# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Byggmastar-J-Nagel-M-Albe-K-et-al--Fe-O # implementation = 2019--Byggmastar-J--Fe-O--LAMMPS--ipr1 # composition = Fe3O # 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 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 1.476732944e+03 nan nan 0.72 1.306887119e+03 nan nan 0.74 1.158235606e+03 nan nan 0.76 1.027636847e+03 1.503658825e+03 nan 0.78 9.124172096e+02 1.342728711e+03 1.517201300e+03 0.80 8.107404213e+02 1.200634319e+03 1.360178296e+03 0.82 7.208916963e+02 1.074572686e+03 1.220879627e+03 0.84 6.412414243e+02 9.623128819e+02 1.096780069e+03 0.86 5.706204568e+02 8.624809645e+02 9.857632443e+02 0.88 5.079702761e+02 7.735332837e+02 8.862603932e+02 0.90 4.525612243e+02 6.937704710e+02 7.972487767e+02 0.92 4.035978389e+02 6.223381176e+02 7.177789872e+02 0.94 3.602442092e+02 5.586428830e+02 6.466295532e+02 0.96 3.219998855e+02 5.021701548e+02 5.826785167e+02 0.98 2.882958806e+02 4.521424900e+02 5.252601628e+02 1.00 2.585069771e+02 4.075227109e+02 4.737451087e+02 1.02 2.319923969e+02 3.675004543e+02 4.274074833e+02 1.04 2.084548690e+02 3.315923329e+02 3.857439111e+02 1.06 1.876047967e+02 2.993988052e+02 3.484490604e+02 1.08 1.691534003e+02 2.705794399e+02 3.151706438e+02 1.10 1.527677103e+02 2.449099961e+02 2.855682930e+02 1.12 1.380730701e+02 2.220584500e+02 2.592286463e+02 1.14 1.247603751e+02 2.016355357e+02 2.355565992e+02 1.16 1.126951591e+02 1.833327968e+02 2.140851941e+02 1.18 1.018282101e+02 1.668290240e+02 1.946090584e+02 1.20 9.211967254e+01 1.517921714e+02 1.770224262e+02 1.22 8.350645962e+01 1.379978395e+02 1.612241497e+02 1.24 7.585157477e+01 1.253991900e+02 1.471196061e+02 1.26 6.891631666e+01 1.139935692e+02 1.345676058e+02 1.28 6.260169226e+01 1.037804594e+02 1.232608151e+02 1.30 5.684090650e+01 9.465509791e+01 1.129878466e+02 1.32 5.157577951e+01 8.646861061e+01 1.036400948e+02 1.34 4.668312531e+01 7.905332705e+01 9.509418265e+01 1.36 4.212434638e+01 7.229369811e+01 8.721233798e+01 1.38 3.791165938e+01 6.612721315e+01 7.989364982e+01 1.40 3.406614434e+01 6.050542311e+01 7.310803312e+01 1.42 3.060973165e+01 5.537835215e+01 6.685005998e+01 1.44 2.754636824e+01 5.068536775e+01 6.112084138e+01 1.46 2.479791778e+01 4.638392668e+01 5.591867638e+01 1.48 2.229179230e+01 4.242706374e+01 5.122574407e+01 1.50 1.999847941e+01 3.877207313e+01 4.693397639e+01 1.52 1.789012037e+01 3.538047466e+01 4.296564040e+01 1.54 1.594752772e+01 3.222522045e+01 3.928739363e+01 1.56 1.416071255e+01 2.927762991e+01 3.588541509e+01 1.58 1.251979123e+01 2.650369646e+01 3.274645169e+01 1.60 1.099725266e+01 2.386897826e+01 2.985737676e+01 1.62 9.581198740e+00 2.138517892e+01 2.720483967e+01 1.64 8.271701481e+00 1.906763287e+01 2.477268824e+01 1.66 7.067833765e+00 1.693070321e+01 2.253994990e+01 1.68 5.958263920e+00 1.497757024e+01 2.049057875e+01 1.70 4.919577345e+00 1.322500018e+01 1.859795164e+01 1.72 3.950738070e+00 1.168910400e+01 1.683380517e+01 1.74 3.055086727e+00 1.034203088e+01 1.517090801e+01 1.76 2.237942864e+00 9.117578746e+00 1.357298324e+01 1.78 1.506794841e+00 7.989412624e+00 1.203705012e+01 1.80 8.662416979e-01 6.946849564e+00 1.056950715e+01 1.82 3.086958831e-01 5.980263414e+00 9.178184460e+00 1.84 -1.735564044e-01 5.075170531e+00 7.875047668e+00 1.86 -6.085892765e-01 4.229938394e+00 6.678146982e+00 1.88 -1.004077832e+00 3.443591364e+00 5.609858340e+00 1.90 -1.362945319e+00 2.714821181e+00 4.689114813e+00 1.92 -1.687904583e+00 2.042003759e+00 3.901733899e+00 1.94 -1.981473949e+00 1.423279307e+00 3.191926385e+00 1.96 -2.245991780e+00 8.566465296e-01 2.541239821e+00 1.98 -2.483629819e+00 3.400244772e-01 1.940093652e+00 2.00 -2.696405449e+00 -1.287486399e-01 1.385173692e+00 2.02 -2.886192959e+00 -5.519828154e-01 8.733896394e-01 2.04 -3.054733921e+00 -9.322413671e-01 4.018585934e-01 2.06 -3.203646754e+00 -1.273890962e+00 -3.211002888e-02 2.08 -3.334435543e+00 -1.583938175e+00 -4.310283060e-01 2.10 -3.448498183e+00 -1.866604493e+00 -7.979596224e-01 2.12 -3.547133910e+00 -2.123760270e+00 -1.136556402e+00 2.14 -3.631550266e+00 -2.357153644e+00 -1.447899174e+00 2.16 -3.702869538e+00 -2.568418814e+00 -1.733026614e+00 2.18 -3.762134738e+00 -2.759083688e+00 -1.993096340e+00 2.20 -3.810315130e+00 -2.930576972e+00 -2.229373727e+00 2.22 -3.848311367e+00 -3.084234745e+00 -2.443204869e+00 2.24 -3.876960252e+00 -3.221306553e+00 -2.635980945e+00 2.26 -3.897039163e+00 -3.342961075e+00 -2.809101180e+00 2.28 -3.909270156e+00 -3.450291394e+00 -2.963940475e+00 2.30 -3.914323789e+00 -3.544319895e+00 -3.101825759e+00 2.32 -3.912822662e+00 -3.626002831e+00 -3.224022529e+00 2.34 -3.905344726e+00 -3.696234575e+00 -3.331730387e+00 2.36 -3.892426345e+00 -3.755851587e+00 -3.426084360e+00 2.38 -3.874565158e+00 -3.805636115e+00 -3.508612168e+00 2.40 -3.852222735e+00 -3.846319646e+00 -3.579862804e+00 2.42 -3.824987591e+00 -3.878586137e+00 -3.641077390e+00 2.44 -3.789176203e+00 -3.903075026e+00 -3.692964710e+00 2.46 -3.744420943e+00 -3.920384053e+00 -3.736189451e+00 2.48 -3.691144530e+00 -3.931071890e+00 -3.771374890e+00 2.50 -3.630082164e+00 -3.935660615e+00 -3.799105412e+00 2.52 -3.562259339e+00 -3.934638011e+00 -3.819928864e+00 2.54 -3.488954079e+00 -3.928459733e+00 -3.834358773e+00 2.56 -3.411644413e+00 -3.917493823e+00 -3.842876417e+00 2.58 -3.331942964e+00 -3.900903606e+00 -3.845932775e+00 2.60 -3.251521610e+00 -3.878399485e+00 -3.843950354e+00 2.62 -3.172030285e+00 -3.846410824e+00 -3.837324908e+00 2.64 -3.095014943e+00 -3.803095667e+00 -3.826427049e+00 2.66 -3.021840299e+00 -3.750067874e+00 -3.811603762e+00 2.68 -2.953623091e+00 -3.689618322e+00 -3.793179827e+00 2.70 -2.879324064e+00 -3.624628294e+00 -3.771459161e+00 2.72 -2.778625977e+00 -3.558436957e+00 -3.746726072e+00 2.74 -2.653820710e+00 -3.494611954e+00 -3.719246442e+00 2.76 -2.502353445e+00 -3.436526564e+00 -3.689268838e+00 2.78 -2.326184525e+00 -3.386584403e+00 -3.657025559e+00 2.80 -2.129080941e+00 -3.344951029e+00 -3.622733617e+00 2.82 -1.915334027e+00 -3.308122239e+00 -3.586595662e+00 2.84 -1.689821969e+00 -3.269003874e+00 -3.548800852e+00 2.86 -1.458171662e+00 -3.220810113e+00 -3.509525670e+00 2.88 -1.227217069e+00 -3.169201654e+00 -3.468934696e+00 2.90 -1.006375342e+00 -3.119453470e+00 -3.427181326e+00 2.92 -8.118904434e-01 -3.070944882e+00 -3.384408458e+00 2.94 -6.776453319e-01 -3.022076174e+00 -3.340749131e+00 2.96 -6.420528090e-01 -2.972079878e+00 -3.295512131e+00 2.98 -6.221016474e-01 -2.914528505e+00 -3.243905453e+00 3.00 -5.957166397e-01 -2.848767589e+00 -3.185278323e+00 3.02 -5.635694942e-01 -2.765100110e+00 -3.109393247e+00 3.04 -5.264293403e-01 -2.654372182e+00 -3.006082807e+00 3.06 -4.851495764e-01 -2.518107056e+00 -2.875903026e+00 3.08 -4.406538574e-01 -2.358045412e+00 -2.719633738e+00 3.10 -3.939207903e-01 -2.176158795e+00 -2.538292751e+00 3.12 -3.459669383e-01 -1.974663754e+00 -2.333140893e+00 3.14 -2.978278057e-01 -1.756045894e+00 -2.105685967e+00 3.16 -2.505366152e-01 -1.523115713e+00 -1.857706653e+00 3.18 -2.051008904e-01 -1.279146615e+00 -1.591349483e+00 3.20 -1.624771366e-01 -1.028208831e+00 -1.309431023e+00 3.22 -1.235442492e-01 -7.759461524e-01 -1.016268604e+00 3.24 -8.907665948e-02 -5.312779618e-01 -7.197971497e-01 3.26 -5.971859936e-02 -3.096767612e-01 -4.365431397e-01 3.28 -3.596116496e-02 -1.373127801e-01 -2.012101117e-01 3.30 -1.812401161e-02 -4.796902466e-02 -7.161606739e-02 3.32 -6.343449198e-03 -1.686890120e-02 -2.525915203e-02 3.34 -5.683833474e-04 -1.515116418e-03 -2.272133413e-03 3.36 0.000000000e+00 0.000000000e+00 0.000000000e+00 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