# 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 = H2V # 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 6.610035642e+01 0.92 6.085068136e+01 0.94 5.595952535e+01 0.96 5.140369067e+01 0.98 4.716147034e+01 1.00 4.321255005e+01 1.02 3.953791639e+01 1.04 3.611977167e+01 1.06 3.294145458e+01 1.08 2.998736613e+01 1.10 2.724290077e+01 1.12 2.469438220e+01 1.14 2.232900335e+01 1.16 2.013477063e+01 1.18 1.810045174e+01 1.20 1.621552704e+01 1.22 1.447014416e+01 1.24 1.285507558e+01 1.26 1.136167897e+01 1.28 9.981860245e+00 1.30 8.708038876e+00 1.32 7.533115574e+00 1.34 6.450442009e+00 1.36 5.453792474e+00 1.38 4.537337398e+00 1.40 3.695618525e+00 1.42 2.923525678e+00 1.44 2.216275006e+00 1.46 1.569388601e+00 1.48 9.786753939e-01 1.50 4.402132678e-01 1.52 -4.966772560e-02 1.54 -4.944010861e-01 1.56 -8.971986098e-01 1.58 -1.261064215e+00 1.60 -1.588806906e+00 1.62 -1.883052936e+00 1.64 -2.146257212e+00 1.66 -2.380713997e+00 1.68 -2.588566951e+00 1.70 -2.771818547e+00 1.72 -2.932338913e+00 1.74 -3.071874124e+00 1.76 -3.192053982e+00 1.78 -3.294399327e+00 1.80 -3.380328883e+00 1.82 -3.451165693e+00 1.84 -3.508143157e+00 1.86 -3.552410697e+00 1.88 -3.585039070e+00 1.90 -3.607025362e+00 1.92 -3.619297668e+00 1.94 -3.622719487e+00 1.96 -3.618093847e+00 1.98 -3.606167172e+00 2.00 -3.587632914e+00 2.02 -3.563134962e+00 2.04 -3.533270836e+00 2.06 -3.498594690e+00 2.08 -3.459620121e+00 2.10 -3.416822813e+00 2.12 -3.370643011e+00 2.14 -3.321487843e+00 2.16 -3.269733501e+00 2.18 -3.215727281e+00 2.20 -3.159789502e+00 2.22 -3.102215297e+00 2.24 -3.043276300e+00 2.26 -2.983222228e+00 2.28 -2.922282354e+00 2.30 -2.860666897e+00 2.32 -2.798568323e+00 2.34 -2.736162561e+00 2.36 -2.673610142e+00 2.38 -2.611057270e+00 2.40 -2.548636823e+00 2.42 -2.486469286e+00 2.44 -2.424663632e+00 2.46 -2.363318142e+00 2.48 -2.302521172e+00 2.50 -2.242351875e+00 2.52 -2.182880869e+00 2.54 -2.124170870e+00 2.56 -2.066277277e+00 2.58 -2.009248726e+00 2.60 -1.953127598e+00 2.62 -1.897950502e+00 2.64 -1.843748724e+00 2.66 -1.790548645e+00 2.68 -1.738372130e+00 2.70 -1.687236895e+00 2.72 -1.637156845e+00 2.74 -1.588142393e+00 2.76 -1.540200752e+00 2.78 -1.493336216e+00 2.80 -1.447550410e+00 2.82 -1.402842534e+00 2.84 -1.359209583e+00 2.86 -1.316646550e+00 2.88 -1.275146626e+00 2.90 -1.234701369e+00 2.92 -1.195300878e+00 2.94 -1.156933938e+00 2.96 -1.119588172e+00 2.98 -1.083250163e+00 3.00 -1.047905583e+00 3.02 -1.013531583e+00 3.04 -9.800198904e-01 3.06 -9.473292620e-01 3.08 -9.158119851e-01 3.10 -8.852105470e-01 3.12 -8.555024801e-01 3.14 -8.266698080e-01 3.16 -7.986943327e-01 3.18 -7.715576934e-01 3.20 -7.452414193e-01 3.22 -7.197269788e-01 3.24 -6.949958240e-01 3.26 -6.710294308e-01 3.28 -6.478093361e-01 3.30 -6.253171710e-01 3.32 -6.035346908e-01 3.34 -5.824438024e-01 3.36 -5.620265884e-01 3.38 -5.422653292e-01 3.40 -5.231425221e-01 3.42 -5.046408987e-01 3.44 -4.867434400e-01 3.46 -4.694333898e-01 3.48 -4.526942660e-01 3.50 -4.365098707e-01 3.52 -4.208642987e-01 3.54 -4.057419441e-01 3.56 -3.911275067e-01 3.58 -3.770059961e-01 3.60 -3.633627355e-01 3.62 -3.501833643e-01 3.64 -3.374538399e-01 3.66 -3.251604380e-01 3.68 -3.132897534e-01 3.70 -3.018286991e-01 3.72 -2.907645053e-01 3.74 -2.800847172e-01 3.76 -2.697771935e-01 3.78 -2.598301031e-01 3.80 -2.502319222e-01 3.82 -2.409714309e-01 3.84 -2.320377094e-01 3.86 -2.234201337e-01 3.88 -2.151083718e-01 3.90 -2.070923784e-01 3.92 -1.993623907e-01 3.94 -1.919089234e-01 3.96 -1.847227636e-01 3.98 -1.777949653e-01 4.00 -1.711168450e-01 4.02 -1.646799753e-01 4.04 -1.584761804e-01 4.06 -1.524975302e-01 4.08 -1.467363347e-01 4.10 -1.411851391e-01 4.12 -1.358367178e-01 4.14 -1.306840691e-01 4.16 -1.257204098e-01 4.18 -1.209391699e-01 4.20 -1.163339870e-01 4.22 -1.118987010e-01 4.24 -1.076273490e-01 4.26 -1.035141802e-01 4.28 -9.955398645e-02 4.30 -9.574223686e-02 4.32 -9.207362299e-02 4.34 -8.853943753e-02 4.36 -8.513639848e-02 4.38 -8.186068291e-02 4.40 -7.870772007e-02 4.42 -7.567309241e-02 4.44 -7.275253116e-02 4.46 -6.994191181e-02 4.48 -6.723724989e-02 4.50 -6.463469669e-02 4.52 -6.213053513e-02 4.54 -5.972117575e-02 4.56 -5.740315276e-02 4.58 -5.517312018e-02 4.60 -5.302784812e-02 4.62 -5.096421910e-02 4.64 -4.897922450e-02 4.66 -4.706996109e-02 4.68 -4.523362764e-02 4.70 -4.346752163e-02 4.72 -4.176903605e-02 4.74 -4.013565633e-02 4.76 -3.856495721e-02 4.78 -3.705459991e-02 4.80 -3.560232921e-02 4.82 -3.420597066e-02 4.84 -3.286342792e-02 4.86 -3.157268014e-02 4.88 -3.033177937e-02 4.90 -2.913884816e-02 4.92 -2.794423897e-02 4.94 -2.615051887e-02 4.96 -2.212240900e-02 4.98 -1.295095137e-02 5.00 -2.025872276e-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