# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Bonny-G-Bakaev-A-Terentyev-D--Fe-C-Cr # implementation = 2022--Bonny-G--Fe-C-Cr--LAMMPS--ipr1 # composition = CFe3 # 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 2024-01-04 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 1.744057497e+03 nan nan 0.88 1.578081302e+03 nan nan 0.90 1.427466120e+03 nan nan 0.92 1.290699219e+03 nan nan 0.94 1.166326591e+03 nan nan 0.96 1.053195022e+03 1.575639338e+03 1.782867933e+03 0.98 9.502429667e+02 1.437527627e+03 1.631176937e+03 1.00 8.566319296e+02 1.311100142e+03 1.492707108e+03 1.02 7.713638095e+02 1.195084782e+03 1.365895839e+03 1.04 6.935418277e+02 1.088446743e+03 1.249444609e+03 1.06 6.223723693e+02 9.905533004e+02 1.142397606e+03 1.08 5.572592292e+02 9.007332638e+02 1.043947636e+03 1.10 4.975814463e+02 8.183069385e+02 9.532849852e+02 1.12 4.427970599e+02 7.426581619e+02 8.697820379e+02 1.14 3.924339678e+02 6.732052754e+02 7.928298925e+02 1.16 3.460719926e+02 6.093954177e+02 7.218191779e+02 1.18 3.034207119e+02 5.506485745e+02 6.561390471e+02 1.20 2.641548637e+02 4.965191581e+02 5.954005822e+02 1.22 2.279434297e+02 4.464812634e+02 5.391031281e+02 1.24 1.944772456e+02 4.001119760e+02 4.869342142e+02 1.26 1.634843774e+02 3.570554418e+02 4.386083646e+02 1.28 1.347211752e+02 3.169773008e+02 3.938407930e+02 1.30 1.093925995e+02 2.796517808e+02 3.523431423e+02 1.32 8.911102038e+01 2.449036891e+02 3.138193963e+02 1.34 7.292759266e+01 2.125688543e+02 2.779291107e+02 1.36 5.994238473e+01 1.824561797e+02 2.445319835e+02 1.38 4.948484163e+01 1.544516909e+02 2.133451703e+02 1.40 4.101853323e+01 1.286335648e+02 1.841567319e+02 1.42 3.412180350e+01 1.064787055e+02 1.568135731e+02 1.44 2.847145902e+01 8.813240103e+01 1.311944895e+02 1.46 2.381686353e+01 7.315797255e+01 1.086139510e+02 1.48 1.995911314e+01 6.088617680e+01 9.020374446e+01 1.50 1.674257960e+01 5.079815280e+01 7.514557674e+01 1.52 1.404977312e+01 4.249050788e+01 6.279113553e+01 1.54 1.176164048e+01 3.563629785e+01 5.262331788e+01 1.56 9.860067736e+00 2.996756565e+01 4.422776285e+01 1.58 8.256126384e+00 2.526662974e+01 3.724511896e+01 1.60 6.901780124e+00 2.135110180e+01 3.146242030e+01 1.62 5.756964692e+00 1.807217482e+01 2.663399175e+01 1.64 4.786374312e+00 1.531741041e+01 2.258303812e+01 1.66 3.959735056e+00 1.299472149e+01 1.916845884e+01 1.68 3.251071402e+00 1.102604081e+01 1.627896218e+01 1.70 2.624750782e+00 9.348193673e+00 1.382504727e+01 1.72 2.063391932e+00 7.909264315e+00 1.173418579e+01 1.74 1.561291137e+00 6.666699345e+00 9.947927409e+00 1.76 1.113392373e+00 5.579647264e+00 8.417272029e+00 1.78 7.139998841e-01 4.642542442e+00 7.099834131e+00 1.80 3.614328604e-01 3.819858828e+00 5.962350131e+00 1.82 5.430598468e-02 3.095436447e+00 4.982318446e+00 1.84 -2.126258309e-01 2.431930542e+00 4.135977808e+00 1.86 -4.448724636e-01 1.878426215e+00 3.402458868e+00 1.88 -6.480604090e-01 1.398499297e+00 2.763928306e+00 1.90 -8.269688024e-01 9.856175446e-01 2.204506015e+00 1.92 -9.831982965e-01 6.341081479e-01 1.711031021e+00 1.94 -1.117609398e+00 3.373946512e-01 1.274289948e+00 1.96 -1.244446963e+00 8.785172368e-02 8.874573501e-01 1.98 -1.336238280e+00 -1.226576958e-01 5.447588541e-01 2.00 -1.408124858e+00 -3.018122769e-01 2.413333492e-01 2.02 -1.462075194e+00 -4.561333243e-01 -2.680091361e-02 2.04 -1.500232959e+00 -5.904894272e-01 -2.901144479e-01 2.06 -1.525255710e+00 -7.090186042e-01 -4.973032115e-01 2.08 -1.542196538e+00 -8.206124537e-01 -6.889404657e-01 2.10 -1.553287588e+00 -9.263030733e-01 -8.651518569e-01 2.12 -1.560207300e+00 -1.025755456e+00 -1.023863269e+00 2.14 -1.564439551e+00 -1.118515075e+00 -1.162884233e+00 2.16 -1.566723962e+00 -1.204077240e+00 -1.280842247e+00 2.18 -1.567553035e+00 -1.281922907e+00 -1.377442880e+00 2.20 -1.567431858e+00 -1.351414951e+00 -1.452499968e+00 2.22 -1.567027779e+00 -1.411965675e+00 -1.506460284e+00 2.24 -1.567772634e+00 -1.464328303e+00 -1.542379829e+00 2.26 -1.571152288e+00 -1.509391842e+00 -1.563948495e+00 2.28 -1.577718299e+00 -1.547866666e+00 -1.574830718e+00 2.30 -1.587610219e+00 -1.580768962e+00 -1.578659946e+00 2.32 -1.600282440e+00 -1.609150981e+00 -1.578658525e+00 2.34 -1.614416714e+00 -1.633048884e+00 -1.576502824e+00 2.36 -1.628594191e+00 -1.652250726e+00 -1.573164143e+00 2.38 -1.641419482e+00 -1.666604616e+00 -1.569159781e+00 2.40 -1.651514297e+00 -1.676044383e+00 -1.564982121e+00 2.42 -1.657508152e+00 -1.680994703e+00 -1.561134376e+00 2.44 -1.658086684e+00 -1.682147881e+00 -1.558244006e+00 2.46 -1.651969019e+00 -1.680167653e+00 -1.556801530e+00 2.48 -1.638439644e+00 -1.675723038e+00 -1.557211762e+00 2.50 -1.618042455e+00 -1.669546806e+00 -1.559881449e+00 2.52 -1.591583390e+00 -1.662387482e+00 -1.565245106e+00 2.54 -1.559972243e+00 -1.654856001e+00 -1.573548490e+00 2.56 -1.524165950e+00 -1.647398445e+00 -1.584810226e+00 2.58 -1.485119135e+00 -1.640346416e+00 -1.598902717e+00 2.60 -1.443788483e+00 -1.633705566e+00 -1.615327277e+00 2.62 -1.401107576e+00 -1.627344523e+00 -1.633429007e+00 2.64 -1.357909694e+00 -1.621026341e+00 -1.652232771e+00 2.66 -1.314999083e+00 -1.614478600e+00 -1.670821079e+00 2.68 -1.273180815e+00 -1.607387555e+00 -1.688289417e+00 2.70 -1.233260210e+00 -1.598877881e+00 -1.703735158e+00 2.72 -1.195814307e+00 -1.587976640e+00 -1.716274011e+00 2.74 -1.161018454e+00 -1.574278743e+00 -1.725126668e+00 2.76 -1.129005103e+00 -1.557461027e+00 -1.729603863e+00 2.78 -1.099317841e+00 -1.537533846e+00 -1.729520328e+00 2.80 -1.070543233e+00 -1.514839553e+00 -1.725185630e+00 2.82 -1.042171144e+00 -1.489716239e+00 -1.716908794e+00 2.84 -1.014066608e+00 -1.462445183e+00 -1.704918541e+00 2.86 -9.860954218e-01 -1.433290413e+00 -1.689420890e+00 2.88 -9.581295373e-01 -1.402444279e+00 -1.670618000e+00 2.90 -9.300442875e-01 -1.369910592e+00 -1.648707593e+00 2.92 -9.017185903e-01 -1.335684849e+00 -1.623882303e+00 2.94 -8.730355378e-01 -1.299756764e+00 -1.596328930e+00 2.96 -8.438828747e-01 -1.262098849e+00 -1.566227579e+00 2.98 -8.141536691e-01 -1.222659666e+00 -1.533750140e+00 3.00 -7.837470618e-01 -1.181353506e+00 -1.499049468e+00 3.02 -7.525830048e-01 -1.138080900e+00 -1.462320371e+00 3.04 -7.206831323e-01 -1.099837165e+00 -1.423979805e+00 3.06 -6.882721265e-01 -1.052200115e+00 -1.384500353e+00 3.08 -6.556365946e-01 -1.002050406e+00 -1.344355259e+00 3.10 -6.230725689e-01 -9.483983140e-01 -1.303801298e+00 3.12 -5.908856560e-01 -8.885863082e-01 -1.262229031e+00 3.14 -5.734341509e-01 -8.174483839e-01 -1.219305762e+00 3.16 -5.424720781e-01 -6.692289440e-01 -1.175289600e+00 3.18 -5.127678119e-01 -6.997885883e-01 -1.130472265e+00 3.20 -4.845821983e-01 -1.530259321e+00 -1.085144604e+00 3.22 -4.581547602e-01 -3.443541078e+00 -1.039595961e+00 3.24 -4.336988934e-01 -6.462208670e+00 -9.941110292e-01 3.26 -4.110709293e-01 -1.043827163e+01 -9.489691166e-01 3.28 -3.907545544e-01 -1.512343009e+01 -9.044457603e-01 3.30 -3.729126045e-01 -2.022273697e+01 -8.608119932e-01 3.32 -3.574202815e-01 -2.543418050e+01 -8.182692140e-01 3.34 -3.439833241e-01 -3.047648040e+01 -7.767578624e-01 3.36 -3.322631815e-01 -3.510752936e+01 -7.361561167e-01 3.38 -3.219215967e-01 -3.913500202e+01 -6.963335733e-01 3.40 -3.126264827e-01 -4.242081878e+01 -6.571416398e-01 3.42 -3.040502777e-01 -4.488094646e+01 -6.184060649e-01 3.44 -2.958757115e-01 -4.648178275e+01 -5.799160963e-01 3.46 -2.879439103e-01 -4.723419082e+01 -5.414045809e-01 3.48 -2.802429599e-01 -4.718608268e+01 -5.025186462e-01 3.50 -2.727844881e-01 -4.641436481e+01 -4.628584125e-01 3.52 -2.655232517e-01 -4.502558450e+01 -4.351698120e-01 3.54 -2.585889520e-01 -4.311153741e+01 -3.896519879e-01 3.56 -2.524232293e-01 -4.079764155e+01 -3.446521454e-01 3.58 -2.455306573e-01 -3.819933535e+01 -2.524345043e-01 3.60 -2.373269785e-01 -3.542642381e+01 -1.343709992e-01 3.62 -2.289497097e-01 -3.257916739e+01 -9.724543317e-02 3.64 -2.213072834e-01 -2.974553515e+01 -1.911048849e-01 3.66 -2.144569718e-01 -2.698904875e+01 -4.223218605e-01 3.68 -2.081104470e-01 -2.433501335e+01 -7.697729074e-01 3.70 -2.018864422e-01 -2.180039372e+01 -1.197224634e+00 3.72 -1.954150643e-01 -1.939916388e+01 -1.662546086e+00 3.74 -1.883798959e-01 -1.714238543e+01 -2.124308029e+00 3.76 -1.804969761e-01 -1.503823294e+01 -2.546052430e+00 3.78 -1.715381983e-01 -1.309209318e+01 -2.898857007e+00 3.80 -1.614069828e-01 -1.130671763e+01 -3.162546350e+00 3.82 -1.502994894e-01 -9.682406850e+00 -3.325855835e+00 3.84 -1.384644719e-01 -8.217223276e+00 -3.385833754e+00 3.86 -1.261585987e-01 -6.907225845e+00 -3.346726138e+00 3.88 -1.136440663e-01 -5.746712065e+00 -3.218548386e+00 3.90 -1.011723616e-01 -4.728274407e+00 -3.015512939e+00 3.92 -8.897593508e-02 -3.844052642e+00 -2.754445482e+00 3.94 -7.726315925e-02 -3.085878319e+00 -2.453234876e+00 3.96 -6.621503821e-02 -2.441404457e+00 -2.129914480e+00 3.98 -5.598380317e-02 -1.897818463e+00 -1.801267206e+00 4.00 -4.669345318e-02 -1.444550987e+00 -1.480513612e+00 4.02 -3.844221205e-02 -1.073513595e+00 -1.178949320e+00 4.04 -3.130677565e-02 -7.760971898e-01 -9.061041034e-01 4.06 -2.534811669e-02 -5.428122936e-01 -6.686499770e-01 4.08 -2.059730727e-02 -3.640893193e-01 -4.697165083e-01 4.10 -1.692787871e-02 -2.307830071e-01 -3.095253819e-01 4.12 -1.415249180e-02 -1.344645123e-01 -1.860300443e-01 4.14 -1.209455258e-02 -6.756843889e-02 -9.552312932e-02 4.16 -1.058556157e-02 -2.345017361e-02 -3.321100007e-02 4.18 -9.461978039e-03 3.614961000e-03 6.257596631e-03 4.20 -8.562648259e-03 1.846846870e-02 2.832827723e-02 4.22 -7.753379105e-03 2.508411482e-02 3.816034134e-02 4.24 -7.004930740e-03 2.642750264e-02 4.009338526e-02 4.26 -6.314280778e-03 2.459402334e-02 3.726998990e-02 4.28 -5.678406647e-03 2.103828372e-02 3.187155899e-02 4.30 -5.094285779e-03 1.674311189e-02 2.537182823e-02 4.32 -4.558895604e-03 1.234935152e-02 1.873155667e-02 4.34 -4.069246877e-03 8.253968938e-03 1.254568736e-02 4.36 -3.622796946e-03 4.682941800e-03 7.152680301e-03 4.38 -3.217322122e-03 1.744422032e-03 2.714256930e-03 4.40 -2.850605609e-03 -5.332298534e-04 -7.275484427e-04 4.42 -2.520430608e-03 -2.174757862e-03 -3.210358288e-03 4.44 -2.224580323e-03 -3.239625444e-03 -4.823874240e-03 4.46 -1.960837957e-03 -3.809542270e-03 -5.691167263e-03 4.48 -1.726986711e-03 -3.980088438e-03 -5.956113967e-03 4.50 -1.520809789e-03 -3.855117203e-03 -5.775000691e-03 4.52 -1.340090394e-03 -3.543032726e-03 -5.310940140e-03 4.54 -1.182611727e-03 -3.154374754e-03 -4.730248391e-03 4.56 -1.046156992e-03 -2.789940662e-03 -4.184627967e-03 4.58 -9.285093912e-04 -2.476031940e-03 -3.714037565e-03 4.60 -8.274521275e-04 -2.206539007e-03 -3.309808510e-03 4.62 -7.407684035e-04 -1.975382409e-03 -2.963073614e-03 4.64 -6.662414219e-04 -1.776643792e-03 -2.664965687e-03 4.66 -6.016543852e-04 -1.604411694e-03 -2.406617541e-03 4.68 -5.447904963e-04 -1.452774657e-03 -2.179161985e-03 4.70 -4.934329577e-04 -1.315821221e-03 -1.973731831e-03 4.72 -4.457161633e-04 -1.188576435e-03 -1.782864653e-03 4.74 -4.011792700e-04 -1.069811387e-03 -1.604717080e-03 4.76 -3.597126262e-04 -9.592336700e-04 -1.438850505e-03 4.78 -3.212065802e-04 -8.565508806e-04 -1.284826321e-03 4.80 -2.855514802e-04 -7.614706139e-04 -1.142205921e-03 4.82 -2.526376744e-04 -6.737004651e-04 -1.010550698e-03 4.84 -2.223555110e-04 -5.929480294e-04 -8.894220441e-04 4.86 -1.945953383e-04 -5.189209022e-04 -7.783813533e-04 4.88 -1.692475045e-04 -4.513266787e-04 -6.769900181e-04 4.90 -1.462023579e-04 -3.898729543e-04 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-3.898729544e-07 -5.848094316e-07 5.28 -1.827529474e-08 -4.873411931e-08 -7.310117896e-08 5.30 -1.360113450e-12 -3.862268827e-12 -7.045387671e-12 5.32 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.64 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