# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Kim-J-S-Seol-D-Ji-J-et-al--Pt-V # implementation = 2017--Kim-J-S--Pt-V--LAMMPS--ipr1 # composition = PtV2 # 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 9.252823340e+02 0.86 8.667482932e+02 0.88 8.116940911e+02 0.90 7.599220210e+02 0.92 7.112451722e+02 0.94 6.654868625e+02 0.96 6.224801005e+02 0.98 5.820670734e+02 1.00 5.440986623e+02 1.02 5.084339809e+02 1.04 4.749399387e+02 1.06 4.434908255e+02 1.08 4.139679181e+02 1.10 3.862591067e+02 1.12 3.602585401e+02 1.14 3.358662902e+02 1.16 3.129880328e+02 1.18 2.915347454e+02 1.20 2.714224209e+02 1.22 2.525717956e+02 1.24 2.349080917e+02 1.26 2.183607734e+02 1.28 2.028633153e+02 1.30 1.883529837e+02 1.32 1.747706283e+02 1.34 1.620604858e+02 1.36 1.501699938e+02 1.38 1.390496139e+02 1.40 1.286526648e+02 1.42 1.189351641e+02 1.44 1.098556785e+02 1.46 1.013751817e+02 1.48 9.345692069e+01 1.50 8.606628830e+01 1.52 7.917070321e+01 1.54 7.273949619e+01 1.56 6.674380250e+01 1.58 6.115646016e+01 1.60 5.595191367e+01 1.62 5.110612304e+01 1.64 4.659647768e+01 1.66 4.240171509e+01 1.68 3.850184392e+01 1.70 3.487807128e+01 1.72 3.151273405e+01 1.74 2.838923394e+01 1.76 2.549197619e+01 1.78 2.280631161e+01 1.80 2.031848186e+01 1.82 1.801556773e+01 1.84 1.588544038e+01 1.86 1.391671524e+01 1.88 1.209870845e+01 1.90 1.042139589e+01 1.92 8.875374330e+00 1.94 7.451824904e+00 1.96 6.142478586e+00 1.98 4.939583631e+00 2.00 3.835874869e+00 2.02 2.824544730e+00 2.04 1.899215943e+00 2.06 1.053915770e+00 2.08 2.830517363e-01 2.10 -4.186112594e-01 2.12 -1.055972512e+00 2.14 -1.633615836e+00 2.16 -2.155828710e+00 2.18 -2.626620322e+00 2.20 -3.049738555e+00 2.22 -3.428689606e+00 2.24 -3.766780450e+00 2.26 -4.067009965e+00 2.28 -4.332226643e+00 2.30 -4.565118267e+00 2.32 -4.768169970e+00 2.34 -4.943699706e+00 2.36 -5.093868709e+00 2.38 -5.220691339e+00 2.40 -5.326044335e+00 2.42 -5.411675520e+00 2.44 -5.479211979e+00 2.46 -5.530167749e+00 2.48 -5.565951042e+00 2.50 -5.587871033e+00 2.52 -5.597144240e+00 2.54 -5.594900508e+00 2.56 -5.582188634e+00 2.58 -5.559981649e+00 2.60 -5.529181770e+00 2.62 -5.490625053e+00 2.64 -5.445085756e+00 2.66 -5.393280433e+00 2.68 -5.335871774e+00 2.70 -5.273472205e+00 2.72 -5.206647264e+00 2.74 -5.135920195e+00 2.76 -5.061839007e+00 2.78 -4.984991530e+00 2.80 -4.905910400e+00 2.82 -4.825070748e+00 2.84 -4.742895287e+00 2.86 -4.659758996e+00 2.88 -4.575993449e+00 2.90 -4.491890789e+00 2.92 -4.407707391e+00 2.94 -4.323667239e+00 2.96 -4.239965011e+00 2.98 -4.156768938e+00 3.00 -4.074223403e+00 3.02 -3.992451349e+00 3.04 -3.911556472e+00 3.06 -3.831625233e+00 3.08 -3.752728707e+00 3.10 -3.674924270e+00 3.12 -3.598257145e+00 3.14 -3.522761809e+00 3.16 -3.448463292e+00 3.18 -3.375378349e+00 3.20 -3.303516543e+00 3.22 -3.232881223e+00 3.24 -3.163470429e+00 3.26 -3.095277704e+00 3.28 -3.028292851e+00 3.30 -2.962502611e+00 3.32 -2.897891291e+00 3.34 -2.834441337e+00 3.36 -2.772133856e+00 3.38 -2.710949095e+00 3.40 -2.650866879e+00 3.42 -2.591867016e+00 3.44 -2.533929660e+00 3.46 -2.477035651e+00 3.48 -2.421166821e+00 3.50 -2.366306267e+00 3.52 -2.312438606e+00 3.54 -2.259550191e+00 3.56 -2.207629307e+00 3.58 -2.156666333e+00 3.60 -2.106653868e+00 3.62 -2.057586836e+00 3.64 -2.009462534e+00 3.66 -1.962280658e+00 3.68 -1.916043275e+00 3.70 -1.870754746e+00 3.72 -1.826421604e+00 3.74 -1.783052370e+00 3.76 -1.740657318e+00 3.78 -1.699248176e+00 3.80 -1.658837771e+00 3.82 -1.619342157e+00 3.84 -1.572334323e+00 3.86 -1.480284256e+00 3.88 -1.316223479e+00 3.90 -1.210194542e+00 3.92 -1.190326284e+00 3.94 -1.171193277e+00 3.96 -1.152744711e+00 3.98 -1.134930290e+00 4.00 -1.117700765e+00 4.02 -1.101008446e+00 4.04 -1.084807643e+00 4.06 -1.069055060e+00 4.08 -1.053710101e+00 4.10 -1.038735116e+00 4.12 -1.024095563e+00 4.14 -1.009760094e+00 4.16 -9.957005775e-01 4.18 -9.818920485e-01 4.20 -9.683126082e-01 4.22 -9.549432709e-01 4.24 -9.417677747e-01 4.26 -9.287723630e-01 4.28 -9.159455470e-01 4.30 -9.032778584e-01 4.32 -8.907616009e-01 4.34 -8.783906064e-01 4.36 -8.661600035e-01 4.38 -8.540660018e-01 4.40 -8.421056943e-01 4.42 -8.277662220e-01 4.44 -7.793472333e-01 4.46 -6.202175948e-01 4.48 -2.921914239e-01 4.50 -1.574412444e-22 4.52 0.000000000e+00 4.54 0.000000000e+00 4.56 0.000000000e+00 4.58 0.000000000e+00 4.60 0.000000000e+00 4.62 0.000000000e+00 4.64 0.000000000e+00 4.66 0.000000000e+00 4.68 0.000000000e+00 4.70 0.000000000e+00 4.72 0.000000000e+00 4.74 0.000000000e+00 4.76 0.000000000e+00 4.78 0.000000000e+00 4.80 0.000000000e+00 4.82 0.000000000e+00 4.84 0.000000000e+00 4.86 0.000000000e+00 4.88 0.000000000e+00 4.90 0.000000000e+00 4.92 0.000000000e+00 4.94 0.000000000e+00 4.96 0.000000000e+00 4.98 0.000000000e+00 5.00 0.000000000e+00 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