3.117475690e+01 3.117475690e+01 6.533953647e+00 6.533953647e+00 3.447104930e+01 3.447104930e+01 1.56 1.381368177e+01 1.381368177e+01 2.885236623e+01 2.885236623e+01 5.857046693e+00 5.857046693e+00 3.197528512e+01 3.197528512e+01 1.58 1.222306676e+01 1.222306676e+01 2.665716946e+01 2.665716946e+01 5.254213805e+00 5.254213805e+00 2.969065711e+01 2.969065711e+01 1.60 1.079912041e+01 1.079912041e+01 2.457274898e+01 2.457274898e+01 4.714849151e+00 4.714849151e+00 2.759493602e+01 2.759493602e+01 1.62 9.522965807e+00 9.522965807e+00 2.258211760e+01 2.258211760e+01 4.227638311e+00 4.227638311e+00 2.566862039e+01 2.566862039e+01 1.64 8.375203829e+00 8.375203829e+00 2.067728670e+01 2.067728670e+01 3.782416406e+00 3.782416406e+00 2.389122881e+01 2.389122881e+01 1.66 7.335779811e+00 7.335779811e+00 1.886318578e+01 1.886318578e+01 3.374238057e+00 3.374238057e+00 2.224177858e+01 2.224177858e+01 1.68 6.396226425e+00 6.396226425e+00 1.714455814e+01 1.714455814e+01 2.999225312e+00 2.999225312e+00 2.072806005e+01 2.072806005e+01 1.70 5.549546732e+00 5.549546732e+00 1.552394196e+01 1.552394196e+01 2.651958736e+00 2.651958736e+00 1.919160943e+01 1.919160943e+01 1.72 4.785320929e+00 4.785320929e+00 1.400934038e+01 1.400934038e+01 2.332781859e+00 2.332781859e+00 1.785425572e+01 1.785425572e+01 1.74 4.099985855e+00 4.099985855e+00 1.260421599e+01 1.260421599e+01 2.041756961e+00 2.041756961e+00 1.656730548e+01 1.656730548e+01 1.76 3.377807089e+00 3.377807089e+00 1.115319283e+01 1.115319283e+01 1.699428941e+00 1.699428941e+00 1.517993230e+01 1.517993230e+01 1.78 2.803697710e+00 2.803697710e+00 9.902882055e+00 9.902882055e+00 1.427506509e+00 1.427506509e+00 1.395088582e+01 1.395088582e+01 1.80 2.260090012e+00 2.260090012e+00 8.693735163e+00 8.693735163e+00 1.146336821e+00 1.146336821e+00 1.272063475e+01 1.272063475e+01 1.82 1.744075524e+00 1.744075524e+00 7.524903537e+00 7.524903537e+00 8.546505398e-01 8.546505398e-01 1.148826977e+01 1.148826977e+01 1.84 1.251324178e+00 1.251324178e+00 6.406705706e+00 6.406705706e+00 5.591593528e-01 5.591593528e-01 1.026207430e+01 1.026207430e+01 1.86 7.771820523e-01 7.771820523e-01 5.342494944e+00 5.342494944e+00 2.635354985e-01 2.635354985e-01 9.051162817e+00 9.051162817e+00 1.88 3.193088482e-01 3.193088482e-01 4.331197277e+00 4.331197277e+00 -3.061188842e-02 -3.061188842e-02 7.864075659e+00 7.864075659e+00 1.90 -1.162668371e-01 -1.162668371e-01 3.372489065e+00 3.372489065e+00 -3.215324757e-01 -3.215324757e-01 6.716761494e+00 6.716761494e+00 1.92 -5.279084424e-01 -5.279084424e-01 2.468144963e+00 2.468144963e+00 -6.058315179e-01 -6.058315179e-01 5.617635163e+00 5.617635163e+00 1.94 -9.149516573e-01 -9.149516573e-01 1.619499376e+00 1.619499376e+00 -8.804257662e-01 -8.804257662e-01 4.571842443e+00 4.571842443e+00 1.96 -1.277376842e+00 -1.277376842e+00 8.268925608e-01 8.268925608e-01 -1.143419345e+00 -1.143419345e+00 3.581365971e+00 3.581365971e+00 1.98 -1.611941729e+00 -1.611941729e+00 9.191998355e-02 9.191998355e-02 -1.393036106e+00 -1.393036106e+00 2.650730226e+00 2.650730226e+00 2.00 -1.916973287e+00 -1.916973287e+00 -5.857715075e-01 -5.857715075e-01 -1.628567476e+00 -1.628567476e+00 1.783276356e+00 1.783276356e+00 2.02 -2.194999013e+00 -2.194999013e+00 -1.206976384e+00 -1.206976384e+00 -1.885401632e+00 -1.885401632e+00 9.759533181e-01 9.759533181e-01 2.04 -2.448494893e+00 -2.448494893e+00 -1.772224509e+00 -1.772224509e+00 -2.142369688e+00 -2.142369688e+00 2.335061708e-01 2.335061708e-01 2.06 -2.680187822e+00 -2.680187822e+00 -2.281847449e+00 -2.281847449e+00 -2.379733973e+00 -2.379733973e+00 -4.416164653e-01 -4.416164653e-01 2.08 -2.891375420e+00 -2.891375420e+00 -2.736651249e+00 -2.736651249e+00 -2.596761209e+00 -2.596761209e+00 -1.053038017e+00 -1.053038017e+00 2.10 -3.077711335e+00 -3.077711335e+00 -3.133588922e+00 -3.133588922e+00 -2.806118049e+00 -2.806118049e+00 -1.603251871e+00 -1.603251871e+00 2.12 -3.240183575e+00 -3.240183575e+00 -3.476685144e+00 -3.476685144e+00 -3.036896031e+00 -3.036896031e+00 -2.094259935e+00 -2.094259935e+00 2.14 -3.380383532e+00 -3.380383532e+00 -3.771529438e+00 -3.771529438e+00 -3.258925908e+00 -3.258925908e+00 -2.532391132e+00 -2.532391132e+00 2.16 -3.499852695e+00 -3.499852695e+00 -4.024046449e+00 -4.024046449e+00 -3.452744999e+00 -3.452744999e+00 -2.920354363e+00 -2.920354363e+00 2.18 -3.600194087e+00 -3.600194087e+00 -4.239943376e+00 -4.239943376e+00 -3.614474719e+00 -3.614474719e+00 -3.256328124e+00 -3.256328124e+00 2.20 -3.683405368e+00 -3.683405368e+00 -4.423354453e+00 -4.423354453e+00 -3.750592056e+00 -3.750592056e+00 -3.543777971e+00 -3.543777971e+00 2.22 -3.749975349e+00 -3.749975349e+00 -4.573821702e+00 -4.573821702e+00 -3.865689022e+00 -3.865689022e+00 -3.786739944e+00 -3.786739944e+00 2.24 -3.801730946e+00 -3.801730946e+00 -4.693178600e+00 -4.693178600e+00 -3.961881163e+00 -3.961881163e+00 -3.990085420e+00 -3.990085420e+00 2.26 -3.840839871e+00 -3.840839871e+00 -4.783468657e+00 -4.783468657e+00 -4.039720816e+00 -4.039720816e+00 -4.158857464e+00 -4.158857464e+00 2.28 -3.868961016e+00 -3.868961016e+00 -4.846420950e+00 -4.846420950e+00 -4.099936243e+00 -4.099936243e+00 -4.297434768e+00 -4.297434768e+00 2.30 -3.904196340e+00 -3.904196340e+00 -4.883757754e+00 -4.883757754e+00 -4.143663799e+00 -4.143663799e+00 -4.409368788e+00 -4.409368788e+00 2.32 -3.969237880e+00 -3.969237880e+00 -4.897567817e+00 -4.897567817e+00 -4.173245171e+00 -4.173245171e+00 -4.495121054e+00 -4.495121054e+00 2.34 -4.021433854e+00 -4.021433854e+00 -4.890659484e+00 -4.890659484e+00 -4.191361436e+00 -4.191361436e+00 -4.557942745e+00 -4.557942745e+00 2.36 -4.060616489e+00 -4.060616489e+00 -4.866034251e+00 -4.866034251e+00 -4.200235350e+00 -4.200235350e+00 -4.601808347e+00 -4.601808347e+00 2.38 -4.089439683e+00 -4.089439683e+00 -4.827281199e+00 -4.827281199e+00 -4.201526316e+00 -4.201526316e+00 -4.629150610e+00 -4.629150610e+00 2.40 -4.113427187e+00 -4.113427187e+00 -4.778503623e+00 -4.778503623e+00 -4.196831661e+00 -4.196831661e+00 -4.639346009e+00 -4.639346009e+00 2.42 -4.138042864e+00 -4.138042864e+00 -4.721495151e+00 -4.721495151e+00 -4.187607897e+00 -4.187607897e+00 -4.634098271e+00 -4.634098271e+00 2.44 -4.160527568e+00 -4.160527568e+00 -4.657396567e+00 -4.657396567e+00 -4.175076934e+00 -4.175076934e+00 -4.615464339e+00 -4.615464339e+00 2.46 -4.173485225e+00 -4.173485225e+00 -4.589086323e+00 -4.589086323e+00 -4.160161398e+00 -4.160161398e+00 -4.585101132e+00 -4.585101132e+00 2.48 -4.180352037e+00 -4.180352037e+00 -4.517128749e+00 -4.517128749e+00 -4.142902605e+00 -4.142902605e+00 -4.544618835e+00 -4.544618835e+00 2.50 -4.201449114e+00 -4.201449114e+00 -4.440175805e+00 -4.440175805e+00 -4.122661347e+00 -4.122661347e+00 -4.495651886e+00 -4.495651886e+00 2.52 -4.225287305e+00 -4.225287305e+00 -4.359606622e+00 -4.359606622e+00 -4.099230413e+00 -4.099230413e+00 -4.438886684e+00 -4.438886684e+00 2.54 -4.244219569e+00 -4.244219569e+00 -4.333804627e+00 -4.333804627e+00 -4.072126636e+00 -4.072126636e+00 -4.375332485e+00 -4.375332485e+00 2.56 -4.253239726e+00 -4.253239726e+00 -4.303165847e+00 -4.303165847e+00 -4.040596844e+00 -4.040596844e+00 -4.306081289e+00 -4.306081289e+00 2.58 -4.250649190e+00 -4.250649190e+00 -4.265745409e+00 -4.265745409e+00 -4.004000306e+00 -4.004000306e+00 -4.266744955e+00 -4.266744955e+00 2.60 -4.237291688e+00 -4.237291688e+00 -4.223498652e+00 -4.223498652e+00 -3.962266264e+00 -3.962266264e+00 -4.246221558e+00 -4.246221558e+00 2.62 -4.215331717e+00 -4.215331717e+00 -4.181992226e+00 -4.181992226e+00 -3.915915328e+00 -3.915915328e+00 -4.217749848e+00 -4.217749848e+00 2.64 -4.186611781e+00 -4.186611781e+00 -4.145604387e+00 -4.145604387e+00 -3.865857679e+00 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