# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Erhard-L-C-Rohrer-J-Albe-K-Deringer-V-L--Si-O # implementation = 2022--Erhard-L-C--Si-O--LAMMPS--ipr1 # composition = 1438 # 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 2022-12-14 r A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 2.527854338e+02 nan nan 0.92 2.339319721e+02 nan nan 0.94 2.167394147e+02 nan nan 0.96 2.009599843e+02 nan nan 0.98 1.864154669e+02 nan nan 1.00 1.729842802e+02 nan nan 1.02 1.605179955e+02 nan 2.443009981e+02 1.04 1.489516113e+02 nan 2.280035172e+02 1.06 1.382030816e+02 nan 2.129045018e+02 1.08 1.282044673e+02 nan 1.988527108e+02 1.10 1.189255140e+02 nan 1.857636243e+02 1.12 1.103206751e+02 nan 1.735361303e+02 1.14 1.023507937e+02 nan 1.621293416e+02 1.16 9.494576105e+01 1.363399213e+02 1.515153695e+02 1.18 8.803737245e+01 nan 1.416243983e+02 1.20 8.161405783e+01 1.188666217e+02 1.324141651e+02 1.22 7.563808744e+01 1.110447728e+02 1.238496923e+02 1.24 7.003867162e+01 1.037356922e+02 1.158668836e+02 1.26 6.478813479e+01 nan 1.084150505e+02 1.28 5.987478562e+01 nan 1.014648090e+02 1.30 5.527218645e+01 nan 9.500436953e+01 1.32 5.097496123e+01 7.874002245e+01 8.896766591e+01 1.34 4.698910695e+01 7.339942071e+01 8.330929920e+01 1.36 4.332757623e+01 nan 7.801542707e+01 1.38 3.999958165e+01 6.358589211e+01 7.308214283e+01 1.40 3.696517654e+01 5.909086497e+01 6.849627318e+01 1.42 3.419148600e+01 5.486515789e+01 6.419171313e+01 1.44 3.166887333e+01 5.094584219e+01 6.014173475e+01 1.46 2.938185985e+01 4.735311001e+01 5.632569256e+01 1.48 2.732926593e+01 4.406440693e+01 5.272148989e+01 1.50 2.550088634e+01 4.103433884e+01 4.931270147e+01 1.52 2.381241389e+01 3.823596079e+01 4.609001161e+01 1.54 2.222075174e+01 3.564013541e+01 4.304496416e+01 1.56 2.069520039e+01 3.321901937e+01 4.016704430e+01 1.58 1.921042347e+01 3.094887547e+01 3.744827808e+01 1.60 1.774876732e+01 2.881123612e+01 3.488537190e+01 1.62 1.630223945e+01 2.680401737e+01 3.247025879e+01 1.64 1.487757573e+01 2.492189078e+01 3.019563160e+01 1.66 1.347781001e+01 2.316368721e+01 2.806789029e+01 1.68 1.209831793e+01 2.152711179e+01 2.608428873e+01 1.70 1.074721288e+01 1.999362280e+01 2.421943252e+01 1.72 9.434581106e+00 1.855099000e+01 2.245770941e+01 1.74 8.184527109e+00 1.718828565e+01 2.078230551e+01 1.76 6.998498814e+00 1.590363474e+01 1.917881998e+01 1.78 5.867996132e+00 1.468929784e+01 1.763899958e+01 1.80 4.808163123e+00 1.353365092e+01 1.616219755e+01 1.82 3.841963369e+00 1.242013483e+01 1.476012528e+01 1.84 2.980526986e+00 1.133609652e+01 1.343671957e+01 1.86 2.230783435e+00 1.027597508e+01 1.219606369e+01 1.88 1.564380410e+00 9.240661621e+00 1.104404664e+01 1.90 9.607237146e-01 8.236014551e+00 9.984635469e+00 1.92 4.115418034e-01 7.271232484e+00 8.998945966e+00 1.94 -9.035734994e-02 6.357441034e+00 8.076056411e+00 1.96 -5.505083363e-01 5.499936791e+00 7.208719326e+00 1.98 -9.716978090e-01 4.701660496e+00 6.390886194e+00 2.00 -1.354879154e+00 3.966331720e+00 5.617834097e+00 2.02 -1.694080754e+00 3.293678228e+00 4.898526174e+00 2.04 -1.982661421e+00 2.686564278e+00 4.243446472e+00 2.06 -2.220594883e+00 2.143452399e+00 3.651631339e+00 2.08 -2.409192699e+00 1.661902397e+00 3.121294947e+00 2.10 -2.551394837e+00 1.238198848e+00 2.648525485e+00 2.12 -2.651243251e+00 8.645525005e-01 2.229459283e+00 2.14 -2.712311899e+00 5.315342240e-01 1.860044540e+00 2.16 -2.719757161e+00 2.308277946e-01 1.536009781e+00 2.18 -2.667518617e+00 -4.365655919e-02 1.253023225e+00 2.20 -2.568520184e+00 -2.965987040e-01 1.006960894e+00 2.22 -2.437034873e+00 -5.330032293e-01 7.941669759e-01 2.24 -2.280338221e+00 -7.564467750e-01 6.114084860e-01 2.26 -2.101482508e+00 -9.694277388e-01 4.490970715e-01 2.28 -1.901687133e+00 -1.173892529e+00 2.987212054e-01 2.30 -1.686051973e+00 -1.371643319e+00 1.554847502e-01 2.32 -1.462603012e+00 -1.563814782e+00 1.650916705e-02 2.34 -1.242173909e+00 -1.750521568e+00 -1.170907054e-01 2.36 -1.039158497e+00 -1.930466133e+00 -2.474215248e-01 2.38 -8.694536611e-01 -2.101210746e+00 -3.763286494e-01 2.40 -7.478605592e-01 -2.260241584e+00 -5.047112879e-01 2.42 -6.852989775e-01 -2.404778821e+00 -6.325173750e-01 2.44 -6.866164495e-01 -2.532866595e+00 -7.587856654e-01 2.46 -7.489625323e-01 -2.641218530e+00 -8.817550286e-01 2.48 -8.626464090e-01 -2.715019299e+00 -9.990596720e-01 2.50 -1.013536512e+00 -2.755535905e+00 -1.108014514e+00 2.52 -1.187373963e+00 -2.767767185e+00 -1.203758150e+00 2.54 -1.372989125e+00 -2.757148252e+00 -1.285088338e+00 2.56 -1.560687173e+00 -2.728009084e+00 -1.355609571e+00 2.58 -1.743471822e+00 -2.682856495e+00 -1.419771039e+00 2.60 -1.917252573e+00 -2.622285463e+00 -1.482281862e+00 2.62 -2.080342985e+00 -2.545361414e+00 -1.547296113e+00 2.64 -2.232583479e+00 -2.452640125e+00 -1.618539766e+00 2.66 -2.374393259e+00 -2.349582124e+00 -1.698239757e+00 2.68 -2.506330455e+00 -2.242734471e+00 -1.786724403e+00 2.70 -2.632456908e+00 -2.138888832e+00 -1.882820625e+00 2.72 -2.753753306e+00 -2.044521043e+00 -1.984511642e+00 2.74 -2.869805085e+00 -1.965201098e+00 -2.089628225e+00 2.76 -2.979984006e+00 -1.905100765e+00 -2.196363095e+00 2.78 -3.083745959e+00 -1.866851569e+00 -2.303487854e+00 2.80 -3.182935375e+00 -1.851331565e+00 -2.410268923e+00 2.82 -3.277711032e+00 -1.857720029e+00 -2.516171849e+00 2.84 -3.367434159e+00 -1.883870010e+00 -2.619605361e+00 2.86 -3.451494919e+00 -1.926733030e+00 -2.715620387e+00 2.88 -3.529339670e+00 -1.982793447e+00 -2.802161199e+00 2.90 -3.600470974e+00 -2.048447721e+00 -2.877434702e+00 2.92 -3.664477084e+00 -2.120290198e+00 -2.942230156e+00 2.94 -3.721181493e+00 -2.195292622e+00 -2.997118730e+00 2.96 -3.770547396e+00 -2.270884633e+00 -3.042620114e+00 2.98 -3.812682166e+00 -2.344954910e+00 -3.079330901e+00 3.00 -3.847845030e+00 -2.415798234e+00 -3.107954284e+00 3.02 -3.876448933e+00 -2.482033757e+00 -3.129326585e+00 3.04 -3.899055674e+00 -2.542516541e+00 -3.144431914e+00 3.06 -3.916363829e+00 -2.596259528e+00 -3.154397872e+00 3.08 -3.929189388e+00 -2.644385730e+00 -3.160468494e+00 3.10 -3.938439752e+00 -2.689479605e+00 -3.163955042e+00 3.12 -3.945082284e+00 -2.731687257e+00 -3.166169796e+00 3.14 -3.950109236e+00 -2.771168814e+00 -3.168351633e+00 3.16 -3.954501180e+00 -2.808118066e+00 -3.171593885e+00 3.18 -3.959191306e+00 -2.842760823e+00 -3.176784302e+00 3.20 -3.965032767e+00 -2.875351957e+00 -3.184598834e+00 3.22 -3.972770898e+00 -2.906171346e+00 -3.195494741e+00 3.24 -3.983021595e+00 -2.935518963e+00 -3.209628503e+00 3.26 -3.996256426e+00 -2.963709372e+00 -3.226902205e+00 3.28 -4.011548241e+00 -2.991065959e+00 -3.246998770e+00 3.30 -4.025795062e+00 -3.017915059e+00 -3.269425392e+00 3.32 -4.039510840e+00 -3.044580229e+00 -3.293560403e+00 3.34 -4.053348722e+00 -3.071376709e+00 -3.318699495e+00 3.36 -4.067854356e+00 -3.098606184e+00 -3.344098719e+00 3.38 -4.083470523e+00 -3.126551828e+00 -3.369012764e+00 3.40 -4.100551592e+00 -3.155473650e+00 -3.392727914e+00 3.42 -4.119383064e+00 -3.185604113e+00 -3.414589655e+00 3.44 -4.140201523e+00 -3.217144060e+00 -3.434025248e+00 3.46 -4.163210843e+00 -3.250258967e+00 -3.450561727e+00 3.48 -4.188591526e+00 -3.285244713e+00 -3.463839926e+00 3.50 -4.216501390e+00 -3.322540935e+00 -3.473624890e+00 3.52 -4.247067474e+00 -3.362179121e+00 -3.479813008e+00 3.54 -4.280370864e+00 -3.404099259e+00 -3.482489349e+00 3.56 -4.316427758e+00 -3.448158170e+00 -3.483277315e+00 3.58 -4.355184732e+00 -3.494131547e+00 -3.483121554e+00 3.60 -4.397553540e+00 -3.541720536e+00 -3.482376157e+00 3.62 -4.443374589e+00 -3.590562441e+00 -3.481443131e+00 3.64 -4.491492538e+00 -3.640245184e+00 -3.480766346e+00 3.66 -4.540739644e+00 -3.690325161e+00 -3.480822305e+00 3.68 -4.590015559e+00 -3.740347978e+00 -3.482107737e+00 3.70 -4.638425103e+00 -3.789871309e+00 -3.485124338e+00 3.72 -4.685267475e+00 -3.838488628e+00 -3.490361145e+00 3.74 -4.730060946e+00 -3.885852113e+00 -3.498275376e+00 3.76 -4.772582362e+00 -3.931692474e+00 -3.509272832e+00 3.78 -4.812866995e+00 -3.975833246e+00 -3.523689060e+00 3.80 -4.851179470e+00 -4.018197220e+00 -3.541772650e+00 3.82 -4.887953165e+00 -4.058803249e+00 -3.563671915e+00 3.84 -4.923699205e+00 -4.097752790e+00 -3.589426040e+00 3.86 -4.958891660e+00 -4.135207012e+00 -3.618961466e+00 3.88 -4.993841490e+00 -4.171356780e+00 -3.652093811e+00 3.90 -5.028576360e+00 -4.206388599e+00 -3.688535217e+00 3.92 -5.062744536e+00 -4.240436823e+00 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