# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Allera-A-Ribeiro-F-Perez-M-Rodney-D--Fe-C # implementation = 2022--Allera-A--Fe-C--LAMMPS--ipr1 # composition = CFe # 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 2023-05-19 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 -2.121671157e+06 -2.121671157e+06 nan nan 0.76 nan nan nan nan -4.641319946e+06 -4.641319946e+06 nan nan 0.78 nan nan nan nan -6.027268312e+06 -6.027268312e+06 nan nan 0.80 nan nan nan nan -5.755458242e+06 -5.755458242e+06 nan nan 0.82 nan nan nan nan -4.394436483e+06 -4.394436483e+06 nan nan 0.84 nan nan nan nan -2.812867386e+06 -2.812867386e+06 nan nan 0.86 -2.648590382e+06 -2.648590382e+06 nan nan -1.772283579e+06 -1.772283579e+06 nan nan 0.88 -4.703888068e+06 -4.703888068e+06 nan nan -1.509917209e+06 -1.509917209e+06 nan nan 0.90 -5.793561731e+06 -5.793561731e+06 nan nan -1.629895399e+06 -1.629895399e+06 nan nan 0.92 -5.649820905e+06 -5.649820905e+06 nan nan -1.595290341e+06 -1.595290341e+06 nan nan 0.94 -4.624540317e+06 -4.624540317e+06 nan nan -1.398916495e+06 -1.398916495e+06 nan nan 0.96 -3.288450424e+06 -3.288450424e+06 -3.089781247e+06 -3.089781247e+06 -1.111148041e+06 -1.111148041e+06 -1.074178292e+06 -1.074178292e+06 0.98 -2.106932687e+06 -2.106932687e+06 -1.700825115e+06 -1.700825115e+06 -8.034088479e+05 -8.034088479e+05 -5.846592479e+05 -5.846592479e+05 1.00 -1.535675762e+06 -1.535675762e+06 -1.064617041e+06 -1.064617041e+06 -5.269584319e+05 -5.269584319e+05 -4.805277320e+05 -4.805277320e+05 1.02 -1.436892335e+06 -1.436892335e+06 -9.241934248e+05 -9.241934248e+05 -3.081526916e+05 -3.081526916e+05 -5.781481954e+05 -5.781481954e+05 1.04 -1.554872531e+06 -1.554872531e+06 -9.867649174e+05 -9.867649174e+05 -1.559671632e+05 -1.559671632e+05 -8.018425595e+05 -8.018425595e+05 1.06 -1.536348704e+06 -1.536348704e+06 -9.166662406e+05 -9.166662406e+05 -6.477793682e+04 -6.477793682e+04 -8.876349420e+05 -8.876349420e+05 1.08 -1.391227192e+06 -1.391227192e+06 -7.415609703e+05 -7.415609703e+05 -1.888812552e+04 -1.888812552e+04 -8.160546527e+05 -8.160546527e+05 1.10 -1.161337560e+06 -1.161337560e+06 -5.185323531e+05 -5.185323531e+05 -2.279480325e+03 -2.279480325e+03 -6.319642720e+05 -6.319642720e+05 1.12 -8.948456326e+05 -8.948456326e+05 -3.041734354e+05 -3.041734354e+05 2.762345483e+01 2.762345483e+01 -4.078565535e+05 -4.078565535e+05 1.14 -6.371037904e+05 -6.371037904e+05 -1.408118060e+05 -1.408118060e+05 2.413830496e+01 2.413830496e+01 -2.104678152e+05 -2.104678152e+05 1.16 -4.163441097e+05 -4.163441097e+05 -8.096420681e+04 -8.096420681e+04 2.119724971e+01 2.119724971e+01 -1.103236176e+05 -1.103236176e+05 1.18 -2.462938157e+05 -2.462938157e+05 -1.011108069e+05 -1.011108069e+05 1.851541549e+01 1.851541549e+01 -9.494512787e+04 -9.494512787e+04 1.20 -1.290379121e+05 -1.290379121e+05 -1.141470434e+05 -1.141470434e+05 1.604090826e+01 1.604090826e+01 -1.425354165e+05 -1.425354165e+05 1.22 -5.745362126e+04 -5.745362126e+04 -8.799240420e+04 -8.799240420e+04 1.382926902e+01 1.382926902e+01 -2.227426372e+05 -2.227426372e+05 1.24 -1.942112699e+04 -1.942112699e+04 -4.817453551e+04 -4.817453551e+04 1.190492505e+01 1.190492505e+01 -2.793435254e+05 -2.793435254e+05 1.26 -3.602768644e+03 -3.602768644e+03 -3.196476815e+04 -3.196476815e+04 1.037810808e+01 1.037810808e+01 -3.014485668e+05 -3.014485668e+05 1.28 -3.655559976e+01 -3.655559976e+01 -8.918379810e+04 -8.918379810e+04 -1.434913199e+03 -1.434913199e+03 -2.877382485e+05 -2.877382485e+05 1.30 2.164390036e+01 2.164390036e+01 -2.094190701e+05 -2.094190701e+05 -3.081256931e+04 -3.081256931e+04 -2.447818075e+05 -2.447818075e+05 1.32 1.854406451e+01 1.854406451e+01 -3.496818943e+05 -3.496818943e+05 -1.039148677e+05 -1.039148677e+05 -1.869417330e+05 -1.869417330e+05 1.34 1.575974903e+01 1.575974903e+01 -4.667230920e+05 -4.667230920e+05 -2.029689752e+05 -2.029689752e+05 -1.327748068e+05 -1.327748068e+05 1.36 1.323423776e+01 1.323423776e+01 -5.349070743e+05 -5.349070743e+05 -3.023715796e+05 -3.023715796e+05 -1.057913813e+05 -1.057913813e+05 1.38 1.093903670e+01 1.093903670e+01 -5.476677199e+05 -5.476677199e+05 -3.827218976e+05 -3.827218976e+05 -1.006158205e+05 -1.006158205e+05 1.40 8.913265341e+00 8.913265341e+00 -5.127087900e+05 -5.127087900e+05 -4.348645660e+05 -4.348645660e+05 -1.155933485e+05 -1.155933485e+05 1.42 7.193711814e+00 7.193711814e+00 -4.457539768e+05 -4.457539768e+05 -4.589616793e+05 -4.589616793e+05 -1.336363726e+05 -1.336363726e+05 1.44 5.780242946e+00 5.780242946e+00 -3.644041669e+05 -3.644041669e+05 -4.614075086e+05 -4.614075086e+05 -1.433495825e+05 -1.433495825e+05 1.46 4.741786903e+00 4.741786903e+00 -2.836393860e+05 -2.836393860e+05 -4.515420697e+05 -4.515420697e+05 -1.545540326e+05 -1.545540326e+05 1.48 -1.354251876e+03 -1.354251876e+03 -2.134283175e+05 -2.134283175e+05 -4.390896584e+05 -4.390896584e+05 -1.719211564e+05 -1.719211564e+05 1.50 -2.231588352e+04 -2.231588352e+04 -1.564568956e+05 -1.564568956e+05 -4.289421941e+05 -4.289421941e+05 -1.966783651e+05 -1.966783651e+05 1.52 -7.329147446e+04 -7.329147446e+04 -1.111225877e+05 -1.111225877e+05 -4.209177547e+05 -4.209177547e+05 -2.270396062e+05 -2.270396062e+05 1.54 -1.445619195e+05 -1.445619195e+05 -7.582160968e+04 -7.582160968e+04 -4.144786225e+05 -4.144786225e+05 -2.472364028e+05 -2.472364028e+05 1.56 -2.204867149e+05 -2.204867149e+05 -4.924547251e+04 -4.924547251e+04 -4.094156331e+05 -4.094156331e+05 -2.553924353e+05 -2.553924353e+05 1.58 -2.874726281e+05 -2.874726281e+05 -3.005707483e+04 -3.005707483e+04 -4.055682529e+05 -4.055682529e+05 -2.529804830e+05 -2.529804830e+05 1.60 -3.371505222e+05 -3.371505222e+05 -1.690986094e+04 -1.690986094e+04 -4.027865954e+05 -4.027865954e+05 -2.420463965e+05 -2.420463965e+05 1.62 -3.667201662e+05 -3.667201662e+05 -8.501296459e+03 -8.501296459e+03 -4.009291035e+05 -4.009291035e+05 -2.250092342e+05 -2.250092342e+05 1.64 -3.778697482e+05 -3.778697482e+05 -3.616318844e+03 -3.616318844e+03 -3.998603978e+05 -3.998603978e+05 -2.044079027e+05 -2.044079027e+05 1.66 -3.751008717e+05 -3.751008717e+05 -1.153824862e+03 -1.153824862e+03 -3.994494510e+05 -3.994494510e+05 -1.822067864e+05 -1.822067864e+05 1.68 -3.641680088e+05 -3.641680088e+05 -1.958338286e+02 -1.958338286e+02 -3.995680548e+05 -3.995680548e+05 -1.594137510e+05 -1.594137510e+05 1.70 -3.509640724e+05 -3.509640724e+05 -7.045364561e+00 -7.045364561e+00 -4.000895580e+05 -4.000895580e+05 -1.369474972e+05 -1.369474972e+05 1.72 -3.397617686e+05 -3.397617686e+05 -4.137388749e+00 -4.137388749e+00 -4.008878791e+05 -4.008878791e+05 -1.155647881e+05 -1.155647881e+05 1.74 -3.311802935e+05 -3.311802935e+05 -9.979394091e+01 -9.979394091e+01 -4.018367841e+05 -4.018367841e+05 -9.578186971e+04 -9.578186971e+04 1.76 -3.249390964e+05 -3.249390964e+05 -1.386118300e+03 -1.386118300e+03 -4.028094461e+05 -4.028094461e+05 -7.797972052e+04 -7.797972052e+04 1.78 -3.207565185e+05 -3.207565185e+05 -8.865038488e+03 -8.865038488e+03 -4.036779880e+05 -4.036779880e+05 -6.242522923e+04 -6.242522923e+04 1.80 -3.183832624e+05 -3.183832624e+05 -2.744272501e+04 -2.744272501e+04 -4.043100987e+05 -4.043100987e+05 -4.910531403e+04 -4.910531403e+04 1.82 -3.175944921e+05 -3.175944921e+05 -5.632132600e+04 -5.632132600e+04 -4.045814501e+05 -4.045814501e+05 -3.787178411e+04 -3.787178411e+04 1.84 -3.181837811e+05 -3.181837811e+05 -9.305170309e+04 -9.305170309e+04 -4.044599984e+05 -4.044599984e+05 -2.853926970e+04 -2.853926970e+04 1.86 -3.199569151e+05 -3.199569151e+05 -1.342747249e+05 -1.342747249e+05 -4.038877882e+05 -4.038877882e+05 -2.090722572e+04 -2.090722572e+04 1.88 -3.227265703e+05 -3.227265703e+05 -1.765328915e+05 -1.765328915e+05 -4.027880092e+05 -4.027880092e+05 -1.479099062e+04 -1.479099062e+04 1.90 -3.263078799e+05 -3.263078799e+05 -2.167978603e+05 -2.167978603e+05 -4.010856731e+05 -4.010856731e+05 -1.159155954e+04 -1.159155954e+04 1.92 -3.305147669e+05 -3.305147669e+05 -2.527409476e+05 -2.527409476e+05 -3.987083416e+05 -3.987083416e+05 -1.163766202e+04 -1.163766202e+04 1.94 -3.351570916e+05 -3.351570916e+05 -2.828295778e+05 -2.828295778e+05 -3.955869336e+05 -3.955869336e+05 -1.476682858e+04 -1.476682858e+04 1.96 -3.400385649e+05 -3.400385649e+05 -3.063042413e+05 -3.063042413e+05 -3.916566254e+05 -3.916566254e+05 -2.229649530e+04 -2.229649530e+04 1.98 -3.449554341e+05 -3.449554341e+05 -3.230952157e+05 -3.230952157e+05 -3.868736908e+05 -3.868736908e+05 -3.705960377e+04 -3.705960377e+04 2.00 -3.496960931e+05 -3.496960931e+05 -3.337323293e+05 -3.337323293e+05 -3.812592834e+05 -3.812592834e+05 -5.698248031e+04 -5.698248031e+04 2.02 -3.540414297e+05 -3.540414297e+05 -3.391592171e+05 -3.391592171e+05 -3.748521072e+05 -3.748521072e+05 -7.893560718e+04 -7.893560718e+04 2.04 -3.577679968e+05 -3.577679968e+05 -3.405766425e+05 -3.405766425e+05 -3.676938588e+05 -3.676938588e+05 -1.015313238e+05 -1.015313238e+05 2.06 -3.607530173e+05 -3.607530173e+05 -3.393212009e+05 -3.393212009e+05 -3.598289271e+05 -3.598289271e+05 -1.234851086e+05 -1.234851086e+05 2.08 -3.630294746e+05 -3.630294746e+05 -3.367759748e+05 -3.367759748e+05 -3.513041266e+05 -3.513041266e+05 -1.437075285e+05 -1.437075285e+05 2.10 -3.646461730e+05 -3.646461730e+05 -3.340449447e+05 -3.340449447e+05 -3.421683212e+05 -3.421683212e+05 -1.613783754e+05 -1.613783754e+05 2.12 -3.656392690e+05 -3.656392690e+05 -3.313309248e+05 -3.313309248e+05 -3.324721512e+05 -3.324721512e+05 -1.759570330e+05 -1.759570330e+05 2.14 -3.659838595e+05 -3.659838595e+05 -3.285837789e+05 -3.285837789e+05 -3.222677318e+05 -3.222677318e+05 -1.871522142e+05 -1.871522142e+05 2.16 -3.656413496e+05 -3.656413496e+05 -3.257348747e+05 -3.257348747e+05 -3.116083509e+05 -3.116083509e+05 -1.949010351e+05 -1.949010351e+05 2.18 -3.645757265e+05 -3.645757265e+05 -3.227171894e+05 -3.227171894e+05 -3.005481153e+05 -3.005481153e+05 -1.993365309e+05 -1.993365309e+05 2.20 -3.627540336e+05 -3.627540336e+05 -3.194650866e+05 -3.194650866e+05 -2.891412619e+05 -2.891412619e+05 -2.007470606e+05 -2.007470606e+05 2.22 -3.601468659e+05 -3.601468659e+05 -3.159148568e+05 -3.159148568e+05 -2.774421393e+05 -2.774421393e+05 -1.995408233e+05 -1.995408233e+05 2.24 -3.567288626e+05 -3.567288626e+05 -3.120053647e+05 -3.120053647e+05 -2.655051836e+05 -2.655051836e+05 -1.961981112e+05 -1.961981112e+05 2.26 -3.524792187e+05 -3.524792187e+05 -3.076785360e+05 -3.076785360e+05 -2.533846513e+05 -2.533846513e+05 -1.912322950e+05 -1.912322950e+05 2.28 -3.473880008e+05 -3.473880008e+05 -3.028799138e+05 -3.028799138e+05 -2.411343499e+05 -2.411343499e+05 -1.851599792e+05 -1.851599792e+05 2.30 -3.414853816e+05 -3.414853816e+05 -2.975593160e+05 -2.975593160e+05 -2.288073866e+05 -2.288073866e+05 -1.784785776e+05 -1.784785776e+05 2.32 -3.348182659e+05 -3.348182659e+05 -2.916715329e+05 -2.916715329e+05 -2.164559103e+05 -2.164559103e+05 -1.716485285e+05 -1.716485285e+05 2.34 -3.274364761e+05 -3.274364761e+05 -2.851771157e+05 -2.851771157e+05 -2.041308749e+05 -2.041308749e+05 -1.649374641e+05 -1.649374641e+05 2.36 -3.193923139e+05 -3.193923139e+05 -2.780432023e+05 -2.780432023e+05 -1.918818056e+05 -1.918818056e+05 -1.583694833e+05 -1.583694833e+05 2.38 -3.107401614e+05 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