# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Guo-J-Ward-L-Babuji-Y-et-al--Li-K-Cl # implementation = 2022--Guo-J--Li-K-Cl--LAMMPS--ipr1 # composition = 1733 # 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 2022-12-14 r A15--Cr3Si A15--Cr3Si D0_3--BiF3 D0_3--BiF3 L1_2--AuCu3 L1_2--AuCu3 0.50 nan nan nan nan nan nan 0.52 nan nan nan nan nan nan 0.54 nan nan nan nan nan nan 0.56 nan nan nan nan nan nan 0.58 nan nan nan nan nan nan 0.60 nan nan nan nan nan nan 0.62 nan nan nan nan nan nan 0.64 nan nan nan nan nan nan 0.66 nan nan nan nan nan nan 0.68 nan nan nan nan nan nan 0.70 nan nan nan nan nan nan 0.72 nan nan nan nan nan nan 0.74 nan nan nan nan nan nan 0.76 nan nan nan nan nan nan 0.78 nan nan nan nan nan nan 0.80 nan nan nan nan nan nan 0.82 nan nan nan nan nan nan 0.84 nan nan nan nan nan nan 0.86 nan nan nan nan nan nan 0.88 nan nan nan nan nan nan 0.90 nan nan nan nan nan nan 0.92 nan nan nan nan nan nan 0.94 nan nan nan nan nan nan 0.96 nan nan nan nan nan nan 0.98 nan nan nan nan nan nan 1.00 nan nan nan nan nan nan 1.02 nan nan nan nan nan nan 1.04 nan nan nan nan nan nan 1.06 nan nan nan nan nan nan 1.08 nan nan nan nan nan nan 1.10 nan nan nan nan nan nan 1.12 nan nan 1.486224961e+02 nan nan nan 1.14 nan nan 1.393056148e+02 nan 4.876652020e+01 1.532400657e+02 1.16 nan nan 1.306466127e+02 nan 4.516941992e+01 1.440151981e+02 1.18 nan nan 1.226001010e+02 nan 4.179837512e+01 1.354248922e+02 1.20 nan nan 1.150896904e+02 nan 3.862976598e+01 1.273761841e+02 1.22 nan nan 1.080844405e+02 nan 3.568430243e+01 1.198201346e+02 1.24 nan nan 1.015130638e+02 nan 3.292697955e+01 1.126991200e+02 1.26 nan nan 9.530735477e+01 nan 3.034360847e+01 1.059677551e+02 1.28 nan nan 8.941775051e+01 nan 2.791609850e+01 9.960536627e+01 1.30 nan nan 8.383887973e+01 nan 2.563260371e+01 9.361396649e+01 1.32 nan nan 7.859998125e+01 nan 2.347877007e+01 8.797114497e+01 1.34 nan nan 7.370335930e+01 nan 2.143932042e+01 8.266727512e+01 1.36 nan nan 6.912476407e+01 nan 1.949883785e+01 7.768740669e+01 1.38 nan nan 6.485989124e+01 nan 1.766951278e+01 7.302263875e+01 1.40 nan nan 6.087844333e+01 nan 1.597990019e+01 6.868645016e+01 1.42 nan nan 5.716191088e+01 nan 1.441875974e+01 6.464478793e+01 1.44 nan nan 5.369188695e+01 nan 1.297631963e+01 6.087033095e+01 1.46 nan nan 5.045044913e+01 nan 1.165541961e+01 5.733139088e+01 1.48 2.401699512e+00 nan 4.741348485e+01 nan 1.044844791e+01 5.399979848e+01 1.50 1.721576234e+00 2.828368460e+01 4.454513036e+01 nan 9.349034800e+00 5.085974794e+01 1.52 1.108695653e+00 2.623686982e+01 4.182238639e+01 nan 8.352107325e+00 4.790059960e+01 1.54 5.533818259e-01 2.430310327e+01 3.923683101e+01 nan 7.436359758e+00 4.509748310e+01 1.56 3.958481375e-02 2.247854582e+01 3.677516559e+01 nan 6.591531139e+00 4.242746511e+01 1.58 -4.455815153e-01 2.076371684e+01 3.442413636e+01 nan 5.803227388e+00 3.989194817e+01 1.60 -9.074270355e-01 1.916259622e+01 3.217762324e+01 nan 5.057149461e+00 3.749287503e+01 1.62 -1.340494620e+00 1.768313195e+01 3.003398802e+01 nan 4.344094344e+00 3.523161309e+01 1.64 -1.738224917e+00 1.631150634e+01 2.799046647e+01 nan 3.657483125e+00 3.310513389e+01 1.66 -2.098511783e+00 1.503521975e+01 2.605388342e+01 1.176457601e+00 3.004175713e+00 3.110105457e+01 1.68 -2.424146046e+00 1.384229020e+01 2.423600174e+01 nan 2.399976588e+00 2.920760070e+01 1.70 -2.719254087e+00 1.272162778e+01 2.254059815e+01 8.609034978e-02 1.835577855e+00 2.741278211e+01 1.72 -2.984042839e+00 1.166555314e+01 2.096396123e+01 nan 1.305264564e+00 2.570621996e+01 1.74 -3.215581168e+00 1.066830877e+01 1.949076277e+01 -9.190390376e-01 8.076693979e-01 2.407610792e+01 1.76 -3.409199144e+00 9.727642946e+00 1.810942151e+01 -1.364321107e+00 3.412344645e-01 2.251922584e+01 1.78 -3.563497064e+00 8.833999443e+00 1.681521826e+01 -1.757438933e+00 -9.565409201e-02 2.103400133e+01 1.80 -3.682845017e+00 7.980665190e+00 1.559901594e+01 -2.101239767e+00 -5.059012431e-01 1.961530605e+01 1.82 -3.773758705e+00 7.167734968e+00 1.445212907e+01 -2.399614263e+00 -8.883470274e-01 1.825993746e+01 1.84 -3.842376631e+00 6.394918422e+00 1.336495217e+01 -2.656920233e+00 -1.248136606e+00 1.696831381e+01 1.86 -3.895271269e+00 5.661651365e+00 1.233130095e+01 -2.880699545e+00 -1.590696769e+00 1.574110977e+01 1.88 -3.940068911e+00 4.963076904e+00 1.134793132e+01 -3.079411161e+00 -1.912292898e+00 1.458695443e+01 1.90 -3.981115785e+00 4.294834695e+00 1.041384206e+01 -3.260761413e+00 -2.208855133e+00 1.350357267e+01 1.92 -4.019549486e+00 3.653715789e+00 9.531471227e+00 -3.428750207e+00 -2.485713869e+00 1.248193941e+01 1.94 -4.051637740e+00 3.035132442e+00 8.704864815e+00 -3.582539529e+00 -2.745534168e+00 1.151511599e+01 1.96 -4.074813806e+00 2.435119201e+00 7.930284428e+00 -3.724833409e+00 -2.988644804e+00 1.059633929e+01 1.98 -4.089615397e+00 1.855701714e+00 7.203093787e+00 -3.854598905e+00 -3.215578354e+00 9.716876776e+00 2.00 -4.096061966e+00 1.298686940e+00 6.510160157e+00 -3.967834064e+00 -3.418775486e+00 8.867737858e+00 2.02 -4.096915405e+00 7.668602101e-01 5.843422219e+00 -4.065108558e+00 -3.594642058e+00 8.047107171e+00 2.04 -4.095727194e+00 2.627093368e-01 5.199395614e+00 -4.147551666e+00 -3.741438457e+00 7.256481768e+00 2.06 -4.095637651e+00 -2.122617762e-01 4.578013236e+00 -4.214742327e+00 -3.860904105e+00 6.495654352e+00 2.08 -4.099088257e+00 -6.571258913e-01 3.981272685e+00 -4.265404329e+00 -3.956679940e+00 5.763983830e+00 2.10 -4.107699965e+00 -1.071094284e+00 3.410897873e+00 -4.298119556e+00 -4.033723745e+00 5.060735423e+00 2.12 -4.119902667e+00 -1.455005716e+00 2.862225928e+00 -4.309826365e+00 -4.097157226e+00 4.384755338e+00 2.14 -4.134794690e+00 -1.807509468e+00 2.333095822e+00 -4.302089190e+00 -4.152650851e+00 3.737100177e+00 2.16 -4.151795973e+00 -2.126958229e+00 1.822773307e+00 -4.277961578e+00 -4.204783904e+00 3.120880966e+00 2.18 -4.168010673e+00 -2.415369737e+00 1.329143381e+00 -4.242894421e+00 -4.256111048e+00 2.540461628e+00 2.20 -4.182946380e+00 -2.679910194e+00 8.506493905e-01 -4.202984719e+00 -4.307280397e+00 2.000297146e+00 2.22 -4.195945186e+00 -2.928057740e+00 3.876759826e-01 -4.163693463e+00 -4.355446543e+00 1.504711785e+00 2.24 -4.204280450e+00 -3.162829422e+00 -5.700399446e-02 -4.128992388e+00 -4.399721314e+00 1.052297595e+00 2.26 -4.208119287e+00 -3.385604761e+00 -4.789748095e-01 -4.101059875e+00 -4.436154300e+00 6.306899079e-01 2.28 -4.207428939e+00 -3.596799412e+00 -8.738857558e-01 -4.080789874e+00 -4.461411659e+00 2.327567646e-01 2.30 -4.202072785e+00 -3.796239784e+00 -1.239762130e+00 -4.068738023e+00 -4.476897735e+00 -1.441670248e-01 2.32 -4.191941041e+00 -3.983605753e+00 -1.578947930e+00 -4.061128950e+00 -4.483660053e+00 -5.017992071e-01 2.34 -4.177081283e+00 -4.158785058e+00 -1.891666975e+00 -4.056394531e+00 -4.482405044e+00 -8.409869580e-01 2.36 -4.157799065e+00 -4.322050036e+00 -2.179635052e+00 -4.054860021e+00 -4.473577767e+00 -1.161956836e+00 2.38 -4.134712462e+00 -4.474046279e+00 -2.448228341e+00 -4.053384082e+00 -4.457501479e+00 -1.464664358e+00 2.40 -4.108756923e+00 -4.615630068e+00 -2.699061395e+00 -4.051217379e+00 -4.434558919e+00 -1.749150598e+00 2.42 -4.081142792e+00 -4.747613674e+00 -2.932742926e+00 -4.048770059e+00 -4.405367201e+00 -2.015852776e+00 2.44 -4.053268934e+00 -4.870500130e+00 -3.149840625e+00 -4.046510831e+00 -4.370181093e+00 -2.266957588e+00 2.46 -4.026598761e+00 -4.984310167e+00 -3.350922874e+00 -4.044943991e+00 -4.330297045e+00 -2.504468973e+00 2.48 -4.001778117e+00 -5.087879398e+00 -3.536163164e+00 -4.043583365e+00 -4.286167872e+00 -2.728523944e+00 2.50 -3.979290436e+00 -5.180048238e+00 -3.706188243e+00 -4.042076941e+00 -4.238397018e+00 -2.939558349e+00 2.52 -3.960123194e+00 -5.260567023e+00 -3.862432028e+00 -4.041097774e+00 -4.189107409e+00 -3.139043312e+00 2.54 -3.944464326e+00 -5.329722663e+00 -4.006515514e+00 -4.041244116e+00 -4.140041427e+00 -3.327706024e+00 2.56 -3.931948801e+00 -5.388470772e+00 -4.140199206e+00 -4.043033898e+00 -4.092430603e+00 -3.505387210e+00 2.58 -3.924068299e+00 -5.438136598e+00 -4.265642599e+00 -4.046036688e+00 -4.046984164e+00 -3.671190709e+00 2.60 -3.921860551e+00 -5.481384590e+00 -4.384738075e+00 -4.047138745e+00 -4.004006821e+00 -3.823896141e+00 2.62 -3.924046063e+00 -5.520203073e+00 -4.500248363e+00 -4.047055064e+00 -3.963669867e+00 -3.962545412e+00 2.64 -3.930487861e+00 -5.555401906e+00 -4.614227933e+00 -4.046780410e+00 -3.926478483e+00 -4.087129969e+00 2.66 -3.939460315e+00 -5.587090669e+00 -4.727342930e+00 -4.046914134e+00 -3.892687723e+00 -4.200161588e+00 2.68 -3.949167277e+00 -5.615666259e+00 -4.838836774e+00 -4.047590170e+00 -3.859240944e+00 -4.306586698e+00 2.70 -3.959056717e+00 -5.641029370e+00 -4.946897847e+00 -4.048503076e+00 -3.826450312e+00 -4.407028201e+00 2.72 -3.968268721e+00 -5.662809926e+00 -5.049300035e+00 -4.049048450e+00 -3.795057000e+00 -4.501730327e+00 2.74 -3.975506769e+00 -5.680559479e+00 -5.144049494e+00 -4.048536508e+00 -3.765815435e+00 -4.590972666e+00 2.76 -3.979046107e+00 -5.693797838e+00 -5.229795262e+00 -4.046398396e+00 -3.739476098e+00 -4.675086692e+00 2.78 -3.977657263e+00 -5.703148417e+00 -5.305920977e+00 -4.042316040e+00 -3.716763711e+00 -4.754455053e+00 2.80 -3.970469251e+00 -5.709827804e+00 -5.372401742e+00 -4.036252775e+00 -3.698353538e+00 -4.829497327e+00 2.82 -3.957098067e+00 -5.715379398e+00 -5.429581981e+00 -4.028405645e+00 -3.684848895e+00 -4.900645678e+00 2.84 -3.937701595e+00 -5.721393090e+00 -5.478001740e+00 -4.019119253e+00 -3.676761777e+00 -4.968314989e+00 2.86 -3.912623074e+00 -5.729087882e+00 -5.518325352e+00 -4.008799539e+00 -3.673051399e+00 -5.032292031e+00 2.88 -3.882534828e+00 -5.739261018e+00 -5.551359355e+00 -3.997856445e+00 -3.672843202e+00 -5.092808596e+00 2.90 -3.848647373e+00 -5.752339184e+00 -5.578108807e+00 -3.986693450e+00 -3.676966146e+00 -5.150930379e+00 2.92 -3.812251184e+00 -5.768201104e+00 -5.599816278e+00 -3.975748474e+00 -3.686015660e+00 -5.207440370e+00 2.94 -3.774626642e+00 -5.786249880e+00 -5.617951592e+00 -3.965575002e+00 -3.700235445e+00 -5.262703329e+00 2.96 -3.736996970e+00 -5.805539402e+00 -5.634162041e+00 -3.956941913e+00 -3.719378318e+00 -5.316603013e+00 2.98 -3.700265927e+00 -5.825393177e+00 -5.649368992e+00 -3.949856661e+00 -3.741880086e+00 -5.369651637e+00 3.00 -3.665207465e+00 -5.845040874e+00 -5.663780155e+00 -3.943988604e+00 -3.765969521e+00 -5.421743267e+00 3.02 -3.632710252e+00 -5.863274089e+00 -5.677847703e+00 -3.939668047e+00 -3.790446677e+00 -5.471319635e+00 3.04 -3.603556193e+00 -5.879097421e+00 -5.691300576e+00 -3.936458772e+00 -3.813986773e+00 -5.516915120e+00 3.06 -3.578427189e+00 -5.891867801e+00 -5.704509037e+00 -3.934063881e+00 -3.835323187e+00 -5.557465791e+00 3.08 -3.557905784e+00 -5.901343141e+00 -5.718290811e+00 -3.932389796e+00 -3.853387856e+00 -5.592447748e+00 3.10 -3.542467047e+00 -5.907634572e+00 -5.733498073e+00 -3.931262658e+00 -3.867376755e+00 -5.621840212e+00 3.12 -3.532460200e+00 -5.911090266e+00 -5.748035018e+00 -3.927199839e+00 -3.876745189e+00 -5.645982479e+00 3.14 -3.528082176e+00 -5.912158738e+00 -5.761301448e+00 -3.919203459e+00 -3.881167034e+00 -5.665415095e+00 3.16 -3.529349433e+00 -5.911278416e+00 -5.773241853e+00 -3.907259734e+00 -3.880499994e+00 -5.680768525e+00 3.18 -3.534951124e+00 -5.909236963e+00 -5.783782727e+00 -3.891548531e+00 -3.874785821e+00 -5.692716205e+00 3.20 -3.542050961e+00 -5.907242063e+00 -5.792906236e+00 -3.872437283e+00 -3.864289065e+00 -5.701970500e+00 3.22 -3.550103712e+00 -5.905592293e+00 -5.800701588e+00 -3.850445438e+00 -3.849551710e+00 -5.709283566e+00 3.24 -3.558611024e+00 -5.904565254e+00 -5.807380293e+00 -3.826188391e+00 -3.831425117e+00 -5.715421956e+00 3.26 -3.567103338e+00 -5.904490720e+00 -5.813254026e+00 -3.800314495e+00 -3.811043458e+00 -5.721106367e+00 3.28 -3.575243237e+00 -5.905819643e+00 -5.818684881e+00 -3.773448337e+00 -3.789725315e+00 -5.726933003e+00 3.30 -3.582330471e+00 -5.908364019e+00 -5.824023738e+00 -3.746149308e+00 -3.768822092e+00 -5.733307276e+00 3.32 -3.586874287e+00 -5.910865083e+00 -5.829552552e+00 -3.718888868e+00 -3.749557111e+00 -5.740418323e+00 3.34 -3.588347366e+00 -5.913400462e+00 -5.835442508e+00 -3.692045114e+00 -3.732905456e+00 -5.748269016e+00 3.36 -3.586336380e+00 -5.916049926e+00 -5.841734675e+00 -3.665910342e+00 -3.719552195e+00 -5.756760869e+00 3.38 -3.580539123e+00 -5.918839487e+00 -5.848344656e+00 -3.640706271e+00 -3.709945267e+00 -5.765824233e+00 3.40 -3.570786353e+00 -5.921733033e+00 -5.855088410e+00 -3.616601886e+00 -3.704440335e+00 -5.775582407e+00 3.42 -3.557056350e+00 -5.924629825e+00 -5.861723028e+00 -3.593729933e+00 -3.703492267e+00 -5.786523446e+00 3.44 -3.539556471e+00 -5.927288986e+00 -5.867993860e+00 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