# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2007--Mendelev-M-I-Han-S-Son-W-et-al--V-Fe # implementation = 2007--Mendelev-M-I--V-Fe--LAMMPS--ipr1 # composition = Fe2V # 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 C1--CaF2--fluori 0.50 nan 0.52 nan 0.54 nan 0.56 nan 0.58 nan 0.60 nan 0.62 nan 0.64 nan 0.66 nan 0.68 nan 0.70 nan 0.72 nan 0.74 nan 0.76 nan 0.78 nan 0.80 nan 0.82 nan 0.84 4.836658686e+04 0.86 4.412282456e+04 0.88 4.026043959e+04 0.90 3.673753995e+04 0.92 3.351614130e+04 0.94 3.056151778e+04 0.96 2.784407488e+04 0.98 2.534146731e+04 1.00 2.303465661e+04 1.02 2.090681999e+04 1.04 1.894201766e+04 1.06 1.712528547e+04 1.08 1.544278334e+04 1.10 1.388300951e+04 1.12 1.243636156e+04 1.14 1.109391545e+04 1.16 9.847035863e+03 1.18 8.687902315e+03 1.20 7.609544572e+03 1.22 6.605216830e+03 1.24 5.669075768e+03 1.26 4.795988027e+03 1.28 3.981002158e+03 1.30 3.246788909e+03 1.32 2.652084428e+03 1.34 2.171711704e+03 1.36 1.781689188e+03 1.38 1.463171164e+03 1.40 1.201323031e+03 1.42 9.844882102e+02 1.44 8.036569335e+02 1.46 6.550102783e+02 1.48 5.344802929e+02 1.50 4.364792448e+02 1.52 3.566452453e+02 1.54 2.915093200e+02 1.56 2.383044108e+02 1.58 1.947951377e+02 1.60 1.591743834e+02 1.62 1.299800165e+02 1.64 1.060292621e+02 1.66 8.636664888e+01 1.68 7.021359017e+01 1.70 5.694415360e+01 1.72 4.605130232e+01 1.74 3.711303404e+01 1.76 2.978260616e+01 1.78 2.377322709e+01 1.80 1.884060010e+01 1.82 1.478799016e+01 1.84 1.145737677e+01 1.86 8.719988511e+00 1.88 6.470852273e+00 1.90 4.624590270e+00 1.92 3.112307877e+00 1.94 1.876269691e+00 1.96 8.679690990e-01 1.98 4.608810499e-02 2.00 -6.248046192e-01 2.02 -1.171237849e+00 2.04 -1.614645224e+00 2.06 -1.973999885e+00 2.08 -2.264804161e+00 2.10 -2.500050656e+00 2.12 -2.690512466e+00 2.14 -2.843614385e+00 2.16 -2.964742691e+00 2.18 -3.060257963e+00 2.20 -3.136207534e+00 2.22 -3.197762537e+00 2.24 -3.249265159e+00 2.26 -3.294267656e+00 2.28 -3.335370838e+00 2.30 -3.374620623e+00 2.32 -3.413645688e+00 2.34 -3.453438981e+00 2.36 -3.494418380e+00 2.38 -3.536567302e+00 2.40 -3.579391470e+00 2.42 -3.621898891e+00 2.44 -3.663019695e+00 2.46 -3.701237195e+00 2.48 -3.734534357e+00 2.50 -3.760435457e+00 2.52 -3.776515913e+00 2.54 -3.782110355e+00 2.56 -3.776933931e+00 2.58 -3.760809057e+00 2.60 -3.734112366e+00 2.62 -3.697277383e+00 2.64 -3.651107914e+00 2.66 -3.596830018e+00 2.68 -3.536068465e+00 2.70 -3.470843329e+00 2.72 -3.403108184e+00 2.74 -3.333192390e+00 2.76 -3.261298485e+00 2.78 -3.187985746e+00 2.80 -3.113571745e+00 2.82 -3.038185985e+00 2.84 -2.962062116e+00 2.86 -2.885417993e+00 2.88 -2.808351238e+00 2.90 -2.730675185e+00 2.92 -2.652248282e+00 2.94 -2.573307584e+00 2.96 -2.494170906e+00 2.98 -2.415134125e+00 3.00 -2.336467903e+00 3.02 -2.258404902e+00 3.04 -2.181104608e+00 3.06 -2.104678885e+00 3.08 -2.029199095e+00 3.10 -1.954691975e+00 3.12 -1.881135884e+00 3.14 -1.808460810e+00 3.16 -1.736548266e+00 3.18 -1.665226977e+00 3.20 -1.594267554e+00 3.22 -1.523473139e+00 3.24 -1.453034280e+00 3.26 -1.383262742e+00 3.28 -1.314469513e+00 3.30 -1.246963791e+00 3.32 -1.181013277e+00 3.34 -1.116728891e+00 3.36 -1.054179474e+00 3.38 -9.934296903e-01 3.40 -9.345395082e-01 3.42 -8.775634506e-01 3.44 -8.225495857e-01 3.46 -7.695389293e-01 3.48 -7.185637445e-01 3.50 -6.696445190e-01 3.52 -6.227917984e-01 3.54 -5.780026451e-01 3.56 -5.352510916e-01 3.58 -4.945049358e-01 3.60 -4.556948576e-01 3.62 -4.187274598e-01 3.64 -3.835308145e-01 3.66 -3.495944964e-01 3.68 -3.172354682e-01 3.70 -2.870148824e-01 3.72 -2.594212278e-01 3.74 -2.341832110e-01 3.76 -2.095326172e-01 3.78 -1.841473096e-01 3.80 -1.580900798e-01 3.82 -1.318208953e-01 3.84 -1.055993913e-01 3.86 -7.917665174e-02 3.88 -5.267364084e-02 3.90 -2.644816252e-02 3.92 -1.275314190e-03 3.94 2.161339266e-02 3.96 4.158921750e-02 3.98 5.849239947e-02 4.00 7.245346334e-02 4.02 8.376912204e-02 4.04 9.281995174e-02 4.06 1.000191354e-01 4.08 1.057832642e-01 4.10 1.105146075e-01 4.12 1.145636532e-01 4.14 1.181350968e-01 4.16 1.213914738e-01 4.18 1.244908532e-01 4.20 1.275906643e-01 4.22 1.308100204e-01 4.24 1.341102213e-01 4.26 1.374153767e-01 4.28 1.406525656e-01 4.30 1.437518389e-01 4.32 1.466463465e-01 4.34 1.492737751e-01 4.36 1.515777789e-01 4.38 1.535081117e-01 4.40 1.550206264e-01 4.42 1.560772752e-01 4.44 1.566461092e-01 4.46 1.567012782e-01 4.48 1.562230325e-01 4.50 1.551977205e-01 4.52 1.536172469e-01 4.54 1.514774472e-01 4.56 1.487797121e-01 4.58 1.455315320e-01 4.60 1.417464878e-01 4.62 1.374440412e-01 4.64 1.326495403e-01 4.66 1.273944200e-01 4.68 1.217162190e-01 4.70 1.156585702e-01 4.72 1.092712092e-01 4.74 1.026099689e-01 4.76 9.573678207e-02 4.78 8.871967996e-02 4.80 8.163279408e-02 4.82 7.455596095e-02 4.84 6.757039438e-02 4.86 6.075435872e-02 4.88 5.418277417e-02 4.90 4.792721754e-02 4.92 4.204719637e-02 4.94 3.656397435e-02 4.96 3.148674500e-02 4.98 2.682136010e-02 5.00 2.257032605e-02 5.02 1.873280565e-02 5.04 1.530461966e-02 5.06 1.227824341e-02 5.08 9.642809343e-03 5.10 7.384105661e-03 5.12 5.484577616e-03 5.14 3.923326282e-03 5.16 2.676108834e-03 5.18 1.715339528e-03 5.20 1.010088553e-03 5.22 5.260818658e-04 5.24 2.257025040e-04 5.26 6.798941083e-05 5.28 8.638063532e-06 5.30 8.696517558e-11 5.32 0.000000000e+00 5.34 0.000000000e+00 5.36 0.000000000e+00 5.38 0.000000000e+00 5.40 0.000000000e+00 5.42 0.000000000e+00 5.44 0.000000000e+00 5.46 0.000000000e+00 5.48 0.000000000e+00 5.50 0.000000000e+00 5.52 0.000000000e+00 5.54 0.000000000e+00 5.56 0.000000000e+00 5.58 0.000000000e+00 5.60 0.000000000e+00 5.62 0.000000000e+00 5.64 0.000000000e+00 5.66 0.000000000e+00 5.68 0.000000000e+00 5.70 0.000000000e+00 5.72 0.000000000e+00 5.74 0.000000000e+00 5.76 0.000000000e+00 5.78 0.000000000e+00 5.80 0.000000000e+00 5.82 0.000000000e+00 5.84 0.000000000e+00 5.86 0.000000000e+00 5.88 0.000000000e+00 5.90 0.000000000e+00 5.92 0.000000000e+00 5.94 0.000000000e+00 5.96 0.000000000e+00 5.98 0.000000000e+00 6.00 0.000000000e+00