# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Maisel-S-B-Ko-W-S-Zhang-J-L-et-al--V-Ni-Ti # implementation = 2017--Maisel-S-B--V-Ni-Ti--LAMMPS--ipr1 # composition = Ni2V # 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 nan 0.86 nan 0.88 nan 0.90 3.614429942e+02 0.92 3.385814205e+02 0.94 3.170667016e+02 0.96 2.968228612e+02 0.98 2.777780636e+02 1.00 2.598643949e+02 1.02 2.430176571e+02 1.04 2.271771710e+02 1.06 2.122855900e+02 1.08 1.982887232e+02 1.10 1.851353675e+02 1.12 1.727771477e+02 1.14 1.611683664e+02 1.16 1.502658594e+02 1.18 1.400288607e+02 1.20 1.304188732e+02 1.22 1.213995462e+02 1.24 1.129365600e+02 1.26 1.049975155e+02 1.28 9.755183068e+01 1.30 9.057064146e+01 1.32 8.402670847e+01 1.34 7.789432838e+01 1.36 7.214925013e+01 1.38 6.676859537e+01 1.40 6.173078325e+01 1.42 5.701545921e+01 1.44 5.260342744e+01 1.46 4.847658709e+01 1.48 4.461787178e+01 1.50 4.101119236e+01 1.52 3.764138280e+01 1.54 3.449414895e+01 1.56 3.155601999e+01 1.58 2.881430265e+01 1.60 2.625703772e+01 1.62 2.387295911e+01 1.64 2.165145496e+01 1.66 1.958253094e+01 1.68 1.765677557e+01 1.70 1.586532738e+01 1.72 1.419984387e+01 1.74 1.265247222e+01 1.76 1.121582154e+01 1.78 9.882936665e+00 1.80 8.647273424e+00 1.82 7.502675224e+00 1.84 6.443350950e+00 1.86 5.463854101e+00 1.88 4.559063040e+00 1.90 3.724162379e+00 1.92 2.954625385e+00 1.94 2.246197349e+00 1.96 1.594879916e+00 1.98 9.969162608e-01 2.00 4.487770944e-01 2.02 -5.285251578e-02 2.04 -5.110856253e-01 2.06 -9.288451659e-01 2.08 -1.308875037e+00 2.10 -1.653750589e+00 2.12 -1.965888499e+00 2.14 -2.247556082e+00 2.16 -2.500880103e+00 2.18 -2.727855049e+00 2.20 -2.930350967e+00 2.22 -3.110120833e+00 2.24 -3.268807504e+00 2.26 -3.407950280e+00 2.28 -3.528991087e+00 2.30 -3.633280297e+00 2.32 -3.722082228e+00 2.34 -3.796580315e+00 2.36 -3.857881987e+00 2.38 -3.907023269e+00 2.40 -3.944973103e+00 2.42 -3.972637433e+00 2.44 -3.990863045e+00 2.46 -4.000441182e+00 2.48 -4.002110956e+00 2.50 -3.996562554e+00 2.52 -3.984440253e+00 2.54 -3.966345273e+00 2.56 -3.942838447e+00 2.58 -3.914442741e+00 2.60 -3.881645623e+00 2.62 -3.844901294e+00 2.64 -3.804632784e+00 2.66 -3.761233929e+00 2.68 -3.715071222e+00 2.70 -3.666485563e+00 2.72 -3.615793896e+00 2.74 -3.563290756e+00 2.76 -3.509249716e+00 2.78 -3.453924752e+00 2.80 -3.397551522e+00 2.82 -3.340348575e+00 2.84 -3.282518475e+00 2.86 -3.224248871e+00 2.88 -3.165713487e+00 2.90 -3.107073069e+00 2.92 -3.048476258e+00 2.94 -2.990060418e+00 2.96 -2.931952415e+00 2.98 -2.874269344e+00 3.00 -2.817119212e+00 3.02 -2.760608769e+00 3.04 -2.704919427e+00 3.06 -2.650170046e+00 3.08 -2.596072019e+00 3.10 -2.542927119e+00 3.12 -2.490805710e+00 3.14 -2.439768049e+00 3.16 -2.389869424e+00 3.18 -2.341160530e+00 3.20 -2.293687801e+00 3.22 -2.247493720e+00 3.24 -2.202617096e+00 3.26 -2.159093302e+00 3.28 -2.116954474e+00 3.30 -2.076229675e+00 3.32 -2.036945005e+00 3.34 -1.999123657e+00 3.36 -1.962785907e+00 3.38 -1.927949039e+00 3.40 -1.894627176e+00 3.42 -1.862831018e+00 3.44 -1.832567463e+00 3.46 -1.803839108e+00 3.48 -1.776643604e+00 3.50 -1.750972861e+00 3.52 -1.726812094e+00 3.54 -1.704138708e+00 3.56 -1.682921038e+00 3.58 -1.663116957e+00 3.60 -1.644672413e+00 3.62 -1.627519943e+00 3.64 -1.611577280e+00 3.66 -1.596746150e+00 3.68 -1.582911430e+00 3.70 -1.569940831e+00 3.72 -1.557685279e+00 3.74 -1.545980169e+00 3.76 -1.534647640e+00 3.78 -1.523499941e+00 3.80 -1.512343885e+00 3.82 -1.500986287e+00 3.84 -1.489240139e+00 3.86 -1.476931193e+00 3.88 -1.463904487e+00 3.90 -1.450030355e+00 3.92 -1.435209397e+00 3.94 -1.419376013e+00 3.96 -1.402500175e+00 3.98 -1.384587288e+00 4.00 -1.365676189e+00 4.02 -1.345835447e+00 4.04 -1.325158335e+00 4.06 -1.303756897e+00 4.08 -1.281755589e+00 4.10 -1.259284967e+00 4.12 -1.236475842e+00 4.14 -1.213454218e+00 4.16 -1.190337239e+00 4.18 -1.167230258e+00 4.20 -1.144225030e+00 4.22 -1.121398946e+00 4.24 -1.098815158e+00 4.26 -1.076212492e+00 4.28 -1.046922564e+00 4.30 -9.848626775e-01 4.32 -8.381495108e-01 4.34 -7.627146188e-01 4.36 -7.447128620e-01 4.38 -7.271258194e-01 4.40 -7.099499716e-01 4.42 -6.931799030e-01 4.44 -6.768089595e-01 4.46 -6.608297249e-01 4.48 -6.452343514e-01 4.50 -6.300147792e-01 4.52 -6.151628768e-01 4.54 -6.006705272e-01 4.56 -5.865296789e-01 4.58 -5.727323748e-01 4.60 -5.592707694e-01 4.62 -5.461371372e-01 4.64 -5.333238786e-01 4.66 -5.208235225e-01 4.68 -5.086287285e-01 4.70 -4.967322880e-01 4.72 -4.851271252e-01 4.74 -4.738062972e-01 4.76 -4.627629944e-01 4.78 -4.519905404e-01 4.80 -4.414823918e-01 4.82 -4.312321373e-01 4.84 -4.212334978e-01 4.86 -4.114803247e-01 4.88 -4.019665997e-01 4.90 -3.926864330e-01 4.92 -3.826314577e-01 4.94 -3.592323947e-01 4.96 -2.914829682e-01 4.98 -1.486836272e-01 5.00 -7.471646539e-23 5.02 0.000000000e+00 5.04 0.000000000e+00 5.06 0.000000000e+00 5.08 0.000000000e+00 5.10 0.000000000e+00 5.12 0.000000000e+00 5.14 0.000000000e+00 5.16 0.000000000e+00 5.18 0.000000000e+00 5.20 0.000000000e+00 5.22 0.000000000e+00 5.24 0.000000000e+00 5.26 0.000000000e+00 5.28 0.000000000e+00 5.30 0.000000000e+00 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