# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Aslam-I-Baskes-M-I-Dickel-D-E-et-al--Fe-Mn-Si-C # implementation = 2019--Aslam-I--Fe-Mn-Si-C--LAMMPS--ipr1 # composition = CMn3 # 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 5.280763517e+02 nan nan 0.92 4.839167521e+02 nan nan 0.94 4.436979919e+02 nan nan 0.96 4.070107614e+02 nan nan 0.98 3.734881080e+02 4.907503624e+02 nan 1.00 3.427976056e+02 4.541927188e+02 nan 1.02 3.146323712e+02 4.206522859e+02 5.496922281e+02 1.04 2.886978275e+02 3.898482461e+02 5.122387548e+02 1.06 2.646839581e+02 3.615292149e+02 4.776484092e+02 1.08 2.421729083e+02 3.354697634e+02 4.456753012e+02 1.10 2.197858689e+02 3.114673963e+02 4.160975444e+02 1.12 2.063189880e+02 2.893399229e+02 3.887142344e+02 1.14 1.956554082e+02 2.689231667e+02 3.633430437e+02 1.16 1.843172324e+02 2.500684657e+02 3.398183153e+02 1.18 1.728623695e+02 2.325485759e+02 3.179893374e+02 1.20 1.615626261e+02 2.161685419e+02 2.977188505e+02 1.22 1.505834678e+02 2.008369172e+02 2.788817415e+02 1.24 1.400339286e+02 1.864831286e+02 2.613638951e+02 1.26 1.306054256e+02 1.730501150e+02 2.450611699e+02 1.28 1.240217259e+02 1.604890639e+02 2.298784791e+02 1.30 1.186695397e+02 1.487558672e+02 2.157289641e+02 1.32 1.134291803e+02 1.378088227e+02 2.025332445e+02 1.34 1.077812392e+02 1.276061955e+02 1.902172033e+02 1.36 1.015315707e+02 1.180035783e+02 1.785586334e+02 1.38 9.470233164e+01 1.088867060e+02 1.673865502e+02 1.40 8.744992862e+01 1.002778303e+02 1.567406001e+02 1.42 7.997062093e+01 9.328473195e+01 1.482944399e+02 1.44 7.246014842e+01 8.753865433e+01 1.415128384e+02 1.46 6.509155820e+01 8.226208683e+01 1.352544829e+02 1.48 5.800499690e+01 7.701741196e+01 1.288984849e+02 1.50 5.130501815e+01 7.157891878e+01 1.221632914e+02 1.52 4.506233171e+01 6.581995662e+01 1.149804517e+02 1.54 3.931791708e+01 5.935720798e+01 1.074065692e+02 1.56 3.408816474e+01 5.402490836e+01 9.956340116e+01 1.58 2.937018252e+01 4.986227275e+01 9.159833418e+01 1.60 2.514675745e+01 4.551819019e+01 8.365945001e+01 1.62 2.139071692e+01 4.114402640e+01 7.588087807e+01 1.64 1.806858140e+01 3.685016755e+01 6.837519738e+01 1.66 1.514349972e+01 3.271733370e+01 6.123054898e+01 1.68 1.257751982e+01 2.880275264e+01 5.451074747e+01 1.70 1.033326284e+01 2.514439832e+01 4.825719670e+01 1.72 8.375092010e+00 2.176450756e+01 4.249176900e+01 1.74 6.669881279e+00 1.867269188e+01 3.722007415e+01 1.76 5.187462773e+00 1.586871228e+01 3.243475745e+01 1.78 3.900828137e+00 1.334491077e+01 2.811859174e+01 1.80 2.786144950e+00 1.108829516e+01 2.424723770e+01 1.82 1.822554623e+00 9.082284907e+00 2.079161603e+01 1.84 9.918356168e-01 7.308134959e+00 1.771987527e+01 1.86 2.781690729e-01 5.746067406e+00 1.499897482e+01 1.88 -3.322882473e-01 4.376144221e+00 1.259591777e+01 1.90 -8.518799761e-01 3.178916808e+00 1.047866971e+01 1.92 -1.291627768e+00 2.135874483e+00 8.616814658e+00 1.94 -1.661354684e+00 1.229691970e+00 6.981993713e+00 1.96 -1.969798847e+00 4.444000242e-01 5.548167890e+00 1.98 -2.224718060e+00 -2.345057765e-01 4.291741432e+00 2.00 -2.432985977e+00 -8.200305981e-01 3.191579007e+00 2.02 -2.600680276e+00 -1.323701768e+00 2.228944822e+00 2.04 -2.733163480e+00 -1.755630776e+00 1.387385456e+00 2.06 -2.835156761e+00 -2.124602238e+00 6.525759652e-01 2.08 -2.910807260e+00 -2.438188921e+00 1.212996722e-02 2.10 -2.963749372e+00 -2.702970628e+00 -5.447435579e-01 2.12 -2.997160361e+00 -2.924742892e+00 -1.027566069e+00 2.14 -3.013810199e+00 -3.108606420e+00 -1.444734650e+00 2.16 -3.016051668e+00 -3.259038645e+00 -1.803638866e+00 2.18 -3.005768218e+00 -3.379959491e+00 -2.110767702e+00 2.20 -2.984585521e+00 -3.474792622e+00 -2.371808658e+00 2.22 -2.953949630e+00 -3.546545961e+00 -2.591774842e+00 2.24 -2.915162823e+00 -3.597908445e+00 -2.775155640e+00 2.26 -2.869399791e+00 -3.631293395e+00 -2.925986633e+00 2.28 -2.817718080e+00 -3.648863007e+00 -3.047894744e+00 2.30 -2.761067790e+00 -3.652544040e+00 -3.144138834e+00 2.32 -2.700300565e+00 -3.644061728e+00 -3.217646332e+00 2.34 -2.636178021e+00 -3.624963478e+00 -3.271046152e+00 2.36 -2.569390655e+00 -3.596636299e+00 -3.306698386e+00 2.38 -2.500572667e+00 -3.560322545e+00 -3.326721065e+00 2.40 -2.430284709e+00 -3.517133269e+00 -3.333012978e+00 2.42 -2.359018083e+00 -3.468021137e+00 -3.327215491e+00 2.44 -2.287201480e+00 -3.413786976e+00 -3.310724553e+00 2.46 -2.215207148e+00 -3.355155937e+00 -3.284806869e+00 2.48 -2.143356541e+00 -3.292788237e+00 -3.250617711e+00 2.50 -2.071925486e+00 -3.227283950e+00 -3.209209619e+00 2.52 -2.001148903e+00 -3.159187495e+00 -3.161540462e+00 2.54 -1.931225124e+00 -3.088991833e+00 -3.108480923e+00 2.56 -1.862319839e+00 -3.017142385e+00 -3.050821405e+00 2.58 -1.794569684e+00 -2.944040690e+00 -2.989278451e+00 2.60 -1.728085527e+00 -2.870047824e+00 -2.924500680e+00 2.62 -1.662955347e+00 -2.795487582e+00 -2.857074274e+00 2.64 -1.599244116e+00 -2.720649447e+00 -2.787528071e+00 2.66 -1.536996667e+00 -2.645791357e+00 -2.716338260e+00 2.68 -1.476243565e+00 -2.571142276e+00 -2.643932735e+00 2.70 -1.417003167e+00 -2.496904597e+00 -2.570695112e+00 2.72 -1.359283309e+00 -2.423256362e+00 -2.496968447e+00 2.74 -1.303082824e+00 -2.350353338e+00 -2.423058667e+00 2.76 -1.248392918e+00 -2.278330944e+00 -2.349237737e+00 2.78 -1.195198405e+00 -2.207306032e+00 -2.275746587e+00 2.80 -1.143478810e+00 -2.137378549e+00 -2.202797812e+00 2.82 -1.093209361e+00 -2.068633078e+00 -2.130578161e+00 2.84 -1.044376350e+00 -2.001140262e+00 -2.059250826e+00 2.86 -9.977437728e-01 -1.934958125e+00 -1.988957563e+00 2.88 -9.550585756e-01 -1.870133297e+00 -1.919820639e+00 2.90 -9.108191652e-01 -1.806702149e+00 -1.851944615e+00 2.92 -8.671084329e-01 -1.744691837e+00 -1.785418006e+00 2.94 -8.246615802e-01 -1.684121270e+00 -1.720314789e+00 2.96 -7.834427313e-01 -1.625002002e+00 -1.656695799e+00 2.98 -7.434163106e-01 -1.567339058e+00 -1.594610006e+00 3.00 -7.045473028e-01 -1.511131689e+00 -1.534095691e+00 3.02 -6.668014631e-01 -1.456450971e+00 -1.475181521e+00 3.04 -6.301454844e-01 -1.404208947e+00 -1.417887535e+00 3.06 -5.945471247e-01 -1.354641432e+00 -1.362226051e+00 3.08 -5.599753007e-01 -1.304049847e+00 -1.308202487e+00 3.10 -5.264001517e-01 -1.254804736e+00 -1.255816125e+00 3.12 -4.937930785e-01 -1.206930816e+00 -1.205060795e+00 3.14 -4.621267598e-01 -1.160403244e+00 -1.155925512e+00 3.16 -4.313751519e-01 -1.115195573e+00 -1.108395048e+00 3.18 -4.015134728e-01 -1.071280082e+00 -1.062450458e+00 3.20 -3.725181744e-01 -1.028628067e+00 -1.018069561e+00 3.22 -3.443669064e-01 -9.872101087e-01 -9.752273713e-01 3.24 -3.170384718e-01 -9.469963031e-01 -9.338964965e-01 3.26 -2.905127788e-01 -9.079564686e-01 -8.940474965e-01 3.28 -2.647707880e-01 -8.700603272e-01 -8.556492096e-01 3.30 -2.397944583e-01 -8.332776615e-01 -8.186690481e-01 3.32 -2.155666918e-01 -7.975784498e-01 -7.830732654e-01 3.34 -1.920712782e-01 -7.629329822e-01 -7.488271979e-01 3.36 -1.692928406e-01 -7.293119577e-01 -7.158954831e-01 3.38 -1.472167813e-01 -6.966865650e-01 -6.842422554e-01 3.40 -1.258292305e-01 -6.650285482e-01 -6.538313234e-01 3.42 -1.051169953e-01 -6.343102593e-01 -6.246263270e-01 3.44 -8.506751138e-02 -6.045046983e-01 -5.965908796e-01 3.46 -6.566879601e-02 -5.755855434e-01 -5.696886940e-01 3.48 -4.690940279e-02 -5.475271711e-01 -5.439441915e-01 3.50 -2.877837800e-02 -5.203046688e-01 -5.207886901e-01 3.52 -1.126521824e-02 -4.938938401e-01 -5.035751630e-01 3.54 5.640170822e-03 -4.682712046e-01 -4.858170308e-01 3.56 2.194751468e-02 -4.434139922e-01 -4.636901124e-01 3.58 3.766620967e-02 -4.193001337e-01 -4.424933800e-01 3.60 5.280536209e-02 -3.959082482e-01 -4.221935306e-01 3.62 6.737382705e-02 -3.732176278e-01 -4.027579847e-01 3.64 8.138024728e-02 -3.512082198e-01 -3.841549144e-01 3.66 9.483309188e-02 -3.298606083e-01 -3.663532668e-01 3.68 1.077406953e-01 -3.091559944e-01 -3.493227818e-01 3.70 1.201112961e-01 -2.890761754e-01 -3.330340050e-01 3.72 1.319530765e-01 -2.696035248e-01 -3.174582967e-01 3.74 1.432742010e-01 -2.507209710e-01 -3.025678370e-01 3.76 1.540828557e-01 -2.324119769e-01 -2.883356273e-01 3.78 1.643872862e-01 -2.146605204e-01 -2.747354895e-01 3.80 1.741958354e-01 -1.974510740e-01 -2.617420615e-01 3.82 1.835169802e-01 -1.807685868e-01 -2.493307914e-01 3.84 1.923593652e-01 -1.645984654e-01 -2.374779291e-01 3.86 2.007318361e-01 -1.489265572e-01 -2.261605162e-01 3.88 2.086434683e-01 -1.337391330e-01 -2.153563743e-01 3.90 2.161035935e-01 -1.190228716e-01 -2.050440923e-01 3.92 2.231218215e-01 -1.047648443e-01 -1.952030121e-01 3.94 2.297080570e-01 -9.095250077e-02 -1.858132133e-01 3.96 2.358725125e-01 -7.757365490e-02 -1.768554980e-01 3.98 2.416257139e-01 -6.461647224e-02 -1.683113737e-01 4.00 2.469785013e-01 -5.206945748e-02 -1.601630364e-01 4.02 2.520019118e-01 -3.992144275e-02 -1.523933533e-01 4.04 2.576052323e-01 -2.816157648e-02 -1.449858448e-01 4.06 2.665412932e-01 -1.677931293e-02 -1.379246668e-01 4.08 2.783474025e-01 -5.764402015e-03 -1.311945922e-01 4.10 2.824514526e-01 4.893120208e-03 -1.247809934e-01 4.12 2.858446583e-01 1.520294065e-02 -1.186698233e-01 4.14 2.887554620e-01 2.517447799e-02 -1.128475982e-01 4.16 2.912083795e-01 3.481689090e-02 -1.073013791e-01 4.18 2.932294992e-01 4.413908610e-02 -1.020187543e-01 4.20 2.948460145e-01 5.314972604e-02 -9.698782211e-02 4.22 2.960857490e-01 6.185723613e-02 -9.219717301e-02 4.24 2.969766975e-01 7.026981195e-02 -8.763587310e-02 4.26 2.975466042e-01 7.837334918e-02 -8.329344727e-02 4.28 2.978225907e-01 8.573109157e-02 -7.915986288e-02 4.30 2.978308454e-01 9.124629046e-02 -7.522551367e-02 4.32 2.975963770e-01 9.512858152e-02 -7.148120424e-02 4.34 2.971428320e-01 1.013621011e-01 -6.791813470e-02 4.36 2.964923718e-01 1.082446859e-01 -6.452788581e-02 4.38 2.956656037e-01 1.148873512e-01 -6.130240450e-02 4.40 2.941536463e-01 1.212963325e-01 -5.823398975e-02 4.42 2.823893028e-01 1.274777068e-01 -5.531527890e-02 4.44 2.202019226e-01 1.334373973e-01 -5.253923440e-02 4.46 -9.678200822e-02 1.391811774e-01 -4.989913084e-02 4.48 -2.240846992e-01 1.447146748e-01 -4.738854252e-02 4.50 -2.188076872e-01 1.500433758e-01 -4.500133131e-02 4.52 -2.136415193e-01 1.551726288e-01 -4.273163498e-02 4.54 -2.085844771e-01 1.601076484e-01 -4.057385583e-02 4.56 -2.036348369e-01 1.648535185e-01 -3.852264981e-02 4.58 -1.987908715e-01 1.694151965e-01 -3.657291592e-02 4.60 -1.940508526e-01 1.737975162e-01 -3.471978606e-02 4.62 -1.894130528e-01 1.780051911e-01 -3.295861514e-02 4.64 -1.848757475e-01 1.820428181e-01 -3.128497168e-02 4.66 -1.804372167e-01 1.859148802e-01 -2.969462864e-02 4.68 -1.760957467e-01 1.896257494e-01 -2.818355463e-02 4.70 -1.718496315e-01 1.931796901e-01 -2.674790547e-02 4.72 -1.676971740e-01 1.965808617e-01 -2.538401607e-02 4.74 -1.636366877e-01 1.998333212e-01 -2.408839254e-02 4.76 -1.596664977e-01 2.029410265e-01 -2.285770476e-02 4.78 -1.557849418e-01 2.059078379e-01 -2.168877910e-02 4.80 -1.519903714e-01 2.087375220e-01 -2.057859147e-02 4.82 -1.482811526e-01 2.114337530e-01 -1.952426072e-02 4.84 -1.446556668e-01 2.140001158e-01 -1.852304218e-02 4.86 -1.411123118e-01 2.164401078e-01 -1.757232158e-02 4.88 -1.376495023e-01 2.187571418e-01 -1.666960914e-02 4.90 -1.342656703e-01 2.209545475e-01 -1.581253394e-02 4.92 -1.306604468e-01 2.221787076e-01 -1.593385189e-02 4.94 -1.230645567e-01 2.114854560e-01 -2.848363034e-02 4.96 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0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00 0.000000000e+00