# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Groger-R-Vitek-V-Dlouhy-A--Co-Cr-Fe-Mn-Ni # implementation = 2020--Groger-R--Co-Cr-Fe-Mn-Ni--LAMMPS--ipr1 # composition = CoCr3 # 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 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 3.597294661e+04 nan nan 1.02 2.831535848e+04 nan nan 1.04 2.238687274e+04 nan nan 1.06 1.777489647e+04 nan nan 1.08 1.417045446e+04 nan nan 1.10 1.134090685e+04 2.863378732e+04 nan 1.12 9.110170052e+03 2.302376475e+04 3.070983764e+04 1.14 7.344294591e+03 1.858061097e+04 2.478917736e+04 1.16 5.940888397e+03 1.504755869e+04 2.008069465e+04 1.18 4.821314847e+03 1.222737818e+04 1.632176091e+04 1.20 3.924908791e+03 9.967885598e+03 1.330972233e+04 1.22 3.204664360e+03 8.151141966e+03 1.088751851e+04 1.24 2.624006882e+03 6.685360617e+03 8.932910138e+03 1.26 2.154361709e+03 5.498816846e+03 7.350371024e+03 1.28 1.773317464e+03 4.535241407e+03 6.064955418e+03 1.30 1.463229119e+03 3.750320174e+03 5.017638276e+03 1.32 1.210153886e+03 3.109026128e+03 4.161760807e+03 1.34 1.003035427e+03 2.583574224e+03 3.460308133e+03 1.36 8.330757115e+02 2.151846761e+03 2.883813227e+03 1.38 6.932505702e+02 1.796178790e+03 2.408739684e+03 1.40 5.779335166e+02 1.502416203e+03 2.016226922e+03 1.42 4.826040188e+02 1.259181647e+03 1.691113131e+03 1.44 4.036196894e+02 1.057301607e+03 1.421172918e+03 1.46 3.380366490e+02 8.893582080e+02 1.196519775e+03 1.48 2.834686396e+02 7.493361765e+02 1.009135174e+03 1.50 2.379763575e+02 6.323443622e+02 8.524975655e+02 1.52 1.999793404e+02 5.343944385e+02 7.212886943e+02 1.54 1.681860154e+02 4.522257388e+02 6.111599709e+02 1.56 1.415384699e+02 3.831655975e+02 5.185459776e+02 1.58 1.191683409e+02 3.250177718e+02 4.405166355e+02 1.60 1.003611815e+02 2.759735590e+02 3.746580734e+02 1.62 8.452751686e+01 2.345396909e+02 3.189771159e+02 1.64 7.117980152e+01 1.994799815e+02 2.718237582e+02 1.66 5.991418221e+01 1.697691085e+02 2.318293592e+02 1.68 5.039550647e+01 1.445549166e+02 1.978562945e+02 1.70 4.234506513e+01 1.231277216e+02 1.689569650e+02 1.72 3.553038562e+01 1.048954097e+02 1.443405423e+02 1.74 2.975725482e+01 8.936309101e+01 1.233453850e+02 1.76 2.486326884e+01 7.611622703e+01 1.054170310e+02 1.78 2.071241719e+01 6.480673622e+01 9.009007674e+01 1.80 1.719065582e+01 5.514194967e+01 7.697321682e+01 1.82 1.420217328e+01 4.687546574e+01 6.573694973e+01 1.84 1.166613879e+01 3.979937878e+01 5.610342747e+01 1.86 9.514279541e+00 3.373804305e+01 4.783763120e+01 1.88 7.688916377e+00 2.854291987e+01 4.074023622e+01 1.90 6.141305053e+00 2.408824725e+01 3.464222488e+01 1.92 4.830244212e+00 2.026743554e+01 2.940009345e+01 1.94 3.720842374e+00 1.698986969e+01 2.489168769e+01 1.96 2.783541912e+00 1.417824218e+01 2.101291609e+01 1.98 1.993207853e+00 1.176641852e+01 1.767512643e+01 2.00 1.328352945e+00 9.697924539e+00 1.480270683e+01 2.02 7.705813254e-01 7.924524597e+00 1.233093924e+01 2.04 3.041685828e-01 6.404985213e+00 1.020432185e+01 2.06 -8.431498120e-02 5.103921437e+00 8.375285745e+00 2.08 -4.063401909e-01 3.990997420e+00 6.803035564e+00 2.10 -6.717019315e-01 3.040184960e+00 5.452558458e+00 2.12 -8.887568589e-01 2.229113906e+00 4.293676493e+00 2.14 -1.064623198e+00 1.538548271e+00 3.300364355e+00 2.16 -1.205369966e+00 9.519436679e-01 2.450213575e+00 2.18 -1.316252190e+00 4.550728135e-01 1.723923399e+00 2.20 -1.401802416e+00 3.570841298e-02 1.104872731e+00 2.22 -1.465917430e+00 -3.166874467e-01 5.787096323e-01 2.24 -1.511957250e+00 -6.113347843e-01 1.328806408e-01 2.26 -1.542804557e+00 -8.562306408e-01 -2.435281822e-01 2.28 -1.560906957e+00 -1.058281204e+00 -5.599768206e-01 2.30 -1.568337637e+00 -1.223452174e+00 -8.246657750e-01 2.32 -1.566850852e+00 -1.356890730e+00 -1.044696942e+00 2.34 -1.557913649e+00 -1.463030001e+00 -1.226189960e+00 2.36 -1.542773256e+00 -1.545735301e+00 -1.374444460e+00 2.38 -1.522512452e+00 -1.608429698e+00 -1.494070582e+00 2.40 -1.498037613e+00 -1.654089957e+00 -1.589060145e+00 2.42 -1.470096011e+00 -1.685295861e+00 -1.662860660e+00 2.44 -1.439326835e+00 -1.704278665e+00 -1.718440172e+00 2.46 -1.406284908e+00 -1.712962497e+00 -1.758342642e+00 2.48 -1.371467567e+00 -1.712999716e+00 -1.784735225e+00 2.50 -1.335342265e+00 -1.705801073e+00 -1.799449400e+00 2.52 -1.298314600e+00 -1.692561404e+00 -1.804100417e+00 2.54 -1.260734103e+00 -1.674281482e+00 -1.800211621e+00 2.56 -1.222901430e+00 -1.651786674e+00 -1.789124988e+00 2.58 -1.185074451e+00 -1.625775874e+00 -1.772010120e+00 2.60 -1.147470520e+00 -1.596883576e+00 -1.749879417e+00 2.62 -1.110268856e+00 -1.565635139e+00 -1.723602200e+00 2.64 -1.073619963e+00 -1.532467671e+00 -1.693931836e+00 2.66 -1.037649294e+00 -1.497804872e+00 -1.661520399e+00 2.68 -1.002459686e+00 -1.462032110e+00 -1.626930045e+00 2.70 -9.681333373e-01 -1.425479586e+00 -1.590642877e+00 2.72 -9.347333979e-01 -1.388414062e+00 -1.553080637e+00 2.74 -9.023052173e-01 -1.351049038e+00 -1.514623906e+00 2.76 -8.708771745e-01 -1.313565862e+00 -1.475602862e+00 2.78 -8.404555182e-01 -1.276118408e+00 -1.436300812e+00 2.80 -8.110235491e-01 -1.238836519e+00 -1.396958890e+00 2.82 -7.825510385e-01 -1.201828938e+00 -1.357780040e+00 2.84 -7.550027104e-01 -1.165185779e+00 -1.318932391e+00 2.86 -7.283458939e-01 -1.128980597e+00 -1.280552089e+00 2.88 -7.025381688e-01 -1.093276912e+00 -1.242745660e+00 2.90 -6.775301186e-01 -1.058140228e+00 -1.205591965e+00 2.92 -6.532921331e-01 -1.023629813e+00 -1.169143787e+00 2.94 -6.297991451e-01 -9.897975020e-01 -1.133429117e+00 2.96 -6.070241541e-01 -9.566886334e-01 -1.098453076e+00 2.98 -5.849464709e-01 -9.243428108e-01 -1.064231255e+00 3.00 -5.635546893e-01 -8.927945078e-01 -1.030796458e+00 3.02 -5.428377752e-01 -8.620735367e-01 -9.981629404e-01 3.04 -5.227855048e-01 -8.322053975e-01 -9.663392430e-01 3.06 -5.033884473e-01 -8.032115227e-01 -9.353301054e-01 3.08 -4.846378153e-01 -7.751094290e-01 -9.051369606e-01 3.10 -4.665252880e-01 -7.479127899e-01 -8.757583171e-01 3.12 -4.490428094e-01 -7.216314366e-01 -8.471900433e-01 3.14 -4.321823667e-01 -6.962712974e-01 -8.194255646e-01 3.16 -4.159357492e-01 -6.718342276e-01 -7.924559853e-01 3.18 -4.002942928e-01 -6.483142797e-01 -7.662701428e-01 3.20 -3.852486091e-01 -6.256959436e-01 -7.408546033e-01 3.22 -3.707883045e-01 -6.039599239e-01 -7.161936052e-01 3.24 -3.569016872e-01 -5.830833852e-01 -6.922689571e-01 3.26 -3.435754666e-01 -5.630395822e-01 -6.690598957e-01 3.28 -3.307944441e-01 -5.437974645e-01 -6.465429076e-01 3.30 -3.185411982e-01 -5.253212580e-01 -6.246915210e-01 3.32 -3.067980513e-01 -5.075730787e-01 -6.034806458e-01 3.34 -2.955542769e-01 -4.905225171e-01 -5.829013791e-01 3.36 -2.848001174e-01 -4.741386364e-01 -5.629494200e-01 3.38 -2.745244300e-01 -4.583867961e-01 -5.436207279e-01 3.40 -2.647144556e-01 -4.432282988e-01 -5.249114180e-01 3.42 -2.553555861e-01 -4.286200274e-01 -5.068176429e-01 3.44 -2.464311291e-01 -4.145140731e-01 -4.893354610e-01 3.46 -2.379220705e-01 -4.008596667e-01 -4.724606939e-01 3.48 -2.298068362e-01 -3.876289753e-01 -4.561887743e-01 3.50 -2.220610520e-01 -3.748114292e-01 -4.405145847e-01 3.52 -2.146573026e-01 -3.623974785e-01 -4.254322891e-01 3.54 -2.075657358e-01 -3.503782395e-01 -4.109351576e-01 3.56 -2.007657936e-01 -3.387454319e-01 -3.970153859e-01 3.58 -1.942448980e-01 -3.274913111e-01 -3.836639087e-01 3.60 -1.879899617e-01 -3.166085983e-01 -3.708702100e-01 3.62 -1.819870796e-01 -3.060904078e-01 -3.586221286e-01 3.64 -1.762214409e-01 -2.959301721e-01 -3.469056606e-01 3.66 -1.706772414e-01 -2.861215653e-01 -3.357043229e-01 3.68 -1.653389873e-01 -2.766584250e-01 -3.249972912e-01 3.70 -1.601969020e-01 -2.675346722e-01 -3.147609526e-01 3.72 -1.552430289e-01 -2.587442312e-01 -3.049694319e-01 3.74 -1.504694354e-01 -2.502809470e-01 -2.955943664e-01 3.76 -1.458681867e-01 -2.421385036e-01 -2.866046800e-01 3.78 -1.414313207e-01 -2.343103404e-01 -2.779663557e-01 3.80 -1.371508220e-01 -2.267895685e-01 -2.696422068e-01 3.82 -1.330186453e-01 -2.195688867e-01 -2.615922686e-01 3.84 -1.290279453e-01 -2.126404968e-01 -2.537897041e-01 3.86 -1.251733480e-01 -2.059960194e-01 -2.462243790e-01 3.88 -1.214497531e-01 -1.996264083e-01 -2.388875467e-01 3.90 -1.178522618e-01 -1.935218662e-01 -2.317710048e-01 3.92 -1.143761695e-01 -1.876717593e-01 -2.248670706e-01 3.94 -1.110169575e-01 -1.820645319e-01 -2.181685556e-01 3.96 -1.077702863e-01 -1.766876223e-01 -2.116687408e-01 3.98 -1.046319878e-01 -1.715273766e-01 -2.053613506e-01 4.00 -1.015980589e-01 -1.665689647e-01 -1.992405276e-01 4.02 -9.866465491e-02 -1.617962950e-01 -1.933008071e-01 4.04 -9.582808267e-02 -1.571919301e-01 -1.875370913e-01 4.06 -9.308479493e-02 -1.527389062e-01 -1.819446237e-01 4.08 -9.043138420e-02 -1.484290415e-01 -1.765189638e-01 4.10 -8.786457709e-02 -1.442572948e-01 -1.712559616e-01 4.12 -8.538122886e-02 -1.402188124e-01 -1.661517319e-01 4.14 -8.297831815e-02 -1.363089197e-01 -1.612026294e-01 4.16 -8.065294198e-02 -1.325231150e-01 -1.564052234e-01 4.18 -7.840231087e-02 -1.288570630e-01 -1.517562728e-01 4.20 -7.622374420e-02 -1.253065888e-01 -1.472527013e-01 4.22 -7.411450624e-02 -1.218676721e-01 -1.428915724e-01 4.24 -7.207063688e-02 -1.185364413e-01 -1.386700649e-01 4.26 -7.008776641e-02 -1.153091679e-01 -1.345854489e-01 4.28 -6.816184255e-02 -1.121822614e-01 -1.306350606e-01 4.30 -6.628912444e-02 -1.091522641e-01 -1.268162792e-01 4.32 -6.446617084e-02 -1.062158457e-01 -1.231265021e-01 4.34 -6.268982844e-02 -1.033697992e-01 -1.195631215e-01 4.36 -6.095722024e-02 -1.006110353e-01 -1.161235007e-01 4.38 -5.926573404e-02 -9.793657871e-02 -1.128049504e-01 4.40 -5.761301101e-02 -9.534356356e-02 -1.096047056e-01 4.42 -5.599693434e-02 -9.282922909e-02 -1.065199021e-01 4.44 -5.441561797e-02 -9.039091577e-02 -1.035475539e-01 4.46 -5.286739539e-02 -8.802606141e-02 -1.006845298e-01 4.48 -5.135080854e-02 -8.573189321e-02 -9.792753080e-02 4.50 -4.986459675e-02 -8.350456778e-02 -9.527306759e-02 4.52 -4.840768577e-02 -8.134018905e-02 -9.271743794e-02 4.54 -4.697917684e-02 -7.923512199e-02 -9.025670437e-02 4.56 -4.557833586e-02 -7.718598350e-02 -8.788667187e-02 4.58 -4.420458260e-02 -7.518963339e-02 -8.560286585e-02 4.60 -4.285747993e-02 -7.324316544e-02 -8.340051009e-02 4.62 -4.153663532e-02 -7.134389854e-02 -8.127450492e-02 4.64 -4.024085352e-02 -6.948936788e-02 -7.921940540e-02 4.66 -3.896859231e-02 -6.767731625e-02 -7.722939972e-02 4.68 -3.771855595e-02 -6.590568540e-02 -7.529851040e-02 4.70 -3.648968860e-02 -6.417260744e-02 -7.342314791e-02 4.72 -3.528115895e-02 -6.247639636e-02 -7.160149486e-02 4.74 -3.409234483e-02 -6.081553957e-02 -6.983182843e-02 4.76 -3.292281792e-02 -5.918868948e-02 -6.811248616e-02 4.78 -3.177232836e-02 -5.759465525e-02 -6.644186374e-02 4.80 -3.064078947e-02 -5.603239444e-02 -6.481841285e-02 4.82 -2.952826242e-02 -5.450100486e-02 -6.324063905e-02 4.84 -2.843494096e-02 -5.299971638e-02 -6.170709976e-02 4.86 -2.736113606e-02 -5.152788280e-02 -6.021640242e-02 4.88 -2.630726070e-02 -5.008497383e-02 -5.876720253e-02 4.90 -2.527381456e-02 -4.867056707e-02 -5.735820194e-02 4.92 -2.426136876e-02 -4.728434003e-02 -5.598814713e-02 4.94 -2.327055063e-02 -4.592606219e-02 -5.465582754e-02 4.96 -2.230202839e-02 -4.459558717e-02 -5.336007400e-02 4.98 -2.135649601e-02 -4.329284485e-02 -5.209975720e-02 5.00 -2.043465789e-02 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