# 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 # implementation = 2013--Shim-J-H--V-Ni--LAMMPS--ipr1 # composition = NiV3 # 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 A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 3.634506227e+02 nan nan 0.92 3.390683321e+02 nan nan 0.94 3.162112295e+02 nan nan 0.96 2.947870297e+02 nan nan 0.98 2.747089468e+02 3.686663956e+02 nan 1.00 2.558953661e+02 3.455532432e+02 nan 1.02 2.382695352e+02 3.238005042e+02 3.509154847e+02 1.04 2.217592752e+02 3.033301936e+02 3.293777651e+02 1.06 2.062967088e+02 2.840687547e+02 3.090771832e+02 1.08 1.918180052e+02 2.659468072e+02 2.899447498e+02 1.10 1.782631406e+02 2.488989081e+02 2.719152690e+02 1.12 1.655756726e+02 2.328633282e+02 2.549271306e+02 1.14 1.537025284e+02 2.177818406e+02 2.389221137e+02 1.16 1.425938062e+02 2.035995225e+02 2.238452009e+02 1.18 1.322025873e+02 1.902645674e+02 2.096444029e+02 1.20 1.224847603e+02 1.777281088e+02 1.962705931e+02 1.22 1.133988555e+02 1.659440542e+02 1.836773510e+02 1.24 1.049058888e+02 1.548689280e+02 1.718208142e+02 1.26 9.696921492e+01 1.444617241e+02 1.606595388e+02 1.28 8.955438953e+01 1.346837660e+02 1.501543672e+02 1.30 8.262903919e+01 1.254985759e+02 1.402683032e+02 1.32 7.616273905e+01 1.168717503e+02 1.309663938e+02 1.34 7.012689762e+01 1.087708433e+02 1.222156179e+02 1.36 6.449464845e+01 1.011652562e+02 1.139847806e+02 1.38 5.924074800e+01 9.402613307e+01 1.062444134e+02 1.40 5.434147958e+01 8.732626304e+01 9.896667975e+01 1.42 4.977456289e+01 8.103998715e+01 9.212528613e+01 1.44 4.551906881e+01 7.514311095e+01 8.569539739e+01 1.46 4.155533924e+01 6.961282193e+01 7.965355715e+01 1.48 3.786491159e+01 6.442761158e+01 7.397761227e+01 1.50 3.443044768e+01 5.956720170e+01 6.864664151e+01 1.52 3.123566681e+01 5.501247507e+01 6.364088806e+01 1.54 2.826528282e+01 5.074540983e+01 5.894169575e+01 1.56 2.550494467e+01 4.674901755e+01 5.453144863e+01 1.58 2.294118072e+01 4.300728490e+01 5.039351400e+01 1.60 2.056134608e+01 3.950511842e+01 4.651218832e+01 1.62 1.835357318e+01 3.622829251e+01 4.287264626e+01 1.64 1.630672519e+01 3.316340032e+01 3.946089238e+01 1.66 1.441035218e+01 3.029780730e+01 3.626371550e+01 1.68 1.265464992e+01 2.761960748e+01 3.326864552e+01 1.70 1.103042099e+01 2.511758210e+01 3.046391262e+01 1.72 9.529038280e+00 2.278116065e+01 2.783840862e+01 1.74 8.142410645e+00 2.060038404e+01 2.538165055e+01 1.76 6.862950517e+00 1.856586983e+01 2.308374608e+01 1.78 5.683543495e+00 1.666877946e+01 2.093536088e+01 1.80 4.597519716e+00 1.490078730e+01 1.892768785e+01 1.82 3.598626918e+00 1.325405141e+01 1.705241785e+01 1.84 2.681005113e+00 1.172118603e+01 1.530171217e+01 1.86 1.839162752e+00 1.029523551e+01 1.366817649e+01 1.88 1.067954317e+00 8.969649774e+00 1.214483615e+01 1.90 3.625592421e-01 7.738261195e+00 1.072511293e+01 1.92 -2.815379054e-01 6.595262691e+00 9.402802979e+00 1.94 -8.685660656e-01 5.535187117e+00 8.172056002e+00 1.96 -1.402485208e+00 4.552887813e+00 7.027355603e+00 1.98 -1.887002811e+00 3.643520239e+00 5.963500666e+00 2.00 -2.325589348e+00 2.802524647e+00 4.975587771e+00 2.02 -2.721492849e+00 2.025609754e+00 4.058994604e+00 2.04 -3.077752589e+00 1.308737316e+00 3.209364233e+00 2.06 -3.397211952e+00 6.481075863e-01 2.422590277e+00 2.08 -3.682530519e+00 4.014560673e-02 1.694802895e+00 2.10 -3.936195433e+00 -5.185117455e-01 1.022355522e+00 2.12 -4.160532072e+00 -1.031027953e+00 4.018123572e-01 2.14 -4.357714084e+00 -1.500378369e+00 -1.700634589e-01 2.16 -4.529772813e+00 -1.929361085e+00 -6.963210354e-01 2.18 -4.678606148e+00 -2.320607158e+00 -1.179832272e+00 2.20 -4.805986847e+00 -2.676590273e+00 -1.623301846e+00 2.22 -4.913570349e+00 -2.999635855e+00 -2.029276631e+00 2.24 -5.002902112e+00 -3.291929646e+00 -2.400154594e+00 2.26 -5.075424503e+00 -3.555525810e+00 -2.738193213e+00 2.28 -5.132483276e+00 -3.792354568e+00 -3.045517412e+00 2.30 -5.175333644e+00 -4.004229398e+00 -3.324127058e+00 2.32 -5.205145990e+00 -4.192853821e+00 -3.575904058e+00 2.34 -5.223011221e+00 -4.359827805e+00 -3.802619040e+00 2.36 -5.229945802e+00 -4.506653796e+00 -4.005937671e+00 2.38 -5.226896472e+00 -4.634742410e+00 -4.187426633e+00 2.40 -5.214744683e+00 -4.745417792e+00 -4.348559247e+00 2.42 -5.194310751e+00 -4.839922673e+00 -4.490720799e+00 2.44 -5.166357767e+00 -4.919423139e+00 -4.615213564e+00 2.46 -5.131595255e+00 -4.985013115e+00 -4.723261544e+00 2.48 -5.090682612e+00 -5.037718606e+00 -4.816014950e+00 2.50 -5.044232330e+00 -5.078501685e+00 -4.894554430e+00 2.52 -4.992813022e+00 -5.108264253e+00 -4.959895053e+00 2.54 -4.936952261e+00 -5.127851585e+00 -5.012990086e+00 2.56 -4.877139240e+00 -5.138055671e+00 -5.054734541e+00 2.58 -4.813827267e+00 -5.139618360e+00 -5.085968535e+00 2.60 -4.747436111e+00 -5.133234331e+00 -5.107480458e+00 2.62 -4.678354190e+00 -5.119553887e+00 -5.120009963e+00 2.64 -4.606940635e+00 -5.099185587e+00 -5.124250783e+00 2.66 -4.533527214e+00 -5.072698729e+00 -5.120853399e+00 2.68 -4.458420145e+00 -5.040625688e+00 -5.110427550e+00 2.70 -4.381901790e+00 -5.003464117e+00 -5.093544603e+00 2.72 -4.304232241e+00 -4.961679026e+00 -5.070739790e+00 2.74 -4.225650812e+00 -4.915704731e+00 -5.042514318e+00 2.76 -4.146377431e+00 -4.865946703e+00 -5.009337363e+00 2.78 -4.066613948e+00 -4.812783295e+00 -4.971647944e+00 2.80 -3.986545360e+00 -4.756567380e+00 -4.929856696e+00 2.82 -3.906340956e+00 -4.697627889e+00 -4.884347542e+00 2.84 -3.826155392e+00 -4.636271260e+00 -4.835479269e+00 2.86 -3.746129692e+00 -4.572782803e+00 -4.783587014e+00 2.88 -3.666392197e+00 -4.507427985e+00 -4.728983666e+00 2.90 -3.587059439e+00 -4.440453639e+00 -4.671961190e+00 2.92 -3.508236968e+00 -4.372089106e+00 -4.612791869e+00 2.94 -3.430020126e+00 -4.302547305e+00 -4.551729487e+00 2.96 -3.352494766e+00 -4.232025746e+00 -4.489010428e+00 2.98 -3.275737928e+00 -4.160707478e+00 -4.424854730e+00 3.00 -3.199818472e+00 -4.088761987e+00 -4.359467064e+00 3.02 -3.124797669e+00 -4.016346036e+00 -4.293037663e+00 3.04 -3.050729750e+00 -3.943604458e+00 -4.225743201e+00 3.06 -2.977662430e+00 -3.870670905e+00 -4.157747613e+00 3.08 -2.905637381e+00 -3.797668549e+00 -4.089202876e+00 3.10 -2.834690692e+00 -3.724710739e+00 -4.020249740e+00 3.12 -2.764853283e+00 -3.651901631e+00 -3.951018417e+00 3.14 -2.696151306e+00 -3.579336765e+00 -3.881629234e+00 3.16 -2.628606505e+00 -3.507103619e+00 -3.812193243e+00 3.18 -2.562236564e+00 -3.435282128e+00 -3.742812800e+00 3.20 -2.497055427e+00 -3.363945167e+00 -3.673582106e+00 3.22 -2.433073596e+00 -3.293159014e+00 -3.604587724e+00 3.24 -2.370298407e+00 -3.222983775e+00 -3.535909054e+00 3.26 -2.308734296e+00 -3.153473793e+00 -3.467618794e+00 3.28 -2.248383035e+00 -3.084678026e+00 -3.399783361e+00 3.30 -2.189243961e+00 -3.016640408e+00 -3.332463299e+00 3.32 -2.131314187e+00 -2.949400181e+00 -3.265713653e+00 3.34 -2.074588796e+00 -2.882992215e+00 -3.199584330e+00 3.36 -2.019061025e+00 -2.817447304e+00 -3.134120430e+00 3.38 -1.964722431e+00 -2.752792441e+00 -3.069362565e+00 3.40 -1.911563054e+00 -2.689051085e+00 -3.005347154e+00 3.42 -1.859571559e+00 -2.626243408e+00 -2.942106704e+00 3.44 -1.808735376e+00 -2.564386519e+00 -2.879670069e+00 3.46 -1.759040822e+00 -2.503494688e+00 -2.818062702e+00 3.48 -1.710473222e+00 -2.443579546e+00 -2.757303310e+00 3.50 -1.663017017e+00 -2.384650279e+00 -2.697322603e+00 3.52 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-1.776630849e+00 3.88 -9.480912437e-01 -1.451684071e+00 -1.734265535e+00 3.90 -9.189163954e-01 -1.411904874e+00 -1.692779309e+00 3.92 -8.904478003e-01 -1.372977097e+00 -1.652162157e+00 3.94 -8.626661344e-01 -1.334886500e+00 -1.612403624e+00 3.96 -8.355522606e-01 -1.297618598e+00 -1.573492863e+00 3.98 -8.090872404e-01 -1.261158697e+00 -1.535418677e+00 4.00 -7.832523453e-01 -1.225491929e+00 -1.498169564e+00 4.02 -7.591872470e-01 -1.190603290e+00 -1.461733758e+00 4.04 -7.509169964e-01 -1.156477667e+00 -1.426099265e+00 4.06 -7.322509424e-01 -1.123099869e+00 -1.391253897e+00 4.08 -5.528276510e-01 -1.090454656e+00 -1.357185304e+00 4.10 -5.261344588e-01 -1.058526760e+00 -1.323881004e+00 4.12 -5.082016256e-01 -1.027300916e+00 -1.291328412e+00 4.14 -4.906616318e-01 -9.967618786e-01 -1.259514864e+00 4.16 -4.735044617e-01 -9.668944482e-01 -1.228427641e+00 4.18 -4.567203452e-01 -9.376834897e-01 -1.198053992e+00 4.20 -4.402997619e-01 -9.091139528e-01 -1.168381152e+00 4.22 -4.242334452e-01 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