# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2007--Lee-B-J-Jang-J-W--Fe-H # implementation = 2007--Lee-B-J--Fe-H--LAMMPS--ipr1 # composition = Fe3H # 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 nan nan nan 0.72 5.011220401e+02 nan nan 0.74 4.613300325e+02 nan nan 0.76 4.246313692e+02 nan nan 0.78 3.907849850e+02 4.465001716e+02 nan 0.80 3.595688822e+02 4.147463179e+02 nan 0.82 3.307785899e+02 3.851794589e+02 4.570769648e+02 0.84 3.042257512e+02 3.576496238e+02 4.243903592e+02 0.86 2.797368262e+02 3.320172411e+02 3.940019398e+02 0.88 2.571519025e+02 3.081524026e+02 3.657487277e+02 0.90 2.363236027e+02 2.859341807e+02 3.394795369e+02 0.92 2.171160820e+02 2.652499955e+02 3.150541012e+02 0.94 1.994041076e+02 2.459950272e+02 2.923422678e+02 0.96 1.830722136e+02 2.280716711e+02 2.712232505e+02 0.98 1.680139245e+02 2.113890317e+02 2.515849398e+02 1.00 1.541310418e+02 1.958624530e+02 2.333232650e+02 1.02 1.413329895e+02 1.814130827e+02 2.163416036e+02 1.04 1.295362110e+02 1.679674672e+02 2.005502353e+02 1.06 1.186636165e+02 1.554571762e+02 1.858658374e+02 1.08 1.086440739e+02 1.438184533e+02 1.722110169e+02 1.10 9.941194077e+01 1.329918920e+02 1.595138787e+02 1.12 9.090663474e+01 1.229221346e+02 1.477076251e+02 1.14 8.307223731e+01 1.135575918e+02 1.367301859e+02 1.16 7.585712999e+01 1.048501836e+02 1.265238754e+02 1.18 6.921365927e+01 9.675509669e+01 1.170350756e+02 1.20 6.309782830e+01 8.923056056e+01 1.082139419e+02 1.22 5.746901306e+01 8.223763810e+01 1.000141319e+02 1.24 5.228970104e+01 7.574003167e+01 9.239255289e+01 1.26 4.752525058e+01 6.970390242e+01 8.530912917e+01 1.28 4.314366920e+01 6.409770230e+01 7.872658574e+01 1.30 3.911540938e+01 5.889201781e+01 7.261024820e+01 1.32 3.541318041e+01 5.405942456e+01 6.692785736e+01 1.34 3.201177494e+01 4.957435204e+01 6.164939733e+01 1.36 2.888790918e+01 4.541295762e+01 5.674693626e+01 1.38 2.602007548e+01 4.155300936e+01 5.219447867e+01 1.40 2.338840644e+01 3.797377691e+01 4.796782852e+01 1.42 2.097454962e+01 3.465592988e+01 4.404446230e+01 1.44 1.876155188e+01 3.158144322e+01 4.040341123e+01 1.46 1.673375277e+01 2.873350910e+01 3.702515209e+01 1.48 1.487668609e+01 2.609645483e+01 3.389150581e+01 1.50 1.317698905e+01 2.365566633e+01 3.098554347e+01 1.52 1.162231851e+01 2.139751698e+01 2.829149902e+01 1.54 1.020127349e+01 1.930930109e+01 2.579468822e+01 1.56 8.903323796e+00 1.737917211e+01 2.348143348e+01 1.58 7.718744011e+00 1.559608492e+01 2.133899393e+01 1.60 6.638552549e+00 1.394974204e+01 1.935550059e+01 1.62 5.654455383e+00 1.243054352e+01 1.751989607e+01 1.64 4.758794041e+00 1.102954017e+01 1.582187858e+01 1.66 3.944497569e+00 9.738390016e+00 1.425184989e+01 1.68 3.205038144e+00 8.549317613e+00 1.280086696e+01 1.70 2.534390048e+00 7.455076142e+00 1.146059697e+01 1.72 1.926991757e+00 6.448912042e+00 1.022327549e+01 1.74 1.377710899e+00 5.524532025e+00 9.081667655e+00 1.76 8.818118605e-01 4.676072291e+00 8.029031933e+00 1.78 4.349258378e-01 3.898069812e+00 7.059086522e+00 1.80 3.302315036e-02 3.185435541e+00 6.165978033e+00 1.82 -3.276123624e-01 2.533429404e+00 5.344252359e+00 1.84 -6.504070132e-01 1.937636968e+00 4.588827555e+00 1.86 -9.385191588e-01 1.393947664e+00 3.894968600e+00 1.88 -1.194859408e+00 8.985344615e-01 3.258263891e+00 1.90 -1.422105727e+00 4.478349020e-01 2.674603352e+00 1.92 -1.622718700e+00 3.853338891e-02 2.140158053e+00 1.94 -1.799000904e+00 -3.324553388e-01 1.651361215e+00 1.96 -1.953032621e+00 -6.680016349e-01 1.204890519e+00 1.98 -2.086738404e+00 -9.707753486e-01 7.976516186e-01 2.00 -2.201890174e+00 -1.243259269e+00 4.267627740e-01 2.02 -2.300117125e+00 -1.487761675e+00 8.954053118e-02 2.04 -2.382916573e+00 -1.706428055e+00 -2.165136299e-01 2.06 -2.451663990e+00 -1.901252042e+00 -4.937257428e-01 2.08 -2.507622283e+00 -2.074085626e+00 -7.442609620e-01 2.10 -2.551950388e+00 -2.226648689e+00 -9.701343874e-01 2.12 -2.585711205e+00 -2.360537898e+00 -1.173221161e+00 2.14 -2.609878958e+00 -2.477235021e+00 -1.355265882e+00 2.16 -2.625345992e+00 -2.578104118e+00 -1.517891398e+00 2.18 -2.632929069e+00 -2.664222308e+00 -1.662606995e+00 2.20 -2.633375198e+00 -2.736552095e+00 -1.790816050e+00 2.22 -2.627367034e+00 -2.797204919e+00 -1.903823168e+00 2.24 -2.615527877e+00 -2.846672067e+00 -2.002840843e+00 2.26 -2.598426311e+00 -2.885825522e+00 -2.088995670e+00 2.28 -2.576580507e+00 -2.915533191e+00 -2.163334156e+00 2.30 -2.550462222e+00 -2.936597471e+00 -2.226828127e+00 2.32 -2.520500523e+00 -2.949759734e+00 -2.280379792e+00 2.34 -2.487085248e+00 -2.955704507e+00 -2.324826456e+00 2.36 -2.450570256e+00 -2.955063388e+00 -2.360944933e+00 2.38 -2.411276461e+00 -2.948418706e+00 -2.389455652e+00 2.40 -2.369494693e+00 -2.936306948e+00 -2.411026507e+00 2.42 -2.325488397e+00 -2.919221972e+00 -2.426276435e+00 2.44 -2.279496200e+00 -2.897618019e+00 -2.435778769e+00 2.46 -2.231734359e+00 -2.871912551e+00 -2.440064360e+00 2.48 -2.182399120e+00 -2.842488923e+00 -2.439621032e+00 2.50 -2.131668993e+00 -2.809698902e+00 -2.432963014e+00 2.52 -2.079706974e+00 -2.773865070e+00 -2.407882452e+00 2.54 -2.026662722e+00 -2.735283095e+00 -2.359127420e+00 2.56 -1.972674704e+00 -2.694223914e+00 -2.340449534e+00 2.58 -1.917872324e+00 -2.650935829e+00 -2.323773615e+00 2.60 -1.862378024e+00 -2.605646535e+00 -2.304644735e+00 2.62 -1.806309378e+00 -2.558565087e+00 -2.283341836e+00 2.64 -1.749781150e+00 -2.509883837e+00 -2.260121886e+00 2.66 -1.692907306e+00 -2.459780330e+00 -2.235221434e+00 2.68 -1.635802953e+00 -2.408419187e+00 -2.208858043e+00 2.70 -1.578586158e+00 -2.355953972e+00 -2.181231639e+00 2.72 -1.521379598e+00 -2.302529052e+00 -2.152525765e+00 2.74 -1.464311969e+00 -2.248281439e+00 -2.122908751e+00 2.76 -1.407519083e+00 -2.193342622e+00 -2.092534811e+00 2.78 -1.351144563e+00 -2.137840359e+00 -2.061545054e+00 2.80 -1.295340041e+00 -2.081900406e+00 -2.030068440e+00 2.82 -1.240264786e+00 -2.025648159e+00 -1.998222662e+00 2.84 -1.186084665e+00 -1.969210156e+00 -1.966114973e+00 2.86 -1.132969932e+00 -1.912715380e+00 -1.933842950e+00 2.88 -1.076922151e+00 -1.856296318e+00 -1.901495214e+00 2.90 -9.863058228e-01 -1.800089673e+00 -1.869152090e+00 2.92 -8.956553431e-01 -1.744236693e+00 -1.836886230e+00 2.94 -7.266728946e-01 -1.688883014e+00 -1.804763186e+00 2.96 -7.139523274e-01 -1.634177978e+00 -1.772841943e+00 2.98 -7.012348677e-01 -1.580273377e+00 -1.741175417e+00 3.00 -6.885364808e-01 -1.527321619e+00 -1.709810911e+00 3.02 -6.758737816e-01 -1.475473332e+00 -1.678790547e+00 3.04 -6.632636456e-01 -1.424757422e+00 -1.648151652e+00 3.06 -6.507228192e-01 -1.363213352e+00 -1.617927127e+00 3.08 -6.382675510e-01 -1.235654152e+00 -1.588145783e+00 3.10 -6.259132635e-01 -1.015772974e+00 -1.558832648e+00 3.12 -6.136742787e-01 -8.815846188e-01 -1.530009252e+00 3.14 -6.016349036e-01 -8.595537377e-01 -1.501693889e+00 3.16 -5.959217919e-01 -8.381199468e-01 -1.473901854e+00 3.18 -6.220582124e-01 -8.172520823e-01 -1.446645663e+00 3.20 -6.836072028e-01 -7.969244226e-01 -1.419935249e+00 3.22 -6.586695754e-01 -7.771157853e-01 -1.393778141e+00 3.24 -6.446589763e-01 -7.578086293e-01 -1.368179629e+00 3.26 -6.308605171e-01 -7.389882209e-01 -1.343142903e+00 3.28 -6.172787668e-01 -7.206418996e-01 -1.318669188e+00 3.30 -6.039171488e-01 -7.027584648e-01 -1.294757857e+00 3.32 -5.907780916e-01 -6.853276886e-01 -1.271406530e+00 3.34 -5.778631715e-01 -6.683399482e-01 -1.248611165e+00 3.36 -5.651732440e-01 -6.517859636e-01 -1.226366135e+00 3.38 -5.527085591e-01 -6.356566218e-01 -1.204664293e+00 3.40 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