# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Liang-A-Goodelman-D-C-Hodge-A-M-et-al--Fe-Ni-Cr-Co-Ti # implementation = 2023--Liang-A--Fe-Ni-Cr-Co-Ti--LAMMPS--ipr1 # composition = Co3Ti # 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 2024-03-01 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 -3.194688481e+02 nan nan 0.92 -3.012823672e+02 nan nan 0.94 -2.840657756e+02 nan nan 0.96 -2.668763935e+02 nan nan 0.98 -2.497031371e+02 nan nan 1.00 -2.331313041e+02 nan nan 1.02 -2.174265104e+02 -2.840862633e+02 -3.015670715e+02 1.04 -2.026941547e+02 -2.682259948e+02 -2.850303937e+02 1.06 -1.892582418e+02 -2.536482609e+02 -2.698237521e+02 1.08 -1.777761156e+02 -2.402592307e+02 -2.559091809e+02 1.10 -1.685442606e+02 -2.279195566e+02 -2.432959881e+02 1.12 -1.610705339e+02 -2.162979024e+02 -2.319593165e+02 1.14 -1.547937707e+02 -2.052160521e+02 -2.217859212e+02 1.16 -1.494914861e+02 -1.948265900e+02 -2.124449363e+02 1.18 -1.449000995e+02 -1.853024253e+02 -2.038430969e+02 1.20 -1.404024984e+02 -1.766260428e+02 -1.960902888e+02 1.22 -1.356206942e+02 -1.687731944e+02 -1.891079942e+02 1.24 -1.305667328e+02 -1.616380142e+02 -1.826389447e+02 1.26 -1.253814688e+02 -1.549209092e+02 -1.765049000e+02 1.28 -1.201731582e+02 -1.483298355e+02 -1.704607840e+02 1.30 -1.149449605e+02 -1.418668635e+02 -1.642429398e+02 1.32 -1.096935767e+02 -1.357333063e+02 -1.577865501e+02 1.34 -1.044117592e+02 -1.299747959e+02 -1.511625618e+02 1.36 -9.899732735e+01 -1.244930059e+02 -1.443484682e+02 1.38 -9.333046359e+01 -1.192423289e+02 -1.372574291e+02 1.40 -8.742163233e+01 -1.142474931e+02 -1.299061985e+02 1.42 -8.144228735e+01 -1.095285110e+02 -1.224480383e+02 1.44 -7.553458891e+01 -1.050658968e+02 -1.150862748e+02 1.46 -6.966822946e+01 -1.007177529e+02 -1.079408731e+02 1.48 -6.374397676e+01 -9.628869108e+01 -1.010677493e+02 1.50 -5.773511323e+01 -9.164791350e+01 -9.452781400e+01 1.52 -5.172720189e+01 -8.678905964e+01 -8.836192980e+01 1.54 -4.584622639e+01 -8.182491828e+01 -8.255107635e+01 1.56 -4.016227389e+01 -7.687358858e+01 -7.703079660e+01 1.58 -3.470413158e+01 -7.200034296e+01 -7.174608805e+01 1.60 -2.951444826e+01 -6.722306546e+01 -6.671551691e+01 1.62 -2.466312057e+01 -6.253833313e+01 -6.200727026e+01 1.64 -2.022797695e+01 -5.792691702e+01 -5.768979754e+01 1.66 -1.626293972e+01 -5.336215949e+01 -5.377746640e+01 1.68 -1.279559998e+01 -4.881570431e+01 -5.019605082e+01 1.70 -9.843428628e+00 -4.429218543e+01 -4.683007165e+01 1.72 -7.380523521e+00 -3.983684470e+01 -4.357450178e+01 1.74 -5.334633546e+00 -3.551148529e+01 -4.036875287e+01 1.76 -3.632945974e+00 -3.138645301e+01 -3.722931193e+01 1.78 -2.493326197e+00 -2.750540734e+01 -3.422293023e+01 1.80 -1.922972108e+00 -2.389281124e+01 -3.140980906e+01 1.82 -1.770190331e+00 -2.057064268e+01 -2.881941606e+01 1.84 -1.856426643e+00 -1.755595141e+01 -2.644801308e+01 1.86 -2.073720992e+00 -1.484443607e+01 -2.426289219e+01 1.88 -2.346929694e+00 -1.239139456e+01 -2.222047561e+01 1.90 -2.622970700e+00 -1.012691353e+01 -2.027484675e+01 1.92 -2.869795296e+00 -7.984187220e+00 -1.839240411e+01 1.94 -3.071121934e+00 -6.022551469e+00 -1.653000917e+01 1.96 -3.227191027e+00 -4.296902336e+00 -1.463785814e+01 1.98 -3.348530867e+00 -3.032412450e+00 -1.275558611e+01 2.00 -3.448714256e+00 -2.179804104e+00 -1.091290043e+01 2.02 -3.538007419e+00 -1.653119308e+00 -9.127953574e+00 2.04 -3.619675806e+00 -1.369823320e+00 -7.511780462e+00 2.06 -3.693384003e+00 -1.258533197e+00 -6.265103652e+00 2.08 -3.757486743e+00 -1.267918114e+00 -5.336755452e+00 2.10 -3.811998557e+00 -1.366009193e+00 -4.674641816e+00 2.12 -3.858344207e+00 -1.533608723e+00 -4.229690246e+00 2.14 -3.897562623e+00 -1.757029191e+00 -3.954812312e+00 2.16 -3.926875707e+00 -2.021919709e+00 -3.805643007e+00 2.18 -3.946103301e+00 -2.310912809e+00 -3.743882741e+00 2.20 -3.958978034e+00 -2.603292646e+00 -3.738785257e+00 2.22 -3.971141905e+00 -2.880797785e+00 -3.767135206e+00 2.24 -3.989484410e+00 -3.132492306e+00 -3.814519026e+00 2.26 -4.015193042e+00 -3.352097367e+00 -3.870805381e+00 2.28 -4.046657298e+00 -3.536293156e+00 -3.927137385e+00 2.30 -4.082228365e+00 -3.684742828e+00 -3.975294500e+00 2.32 -4.119120379e+00 -3.798632533e+00 -4.008121535e+00 2.34 -4.153159618e+00 -3.883674368e+00 -4.021384666e+00 2.36 -4.179348773e+00 -3.948271772e+00 -4.022131271e+00 2.38 -4.194331815e+00 -4.001851598e+00 -4.021384950e+00 2.40 -4.199026482e+00 -4.052915286e+00 -4.027452592e+00 2.42 -4.194525575e+00 -4.106345371e+00 -4.041984714e+00 2.44 -4.181614751e+00 -4.160750249e+00 -4.062070488e+00 2.46 -4.160848804e+00 -4.213556932e+00 -4.085542055e+00 2.48 -4.132771501e+00 -4.262139917e+00 -4.110201427e+00 2.50 -4.098151779e+00 -4.304270727e+00 -4.134285191e+00 2.52 -4.057797190e+00 -4.338851061e+00 -4.156039967e+00 2.54 -4.012532090e+00 -4.365347653e+00 -4.174042326e+00 2.56 -3.963280186e+00 -4.383060051e+00 -4.187526370e+00 2.58 -3.910845233e+00 -4.391673958e+00 -4.196401950e+00 2.60 -3.856052248e+00 -4.391753061e+00 -4.201276317e+00 2.62 -3.799765276e+00 -4.383815013e+00 -4.203097843e+00 2.64 -3.742419850e+00 -4.368226703e+00 -4.202105434e+00 2.66 -3.683721475e+00 -4.345216865e+00 -4.198015935e+00 2.68 -3.623190772e+00 -4.314851173e+00 -4.190375337e+00 2.70 -3.560326667e+00 -4.277420422e+00 -4.179102461e+00 2.72 -3.494693719e+00 -4.233515540e+00 -4.164809337e+00 2.74 -3.426076353e+00 -4.183792571e+00 -4.148081981e+00 2.76 -3.354302989e+00 -4.129071806e+00 -4.129166408e+00 2.78 -3.279217087e+00 -4.070368333e+00 -4.107877079e+00 2.80 -3.200848306e+00 -4.008836568e+00 -4.083924195e+00 2.82 -3.119468264e+00 -3.945632763e+00 -4.057028830e+00 2.84 -3.035570935e+00 -3.881654215e+00 -4.026929865e+00 2.86 -2.949862794e+00 -3.817367441e+00 -3.993582687e+00 2.88 -2.863165207e+00 -3.752709050e+00 -3.957136115e+00 2.90 -2.776291022e+00 -3.687287552e+00 -3.917819353e+00 2.92 -2.689950041e+00 -3.620707893e+00 -3.875900900e+00 2.94 -2.604677636e+00 -3.552516861e+00 -3.831304729e+00 2.96 -2.520813704e+00 -3.482398703e+00 -3.783313282e+00 2.98 -2.438600840e+00 -3.410331989e+00 -3.731350644e+00 3.00 -2.358204415e+00 -3.336574927e+00 -3.675179754e+00 3.02 -2.279730959e+00 -3.261589061e+00 -3.614872748e+00 3.04 -2.203221515e+00 -3.185948470e+00 -3.550843205e+00 3.06 -2.128755578e+00 -3.110154009e+00 -3.483837926e+00 3.08 -2.056499772e+00 -3.034437683e+00 -3.414714849e+00 3.10 -1.986736818e+00 -2.958840096e+00 -3.344261319e+00 3.12 -1.919820338e+00 -2.883313111e+00 -3.273227965e+00 3.14 -1.856024634e+00 -2.807860318e+00 -3.202202041e+00 3.16 -1.795464710e+00 -2.732520970e+00 -3.131497081e+00 3.18 -1.738141491e+00 -2.657369465e+00 -3.061111827e+00 3.20 -1.683947616e+00 -2.582591250e+00 -2.990733692e+00 3.22 -1.632680490e+00 -2.508370906e+00 -2.920027523e+00 3.24 -1.584086216e+00 -2.434887683e+00 -2.848728890e+00 3.26 -1.537896318e+00 -2.362384784e+00 -2.776696584e+00 3.28 -1.493832966e+00 -2.291118788e+00 -2.703955922e+00 3.30 -1.451653025e+00 -2.221314523e+00 -2.630682273e+00 3.32 -1.411151467e+00 -2.153220174e+00 -2.557156483e+00 3.34 -1.372099925e+00 -2.087041717e+00 -2.483741211e+00 3.36 -1.334254671e+00 -2.022884046e+00 -2.410827495e+00 3.38 -1.297386759e+00 -1.960726202e+00 -2.338733590e+00 3.40 -1.261270343e+00 -1.900450376e+00 -2.267676250e+00 3.42 -1.225684740e+00 -1.841919967e+00 -2.197842693e+00 3.44 -1.190447141e+00 -1.784960138e+00 -2.129379419e+00 3.46 -1.155451169e+00 -1.729413591e+00 -2.062288467e+00 3.48 -1.120644949e+00 -1.675187795e+00 -1.996539204e+00 3.50 -1.085990513e+00 -1.622273662e+00 -1.932131156e+00 3.52 -1.051454107e+00 -1.570721097e+00 -1.869088516e+00 3.54 -1.017005730e+00 -1.520607081e+00 -1.807447490e+00 3.56 -9.826187076e-01 -1.472019731e+00 -1.747277768e+00 3.58 -9.482693529e-01 -1.425041190e+00 -1.688707929e+00 3.60 -9.139507724e-01 -1.379732205e+00 -1.631888077e+00 3.62 -8.796872966e-01 -1.336142354e+00 -1.576981598e+00 3.64 -8.455067000e-01 -1.294309488e+00 -1.524145724e+00 3.66 -8.114301207e-01 -1.254271931e+00 -1.473489271e+00 3.68 -7.774784966e-01 -1.216064154e+00 -1.425114414e+00 3.70 -7.436742702e-01 -1.179707532e+00 -1.379104679e+00 3.72 -7.100616792e-01 -1.145173605e+00 -1.335476342e+00 3.74 -6.767125235e-01 -1.112362345e+00 -1.294179853e+00 3.76 -6.437163082e-01 -1.081152338e+00 -1.255144096e+00 3.78 -6.112094192e-01 -1.051408948e+00 -1.218281272e+00 3.80 -5.793451339e-01 -1.022985440e+00 -1.183481093e+00 3.82 -5.482800673e-01 -9.957241637e-01 -1.150604713e+00 3.84 -5.181237628e-01 -9.694579170e-01 -1.119479407e+00 3.86 -4.889316762e-01 -9.440162550e-01 -1.089901623e+00 3.88 -4.607705286e-01 -9.192727764e-01 -1.061692630e+00 3.90 -4.337073974e-01 -8.951254389e-01 -1.034683414e+00 3.92 -4.077875221e-01 -8.714724780e-01 -1.008701419e+00 3.94 -3.830487830e-01 -8.482198219e-01 -9.835949846e-01 3.96 -3.595262537e-01 -8.252894327e-01 -9.592282088e-01 3.98 -3.372510210e-01 -8.026094675e-01 -9.354805766e-01 4.00 -3.162503457e-01 -7.801132886e-01 -9.122478467e-01 4.02 -2.965468236e-01 -7.577451735e-01 -8.894471635e-01 4.04 -2.781584319e-01 -7.354703463e-01 -8.670277477e-01 4.06 -2.611002165e-01 -7.132628254e-01 -8.449481699e-01 4.08 -2.453964563e-01 -6.911085265e-01 -8.231686510e-01 4.10 -2.310717456e-01 -6.690068403e-01 -8.016493355e-01 4.12 -2.181444559e-01 -6.469638215e-01 -7.803501839e-01 4.14 -2.066248992e-01 -6.249842442e-01 -7.592400430e-01 4.16 -1.965142556e-01 -6.030663086e-01 -7.382912958e-01 4.18 -1.878016665e-01 -5.812128987e-01 -7.174775255e-01 4.20 -1.804653619e-01 -5.594403868e-01 -6.967851204e-01 4.22 -1.744894282e-01 -5.378124517e-01 -6.762645684e-01 4.24 -1.698470601e-01 -5.164112851e-01 -6.559881950e-01 4.26 -1.664826145e-01 -4.953227494e-01 -6.360285785e-01 4.28 -1.642456069e-01 -4.746264283e-01 -6.164465895e-01 4.30 -1.629101479e-01 -4.543656295e-01 -5.972528469e-01 4.32 -1.622259878e-01 -4.345714886e-01 -5.784415511e-01 4.34 -1.619246641e-01 -4.152725904e-01 -5.600028340e-01 4.36 -1.617273769e-01 -3.965118612e-01 -5.419222924e-01 4.38 -1.613561592e-01 -3.783482312e-01 -5.241824098e-01 4.40 -1.605482423e-01 -3.608353110e-01 -5.067612570e-01 4.42 -1.590714841e-01 -3.440209944e-01 -4.896339684e-01 4.44 -1.567795589e-01 -3.279455804e-01 -4.727721640e-01 4.46 -1.538088636e-01 -3.126412303e-01 -4.561447035e-01 4.48 -1.502948594e-01 -2.981305003e-01 -4.397171912e-01 4.50 -1.463090550e-01 -2.844252880e-01 -4.234528223e-01 4.52 -1.418861905e-01 -2.715194210e-01 -4.073120930e-01 4.54 -1.370088103e-01 -2.593511859e-01 -3.912613942e-01 4.56 -1.316205504e-01 -2.478460025e-01 -3.752984361e-01 4.58 -1.256410892e-01 -2.369236261e-01 -3.594294954e-01 4.60 -1.189952205e-01 -2.264944045e-01 -3.436609390e-01 4.62 -1.116441739e-01 -2.164626546e-01 -3.279999297e-01 4.64 -1.036129513e-01 -2.067308708e-01 -3.124540473e-01 4.66 -9.500872529e-02 -1.972045781e-01 -2.970314693e-01 4.68 -8.601657565e-02 -1.877982454e-01 -2.817415555e-01 4.70 -7.687733145e-02 -1.784421459e-01 -2.665976688e-01 4.72 -6.784806414e-02 -1.690917162e-01 -2.516252367e-01 4.74 -5.915878503e-02 -1.597237205e-01 -2.368530699e-01 4.76 -5.098524060e-02 -1.503348750e-01 -2.223104823e-01 4.78 -4.344508649e-02 -1.409303057e-01 -2.080138684e-01 4.80 -3.658064585e-02 -1.315259545e-01 -1.939678373e-01 4.82 -3.037261171e-02 -1.221584728e-01 -1.801769554e-01 4.84 -2.476659145e-02 -1.128718002e-01 -1.666474425e-01 4.86 -1.969943221e-02 -1.037104061e-01 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