# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Shim-J-H-Ko-W-S-Kim-K-H-et-al--V-Ni-H # implementation = 2013--Shim-J-H--V-Ni-H--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 3.757425440e+02 0.92 3.507145222e+02 0.94 3.272513935e+02 0.96 3.052584706e+02 0.98 2.846467007e+02 1.00 2.653323298e+02 1.02 2.472365891e+02 1.04 2.302853987e+02 1.06 2.144090903e+02 1.08 1.995421461e+02 1.10 1.856229534e+02 1.12 1.725935735e+02 1.14 1.603995258e+02 1.16 1.489895826e+02 1.18 1.383155778e+02 1.20 1.283322266e+02 1.22 1.189969547e+02 1.24 1.102697396e+02 1.26 1.021129593e+02 1.28 9.449125101e+01 1.30 8.737137817e+01 1.32 8.072210463e+01 1.34 7.451407668e+01 1.36 6.871971200e+01 1.38 6.331309488e+01 1.40 5.826987771e+01 1.42 5.356718824e+01 1.44 4.918354217e+01 1.46 4.509876095e+01 1.48 4.129389431e+01 1.50 3.775114731e+01 1.52 3.445381174e+01 1.54 3.138620141e+01 1.56 2.853359131e+01 1.58 2.588216031e+01 1.60 2.341893716e+01 1.62 2.113174971e+01 1.64 1.900917712e+01 1.66 1.704050475e+01 1.68 1.521568186e+01 1.70 1.352528171e+01 1.72 1.196046391e+01 1.74 1.051293924e+01 1.76 9.174936231e+00 1.78 7.939169962e+00 1.80 6.798812575e+00 1.82 5.747465542e+00 1.84 4.779133605e+00 1.86 3.888200251e+00 1.88 3.069404605e+00 1.90 2.317819739e+00 1.92 1.628832253e+00 1.94 9.981230528e-01 1.96 4.216493110e-01 1.98 -1.043725291e-01 2.00 -5.834827275e-01 2.02 -1.018993240e+00 2.04 -1.414001849e+00 2.06 -1.771405428e+00 2.08 -2.093912395e+00 2.10 -2.384054448e+00 2.12 -2.644197567e+00 2.14 -2.876552358e+00 2.16 -3.083183782e+00 2.18 -3.266020273e+00 2.20 -3.426862323e+00 2.22 -3.567390539e+00 2.24 -3.689173196e+00 2.26 -3.793673351e+00 2.28 -3.882255506e+00 2.30 -3.956191864e+00 2.32 -4.016668212e+00 2.34 -4.064789431e+00 2.36 -4.101584667e+00 2.38 -4.128012196e+00 2.40 -4.144963964e+00 2.42 -4.153269873e+00 2.44 -4.153701779e+00 2.46 -4.146977251e+00 2.48 -4.133763099e+00 2.50 -4.114678676e+00 2.52 -4.090298922e+00 2.54 -4.061157367e+00 2.56 -4.027748769e+00 2.58 -3.990531679e+00 2.60 -3.949930831e+00 2.62 -3.906339367e+00 2.64 -3.860120928e+00 2.66 -3.811611613e+00 2.68 -3.761121804e+00 2.70 -3.708937880e+00 2.72 -3.655323816e+00 2.74 -3.600522680e+00 2.76 -3.544758029e+00 2.78 -3.488235216e+00 2.80 -3.431142607e+00 2.82 -3.373652724e+00 2.84 -3.315923298e+00 2.86 -3.258098265e+00 2.88 -3.200308687e+00 2.90 -3.142673607e+00 2.92 -3.085300850e+00 2.94 -3.028287768e+00 2.96 -2.971721925e+00 2.98 -2.915681743e+00 3.00 -2.860237096e+00 3.02 -2.805449856e+00 3.04 -2.751374411e+00 3.06 -2.698058135e+00 3.08 -2.645541822e+00 3.10 -2.593860099e+00 3.12 -2.543041792e+00 3.14 -2.493110281e+00 3.16 -2.444083818e+00 3.18 -2.395975830e+00 3.20 -2.348795196e+00 3.22 -2.302546516e+00 3.24 -2.257230355e+00 3.26 -2.212843488e+00 3.28 -2.169379129e+00 3.30 -2.126827157e+00 3.32 -2.085174347e+00 3.34 -2.044404597e+00 3.36 -2.004499164e+00 3.38 -1.965436909e+00 3.40 -1.927194555e+00 3.42 -1.889746958e+00 3.44 -1.853067397e+00 3.46 -1.817127877e+00 3.48 -1.781899456e+00 3.50 -1.747352579e+00 3.52 -1.713457433e+00 3.54 -1.680184306e+00 3.56 -1.647503947e+00 3.58 -1.615387931e+00 3.60 -1.583808997e+00 3.62 -1.552741378e+00 3.64 -1.522161092e+00 3.66 -1.492046199e+00 3.68 -1.462377002e+00 3.70 -1.433136202e+00 3.72 -1.404308988e+00 3.74 -1.375883061e+00 3.76 -1.347848607e+00 3.78 -1.320198193e+00 3.80 -1.292926623e+00 3.82 -1.266030734e+00 3.84 -1.239509155e+00 3.86 -1.213362046e+00 3.88 -1.187590803e+00 3.90 -1.162197770e+00 3.92 -1.137185951e+00 3.94 -1.112558728e+00 3.96 -1.088319614e+00 3.98 -1.064472022e+00 4.00 -1.041019077e+00 4.02 -1.017963456e+00 4.04 -9.953072652e-01 4.06 -9.730519615e-01 4.08 -9.511982948e-01 4.10 -9.297462893e-01 4.12 -9.086952472e-01 4.14 -8.880437736e-01 4.16 -8.677898193e-01 4.18 -8.479307341e-01 4.20 -8.284633277e-01 4.22 -8.093839353e-01 4.24 -7.906884821e-01 4.26 -7.720935959e-01 4.28 -7.475615322e-01 4.30 -6.938371602e-01 4.32 -5.685096454e-01 4.34 -5.070942282e-01 4.36 -4.923518038e-01 4.38 -4.779929373e-01 4.40 -4.640091394e-01 4.42 -4.503920392e-01 4.44 -4.371333865e-01 4.46 -4.242250544e-01 4.48 -4.116590411e-01 4.50 -3.994274718e-01 4.52 -3.875226000e-01 4.54 -3.759368082e-01 4.56 -3.646626092e-01 4.58 -3.536926462e-01 4.60 -3.430196933e-01 4.62 -3.326366556e-01 4.64 -3.225365688e-01 4.66 -3.127125995e-01 4.68 -3.031580441e-01 4.70 -2.938663286e-01 4.72 -2.848310077e-01 4.74 -2.760457640e-01 4.76 -2.675044070e-01 4.78 -2.592008720e-01 4.80 -2.511292190e-01 4.82 -2.432836315e-01 4.84 -2.356584147e-01 4.86 -2.282479948e-01 4.88 -2.210469172e-01 4.90 -2.140498447e-01 4.92 -2.069392855e-01 4.94 -1.957787260e-01 4.96 -1.691211545e-01 4.98 -1.029782288e-01 5.00 -1.498044053e-22 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