# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2008--Hepburn-D-J-Ackland-G-J--Fe-C # implementation = 2008--Hepburn-D-J--Fe-C--LAMMPS--ipr1 # composition = C3Fe # 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 4.307491776e+02 nan nan 0.88 3.769915237e+02 nan nan 0.90 3.286178367e+02 nan nan 0.92 2.853220613e+02 nan nan 0.94 2.469651825e+02 nan nan 0.96 2.158171234e+02 4.039728154e+02 4.623382347e+02 0.98 1.907527161e+02 3.493287754e+02 4.119283213e+02 1.00 1.699627939e+02 3.118875084e+02 3.668093181e+02 1.02 1.522068865e+02 2.443264664e+02 3.265232676e+02 1.04 1.368023723e+02 2.143933627e+02 2.903731720e+02 1.06 1.234909376e+02 1.938731765e+02 2.579160086e+02 1.08 1.102406910e+02 1.767237511e+02 2.288531792e+02 1.10 1.002558779e+02 1.618632955e+02 2.039311781e+02 1.12 9.197072308e+01 1.485643298e+02 1.725504616e+02 1.14 8.460808294e+01 1.363736398e+02 1.487186767e+02 1.16 7.805937418e+01 1.250446669e+02 1.364768145e+02 1.18 7.223760702e+01 1.144936819e+02 1.258859022e+02 1.20 6.693815712e+01 1.047144005e+02 1.167533733e+02 1.22 6.188659423e+01 9.578794153e+01 1.087562912e+02 1.24 5.692249393e+01 8.779436283e+01 1.014544653e+02 1.26 5.195356155e+01 8.070774012e+01 9.455618444e+01 1.28 4.698480565e+01 7.443089089e+01 8.787767084e+01 1.30 4.210824110e+01 6.875571373e+01 8.132946609e+01 1.32 3.744785336e+01 6.348842740e+01 7.491259119e+01 1.34 3.307415574e+01 5.849309761e+01 6.874920960e+01 1.36 2.904027752e+01 5.370034095e+01 6.292474229e+01 1.38 2.536955025e+01 4.908203435e+01 5.749909994e+01 1.40 2.205066586e+01 4.462285272e+01 5.253874959e+01 1.42 1.900155488e+01 4.030662444e+01 4.809029896e+01 1.44 1.614769251e+01 3.610363457e+01 4.409438784e+01 1.46 1.343921380e+01 3.203187872e+01 4.043118456e+01 1.48 1.085094106e+01 2.813097023e+01 3.699487829e+01 1.50 8.388831748e+00 2.444607294e+01 3.370782616e+01 1.52 6.091249605e+00 2.101375690e+01 3.051476403e+01 1.54 4.031768049e+00 1.783769362e+01 2.738071501e+01 1.56 2.283142315e+00 1.491788816e+01 2.429154718e+01 1.58 8.441789095e-01 1.225724495e+01 2.125061655e+01 1.60 -3.223163458e-01 9.859332499e+00 1.826436979e+01 1.62 -1.253922631e+00 7.713936104e+00 1.535561616e+01 1.64 -1.950025918e+00 5.813696086e+00 1.255245276e+01 1.66 -2.198054501e+00 4.166696401e+00 9.886867967e+00 1.68 -2.208871755e+00 2.888181889e+00 7.395446043e+00 1.70 -2.183448427e+00 1.868158214e+00 5.118823994e+00 1.72 -2.204515403e+00 8.528992817e-01 3.100976023e+00 1.74 -1.881905036e+00 1.496076579e-02 1.386930344e+00 1.76 -1.631978142e+00 -6.625901324e-01 -1.413932458e-02 1.78 -1.638571640e+00 -1.210607653e+00 -1.124366410e+00 1.80 -1.593026636e+00 -1.655630103e+00 -1.966800541e+00 1.82 -1.518266099e+00 -1.195462010e+00 -2.563482156e+00 1.84 -1.432204943e+00 -1.309769112e+00 -2.927584475e+00 1.86 -1.348645831e+00 -1.401617148e+00 -2.877424999e+00 1.88 -1.277788842e+00 -1.424006362e+00 -2.555881838e+00 1.90 -1.226371094e+00 -1.425614899e+00 -2.193443458e+00 1.92 -1.197348847e+00 -1.450981956e+00 -1.926045134e+00 1.94 -1.189504952e+00 -1.306666417e+00 -1.531880220e+00 1.96 -1.199426971e+00 -1.074104138e+00 -1.112614602e+00 1.98 -1.229937059e+00 -1.156409621e+00 -1.121125355e+00 2.00 -1.286223213e+00 -1.248714257e+00 -1.155967129e+00 2.02 -1.373338076e+00 -1.334281062e+00 -1.190015144e+00 2.04 -1.490519084e+00 -1.411046859e+00 -1.211905746e+00 2.06 -1.628975178e+00 -1.476402664e+00 -1.221493172e+00 2.08 -1.779309041e+00 -1.527598852e+00 -1.222380189e+00 2.10 -1.932094375e+00 -1.561899425e+00 -1.218158446e+00 2.12 -2.077876794e+00 -1.578711139e+00 -1.212393913e+00 2.14 -2.207221498e+00 -1.582077440e+00 -1.208624593e+00 2.16 -2.310774845e+00 -1.576627422e+00 -1.210531133e+00 2.18 -2.380386639e+00 -1.566857702e+00 -1.221842064e+00 2.20 -2.416277147e+00 -1.557212499e+00 -1.246287347e+00 2.22 -2.422687926e+00 -1.552137794e+00 -1.287597587e+00 2.24 -2.403890288e+00 -1.556081566e+00 -1.349503455e+00 2.26 -2.364160651e+00 -1.573349447e+00 -1.435519014e+00 2.28 -2.307782096e+00 -1.604946137e+00 -1.544174590e+00 2.30 -2.239051073e+00 -1.648759612e+00 -1.669033888e+00 2.32 -2.162324975e+00 -1.702775302e+00 -1.803637252e+00 2.34 -2.082009555e+00 -1.765063646e+00 -1.941642918e+00 2.36 -2.002518004e+00 -1.833699998e+00 -2.076612226e+00 2.38 -1.928088938e+00 -1.906129495e+00 -2.201966306e+00 2.40 -1.861646648e+00 -1.977482609e+00 -2.311128509e+00 2.42 -1.814615948e+00 -2.042366750e+00 -2.397522687e+00 2.44 -1.786333618e+00 -2.096466121e+00 -2.456173863e+00 2.46 -1.777723883e+00 -2.139747856e+00 -2.488512346e+00 2.48 -1.787316471e+00 -2.173264803e+00 -2.497569450e+00 2.50 -1.813030715e+00 -2.198097542e+00 -2.486354859e+00 2.52 -1.852785539e+00 -2.215552427e+00 -2.457837348e+00 2.54 -1.904499454e+00 -2.224035099e+00 -2.414981461e+00 2.56 -1.966090567e+00 -2.230976625e+00 -2.360752171e+00 2.58 -2.035476568e+00 -2.236199513e+00 -2.298114932e+00 2.60 -2.110574745e+00 -2.236512933e+00 -2.230035731e+00 2.62 -2.189301969e+00 -2.232536148e+00 -2.159481269e+00 2.64 -2.269574707e+00 -2.225121774e+00 -2.089447490e+00 2.66 -2.349309032e+00 -2.215122173e+00 -2.022997564e+00 2.68 -2.426421028e+00 -2.203389455e+00 -1.963205850e+00 2.70 -2.498826789e+00 -2.190775471e+00 -1.913148640e+00 2.72 -2.564442100e+00 -2.178131819e+00 -1.875903573e+00 2.74 -2.621187640e+00 -2.166082117e+00 -1.854191813e+00 2.76 -2.666992136e+00 -2.154666339e+00 -1.847913490e+00 2.78 -2.699784660e+00 -2.145404957e+00 -1.855633226e+00 2.80 -2.717493875e+00 -2.139796623e+00 -1.875910678e+00 2.82 -2.718048036e+00 -2.116183744e+00 -1.907309480e+00 2.84 -2.699468244e+00 -2.024414737e+00 -1.948398593e+00 2.86 -2.571199514e+00 -1.901471677e+00 -1.997754250e+00 2.88 -2.308018730e+00 -1.779333389e+00 -2.053961886e+00 2.90 -1.966352444e+00 -1.678902646e+00 -2.116008500e+00 2.92 -1.593160517e+00 -1.611165586e+00 -2.179463830e+00 2.94 -1.225488188e+00 -1.578781940e+00 -2.247494673e+00 2.96 -8.904234139e-01 -1.578046597e+00 -2.319423647e+00 2.98 -6.054762244e-01 -1.601105819e+00 -2.391375511e+00 3.00 -3.793638442e-01 -1.638286061e+00 -2.460771115e+00 3.02 -2.131703264e-01 -1.680398344e+00 -2.526066760e+00 3.04 -1.018332284e-01 -1.720602601e+00 -2.585760690e+00 3.06 -3.589250683e-02 -1.756114316e+00 -2.638350985e+00 3.08 -3.418472266e-03 -1.785838309e+00 -2.682335561e+00 3.10 7.984892383e-03 -1.808776305e+00 -2.716212169e+00 3.12 9.144387480e-03 -1.823929923e+00 -2.738478398e+00 3.14 7.905987954e-03 -1.830300669e+00 -2.747631672e+00 3.16 6.651784370e-03 -1.826890463e+00 -2.742170034e+00 3.18 5.538643608e-03 -1.808585087e+00 -2.714417316e+00 3.20 4.557940312e-03 -1.716337406e+00 -2.575797980e+00 3.22 3.701090058e-03 -1.555529106e+00 -2.334379717e+00 3.24 2.959549419e-03 -1.352854977e+00 -2.030199876e+00 3.26 2.324815938e-03 -1.130972109e+00 -1.697239162e+00 3.28 1.788428102e-03 -9.083139466e-01 -1.363141957e+00 3.30 1.341965426e-03 -6.990485059e-01 -1.049154021e+00 3.32 9.770483301e-04 -5.131813319e-01 -7.702774005e-01 3.34 6.853382458e-04 -3.567998030e-01 -5.356374612e-01 3.36 4.585375525e-04 -2.324506796e-01 -3.490524564e-01 3.38 2.883896216e-04 -1.396387712e-01 -2.097792858e-01 3.40 1.666787484e-04 -7.543008001e-02 -1.134166425e-01 3.42 8.523027631e-05 -3.513792076e-02 -5.293418838e-02 3.44 3.591041970e-05 -1.306531142e-02 -1.978614028e-02 3.46 1.062647342e-05 -3.271530886e-03 -5.061106393e-03 3.48 1.326604192e-06 -3.844291293e-04 -7.005515178e-04 3.50 1.653234357e-12 -5.704913993e-09 -9.816487096e-05 3.52 0.000000000e+00 0.000000000e+00 -7.624538976e-05 3.54 0.000000000e+00 0.000000000e+00 -5.786489771e-05 3.56 0.000000000e+00 0.000000000e+00 -4.270470375e-05 3.58 0.000000000e+00 0.000000000e+00 -3.045467914e-05 3.60 0.000000000e+00 0.000000000e+00 -2.080465228e-05 3.62 0.000000000e+00 0.000000000e+00 -1.344449887e-05 3.64 0.000000000e+00 0.000000000e+00 -8.064068260e-06 3.66 0.000000000e+00 0.000000000e+00 -4.353236059e-06 3.68 0.000000000e+00 0.000000000e+00 -2.001840191e-06 3.70 0.000000000e+00 0.000000000e+00 -6.997585732e-07 3.72 0.000000000e+00 0.000000000e+00 -1.368232390e-07 3.74 0.000000000e+00 0.000000000e+00 -2.910907089e-09 3.76 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.78 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.80 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.84 0.000000000e+00 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