# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2010--Kim-H-K-Jung-W-S-Lee-B-J--Fe-Nb-C # implementation = 2010--Kim-H-K--Fe-Nb-C--LAMMPS--ipr1 # composition = C3Fe # 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 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 6.749501423e+02 nan nan 0.88 6.161506299e+02 nan nan 0.90 5.621245189e+02 nan nan 0.92 5.125081519e+02 6.334086569e+02 nan 0.94 4.669636375e+02 5.820886756e+02 nan 0.96 4.251771898e+02 5.346474353e+02 6.813623054e+02 0.98 3.868575619e+02 4.908084018e+02 6.276215136e+02 1.00 3.517345687e+02 4.503136037e+02 5.778245134e+02 1.02 3.195576947e+02 4.129224669e+02 5.316991265e+02 1.04 2.900947828e+02 3.784107175e+02 4.889908305e+02 1.06 2.631307997e+02 3.465693491e+02 4.494616858e+02 1.08 2.384666752e+02 3.172036511e+02 4.128893242e+02 1.10 2.159182114e+02 2.901322949e+02 3.790659949e+02 1.12 1.953150568e+02 2.651864729e+02 3.477976663e+02 1.14 1.764997451e+02 2.422090908e+02 3.189031784e+02 1.16 1.593267923e+02 2.210540064e+02 2.922134449e+02 1.18 1.436618513e+02 2.015853152e+02 2.675707011e+02 1.20 1.293809196e+02 1.836766784e+02 2.448277950e+02 1.22 1.163695980e+02 1.672106925e+02 2.238475205e+02 1.24 1.045223973e+02 1.520782964e+02 2.045019889e+02 1.26 9.374209058e+01 1.381782156e+02 1.866720370e+02 1.28 8.393910790e+01 1.254164401e+02 1.702466709e+02 1.30 7.503097187e+01 1.137057351e+02 1.551225416e+02 1.32 6.694177104e+01 1.029651823e+02 1.412034525e+02 1.34 5.960166931e+01 9.311974914e+01 1.283998961e+02 1.36 5.294644886e+01 8.409988664e+01 1.166286183e+02 1.38 4.691708511e+01 7.584115150e+01 1.058122092e+02 1.40 4.145935109e+01 6.828385313e+01 9.587871826e+01 1.42 3.652345000e+01 6.137272313e+01 8.676129367e+01 1.44 3.206367377e+01 5.505660624e+01 7.839784311e+01 1.46 2.803808614e+01 4.928817141e+01 7.073071581e+01 1.48 2.440822879e+01 4.402364180e+01 6.370640420e+01 1.50 2.113884865e+01 3.922254261e+01 5.727526421e+01 1.52 1.819764550e+01 3.484746569e+01 5.139125310e+01 1.54 1.555503794e+01 3.086384978e+01 4.601168384e+01 1.56 1.318394707e+01 2.723977561e+01 4.109699512e+01 1.58 1.105959616e+01 2.394577475e+01 3.661053597e+01 1.60 9.159325536e+00 2.095465158e+01 3.251836430e+01 1.62 7.462421527e+00 1.824131728e+01 2.878905844e+01 1.64 5.949958407e+00 1.578263536e+01 2.539354088e+01 1.66 4.604652572e+00 1.355727782e+01 2.230491361e+01 1.68 3.410727909e+00 1.154559128e+01 1.949830420e+01 1.70 2.353791676e+00 9.729472536e+00 1.695072217e+01 1.72 1.420720082e+00 8.092252795e+00 1.464092479e+01 1.74 5.995528240e-01 6.618590127e+00 1.254929195e+01 1.76 -1.206039876e-01 5.294369530e+00 1.065770939e+01 1.78 -7.496672520e-01 4.106610147e+00 8.949459844e+00 1.80 -1.296659114e+00 3.043379117e+00 7.409121553e+00 1.82 -1.769782632e+00 2.093711646e+00 6.022473771e+00 1.84 -2.176491334e+00 1.247536866e+00 4.776408702e+00 1.86 -2.523553132e+00 4.956090835e-01 3.658849547e+00 1.88 -2.817109042e+00 -1.705559414e-01 2.658674221e+00 1.90 -3.062727087e+00 -7.587400376e-01 1.765644405e+00 1.92 -3.265451777e+00 -1.276077305e+00 9.703395554e-01 1.94 -3.429849494e+00 -1.729104748e+00 2.640955661e-01 1.96 -3.560050107e+00 -2.123809134e+00 -3.610522276e-01 1.98 -3.659785119e+00 -2.465670349e+00 -9.124219971e-01 2.00 -3.732422606e+00 -2.759701493e+00 -1.396734585e+00 2.02 -3.780999224e+00 -3.010485950e+00 -1.820159141e+00 2.04 -3.808249487e+00 -3.222211646e+00 -2.188355469e+00 2.06 -3.816632568e+00 -3.398702699e+00 -2.506513308e+00 2.08 -3.808356800e+00 -3.543448642e+00 -2.779388752e+00 2.10 -3.785402071e+00 -3.659631408e+00 -3.011338013e+00 2.12 -3.749540293e+00 -3.750150217e+00 -3.206348705e+00 2.14 -3.702354080e+00 -3.817644542e+00 -3.368068819e+00 2.16 -3.645253821e+00 -3.864515280e+00 -3.499833557e+00 2.18 -3.579493238e+00 -3.892944254e+00 -3.604690168e+00 2.20 -3.506183591e+00 -3.904912195e+00 -3.685420931e+00 2.22 -3.426306616e+00 -3.902215283e+00 -3.744564415e+00 2.24 -3.340726304e+00 -3.886480386e+00 -3.784435138e+00 2.26 -3.250199629e+00 -3.859179082e+00 -3.807141733e+00 2.28 -3.155386284e+00 -3.821640553e+00 -3.814603748e+00 2.30 -3.056857544e+00 -3.775063451e+00 -3.808567141e+00 2.32 -2.955104341e+00 -3.720526800e+00 -3.790618608e+00 2.34 -2.850544687e+00 -3.659000021e+00 -3.762198777e+00 2.36 -2.743530581e+00 -3.591352343e+00 -3.724614395e+00 2.38 -2.634354580e+00 -3.518375713e+00 -3.679049540e+00 2.40 -2.523256183e+00 -3.440787450e+00 -3.626575951e+00 2.42 -2.410428179e+00 -3.359107595e+00 -3.568162535e+00 2.44 -2.296023065e+00 -3.273936055e+00 -3.504684115e+00 2.46 -2.180159606e+00 -3.185755845e+00 -3.436929491e+00 2.48 -2.062929619e+00 -3.094989324e+00 -3.365608870e+00 2.50 -1.944405139e+00 -3.002005334e+00 -3.291360719e+00 2.52 -1.824685330e+00 -2.907124072e+00 -3.214758106e+00 2.54 -1.703656500e+00 -2.810621676e+00 -3.136314540e+00 2.56 -1.580895197e+00 -2.712734577e+00 -3.056489356e+00 2.58 -1.457124651e+00 -2.613663672e+00 -2.975692662e+00 2.60 -1.332415816e+00 -2.513578387e+00 -2.894289875e+00 2.62 -1.206898513e+00 -2.412620681e+00 -2.812650039e+00 2.64 -1.080642913e+00 -2.310909073e+00 -2.731419395e+00 2.66 -9.540310748e-01 -2.208542741e+00 -2.650491015e+00 2.68 -8.276045670e-01 -2.105605773e+00 -2.569516426e+00 2.70 -7.015988465e-01 -2.002171616e+00 -2.489227256e+00 2.72 -5.765306732e-01 -1.898307800e+00 -2.409796242e+00 2.74 -4.530147551e-01 -1.794080949e+00 -2.331373919e+00 2.76 -3.317614227e-01 -1.689562124e+00 -2.254090845e+00 2.78 -2.135668857e-01 -1.584830035e+00 -2.178059635e+00 2.80 -9.929489807e-02 -1.479966264e+00 -2.103376812e+00 2.82 1.015067410e-02 -1.375104375e+00 -2.030124502e+00 2.84 1.138618851e-01 -1.270420509e+00 -1.958371975e+00 2.86 2.109696213e-01 -1.166070104e+00 -1.888177046e+00 2.88 3.006903822e-01 -1.062272753e+00 -1.819587357e+00 2.90 3.823728167e-01 -9.592907202e-01 -1.752641534e+00 2.92 4.555392659e-01 -8.574312832e-01 -1.687370244e+00 2.94 5.199175925e-01 -7.570469417e-01 -1.623797149e+00 2.96 5.754593957e-01 -6.585329614e-01 -1.561939773e+00 2.98 6.223422179e-01 -5.623218072e-01 -1.501810283e+00 3.00 6.609553111e-01 -4.688741830e-01 -1.443416200e+00 3.02 6.918705889e-01 -3.786666497e-01 -1.386761031e+00 3.04 7.158021534e-01 -2.921761182e-01 -1.331844848e+00 3.06 7.335589722e-01 -2.098618899e-01 -1.278664796e+00 3.08 7.459957160e-01 -1.321462891e-01 -1.227215556e+00 3.10 7.539664674e-01 -5.939524485e-02 -1.177489756e+00 3.12 7.582851220e-01 8.099632659e-03 -1.129478333e+00 3.14 7.596950289e-01 7.013591712e-02 -1.083170856e+00 3.16 7.588490288e-01 1.266107915e-01 -1.038555807e+00 3.18 7.562997308e-01 1.775260215e-01 -9.956208290e-01 3.20 7.524988114e-01 2.229869767e-01 -9.543211943e-01 3.22 7.478033975e-01 2.631957828e-01 -9.141511721e-01 3.24 7.424872526e-01 2.984392564e-01 -8.742622887e-01 3.26 7.367544936e-01 3.290727438e-01 -8.369457227e-01 3.28 7.307538568e-01 3.555013043e-01 -8.023073396e-01 3.30 7.245920041e-01 3.781598071e-01 -7.692649070e-01 3.32 7.183449106e-01 3.974934610e-01 -7.378044268e-01 3.34 7.120668996e-01 4.139400917e-01 -7.079119243e-01 3.36 7.057973103e-01 4.279151650e-01 -6.795734244e-01 3.38 6.995650726e-01 4.398001945e-01 -6.527748928e-01 3.40 6.933916047e-01 4.499347921e-01 -6.275021422e-01 3.42 6.872924755e-01 4.586122893e-01 -6.037406947e-01 3.44 6.812782295e-01 4.660785831e-01 -5.814755980e-01 3.46 6.753546830e-01 4.725336713e-01 -5.606911857e-01 3.48 6.695229137e-01 4.781352369e-01 -5.413707730e-01 3.50 6.637790961e-01 4.830036234e-01 -5.234962788e-01 3.52 6.581142788e-01 4.872275809e-01 -5.070477598e-01 3.54 6.525141759e-01 4.908702667e-01 -4.920028449e-01 3.56 6.469590300e-01 4.939750935e-01 -4.783360549e-01 3.58 6.414236011e-01 4.965711529e-01 -4.660179921e-01 3.60 6.358773406e-01 4.986780430e-01 -4.550143890e-01 3.62 6.302848049e-01 5.003100158e-01 -4.452850037e-01 3.64 6.246063700e-01 5.014794092e-01 -4.367823589e-01 3.66 6.187992847e-01 5.021993545e-01 -4.294503323e-01 3.68 6.128177849e-01 5.024857567e-01 -4.232226172e-01 3.70 6.061309168e-01 5.023585526e-01 -4.180210992e-01 3.72 5.957486537e-01 5.018422616e-01 -4.137542197e-01 3.74 5.786089507e-01 5.009658757e-01 -4.103154368e-01 3.76 5.652526089e-01 4.997621690e-01 -4.075819363e-01 3.78 5.589513487e-01 4.982665526e-01 -4.054137961e-01 3.80 5.522283897e-01 4.965156339e-01 -4.036538512e-01 3.82 5.450861957e-01 4.945456548e-01 -4.021285449e-01 3.84 5.375390267e-01 4.923909787e-01 -4.006500613e-01 3.86 5.296124313e-01 4.900827673e-01 -3.990200049e-01 3.88 5.213419169e-01 4.876479421e-01 -3.970348061e-01 3.90 5.127709306e-01 4.851081824e-01 -3.944928727e-01 3.92 5.039483651e-01 4.813324992e-01 -3.912032854e-01 3.94 4.949258584e-01 4.664280946e-01 -3.869955493e-01 3.96 4.857551621e-01 4.254911517e-01 -3.817296321e-01 3.98 4.764858211e-01 3.795520171e-01 -3.753052765e-01 4.00 4.671633401e-01 3.765841917e-01 -3.676694625e-01 4.02 4.578279317e-01 3.754636895e-01 -3.588209603e-01 4.04 4.478174088e-01 3.742323003e-01 -3.488111887e-01 4.06 4.194827044e-01 3.728752124e-01 -3.377410461e-01 4.08 3.195226253e-01 3.713759808e-01 -3.257539280e-01 4.10 1.184047751e-01 3.697170195e-01 -3.130256758e-01 4.12 -4.818853495e-02 3.678802182e-01 -2.997526001e-01 4.14 -4.592331293e-02 3.658476739e-01 -2.861389071e-01 4.16 -4.376216393e-02 3.636025124e-01 -2.723848114e-01 4.18 -4.170046009e-02 3.611297636e-01 -2.586763792e-01 4.20 -3.973376918e-02 3.584172362e-01 -2.451777851e-01 4.22 -3.785784707e-02 3.554563298e-01 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-7.732300425e-02 4.60 -2.933032038e-24 -5.166587882e-23 -7.080107384e-23 4.62 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.64 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.66 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.68 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.70 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.72 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.74 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.76 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.78 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.80 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.96 0.000000000e+00 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