# 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 = 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 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 3.278065614e+03 nan nan 0.88 2.977689396e+03 nan nan 0.90 2.704682156e+03 nan nan 0.92 2.456643432e+03 nan nan 0.94 2.231284163e+03 nan nan 0.96 2.026681778e+03 3.003508552e+03 3.365827656e+03 0.98 1.840856377e+03 2.742946544e+03 3.090467953e+03 1.00 1.671607363e+03 2.516417076e+03 2.839038111e+03 1.02 1.516905010e+03 2.273829272e+03 2.609132366e+03 1.04 1.375123075e+03 2.077348198e+03 2.398328592e+03 1.06 1.245150734e+03 1.902442053e+03 2.204842140e+03 1.08 1.112123618e+03 1.741629367e+03 2.027097169e+03 1.10 9.958706807e+02 1.593361867e+03 1.863447569e+03 1.12 8.951248606e+02 1.456366191e+03 1.694968699e+03 1.14 8.023310691e+02 1.329602489e+03 1.532399368e+03 1.16 7.167557441e+02 1.212201078e+03 1.403949236e+03 1.18 6.377540351e+02 1.103409006e+03 1.285273271e+03 1.20 5.646046944e+02 1.002529572e+03 1.175522307e+03 1.22 4.965069016e+02 9.089427085e+02 1.073742902e+03 1.24 4.328211250e+02 8.220987632e+02 9.790286906e+02 1.26 3.730299932e+02 7.414190893e+02 8.906571031e+02 1.28 3.167570921e+02 6.663263458e+02 8.080092038e+02 1.30 2.637411428e+02 5.962641922e+02 7.305622789e+02 1.32 2.148549116e+02 5.307513463e+02 6.578927491e+02 1.34 1.746694222e+02 4.693848155e+02 5.897135285e+02 1.36 1.422013533e+02 4.118305314e+02 5.257410147e+02 1.38 1.159160583e+02 3.577889132e+02 4.656953764e+02 1.40 9.458379595e+01 3.069720639e+02 4.093131154e+02 1.42 7.716506601e+01 2.591002256e+02 3.564012781e+02 1.44 6.283600072e+01 2.158809103e+02 3.067339770e+02 1.46 5.095560778e+01 1.787528094e+02 2.600308623e+02 1.48 4.103055998e+01 1.478442744e+02 2.167317489e+02 1.50 3.269261436e+01 1.221951146e+02 1.804983411e+02 1.52 2.568278095e+01 1.008932548e+02 1.506040699e+02 1.54 1.983921580e+01 8.317751624e+01 1.257944414e+02 1.56 1.504877025e+01 6.842523025e+01 1.050759362e+02 1.58 1.116459303e+01 5.613194406e+01 8.766431074e+01 1.60 8.033492723e+00 4.588306033e+01 7.293020943e+01 1.62 6.028849255e+00 3.732680537e+01 6.039286483e+01 1.64 4.026952187e+00 3.017926710e+01 4.967922658e+01 1.66 2.432189205e+00 2.422597190e+01 4.049936051e+01 1.68 1.156336885e+00 1.873220648e+01 3.263165549e+01 1.70 1.127149467e-01 1.422872166e+01 2.590846391e+01 1.72 -7.349521380e-01 1.098245164e+01 2.020721412e+01 1.74 -1.230502092e+00 8.291825811e+00 1.544142548e+01 1.76 -1.553320881e+00 6.071211086e+00 1.151348023e+01 1.78 -1.882631103e+00 4.236619620e+00 8.312851947e+00 1.80 -2.113828710e+00 2.713645387e+00 5.744183160e+00 1.82 -2.272455208e+00 1.956765738e+00 4.229802598e+00 1.84 -2.383217256e+00 9.260295894e-01 2.684437714e+00 1.86 -2.466608515e+00 9.136726351e-02 1.512004131e+00 1.88 -2.538914740e+00 -5.896485857e-01 6.106246687e-01 1.90 -2.611393486e+00 -1.153529329e+00 -1.047039048e-01 1.92 -2.688036610e+00 -1.621655093e+00 -6.880276508e-01 1.94 -2.768100740e+00 -1.891607839e+00 -1.075093998e+00 1.96 -2.848528785e+00 -2.031922707e+00 -1.272075341e+00 1.98 -2.932263367e+00 -2.287732518e+00 -1.579702994e+00 2.00 -3.024946025e+00 -2.512009859e+00 -1.857095180e+00 2.02 -3.133225731e+00 -2.703399298e+00 -2.094751477e+00 2.04 -3.258094119e+00 -2.865036176e+00 -2.286387775e+00 2.06 -3.392971524e+00 -2.998983492e+00 -2.437976361e+00 2.08 -3.533054411e+00 -3.111794410e+00 -2.566549847e+00 2.10 -3.670704056e+00 -3.201957913e+00 -2.676888776e+00 2.12 -3.797718361e+00 -3.268532598e+00 -2.771263750e+00 2.14 -3.905687070e+00 -3.314953540e+00 -2.851572407e+00 2.16 -3.985449498e+00 -3.345111980e+00 -2.920340129e+00 2.18 -4.028592751e+00 -3.362782210e+00 -2.981024842e+00 2.20 -4.035034429e+00 -3.371814079e+00 -3.037080062e+00 2.22 -4.008876910e+00 -3.376351985e+00 -3.092506467e+00 2.24 -3.955020231e+00 -3.381983281e+00 -3.153850284e+00 2.26 -3.878547156e+00 -3.394529722e+00 -3.228029047e+00 2.28 -3.784277813e+00 -3.416324297e+00 -3.316919771e+00 2.30 -3.676889593e+00 -3.446683529e+00 -3.417368809e+00 2.32 -3.560836682e+00 -3.484823755e+00 -3.525589307e+00 2.34 -3.440115949e+00 -3.528943708e+00 -3.636245804e+00 2.36 -3.318625454e+00 -3.576994283e+00 -3.743300577e+00 2.38 -3.200282648e+00 -3.626354906e+00 -3.840269360e+00 2.40 -3.089025903e+00 -3.672102451e+00 -3.920654395e+00 2.42 -2.988799482e+00 -3.708785224e+00 -3.977960839e+00 2.44 -2.903574642e+00 -3.732063967e+00 -4.007335741e+00 2.46 -2.835713954e+00 -3.741826262e+00 -4.010137469e+00 2.48 -2.783818363e+00 -3.739034994e+00 -3.989218361e+00 2.50 -2.746151987e+00 -3.724720067e+00 -3.947421295e+00 2.52 -2.721007490e+00 -3.699954648e+00 -3.887634383e+00 2.54 -2.706783964e+00 -3.665967215e+00 -3.812983376e+00 2.56 -2.701957395e+00 -3.624021115e+00 -3.726653507e+00 2.58 -2.705009701e+00 -3.575371874e+00 -3.631829690e+00 2.60 -2.714424528e+00 -3.521188529e+00 -3.531696645e+00 2.62 -2.728662005e+00 -3.462522708e+00 -3.429338283e+00 2.64 -2.746082392e+00 -3.400319382e+00 -3.327519960e+00 2.66 -2.765021588e+00 -3.335488560e+00 -3.229105267e+00 2.68 -2.783818324e+00 -3.268942148e+00 -3.136988527e+00 2.70 -2.800811695e+00 -3.201593993e+00 -3.054066506e+00 2.72 -2.814112545e+00 -3.134371233e+00 -2.983254989e+00 2.74 -2.821429951e+00 -3.068023697e+00 -2.927217559e+00 2.76 -2.820435105e+00 -3.002731128e+00 -2.885863776e+00 2.78 -2.808800737e+00 -2.940155206e+00 -2.857769325e+00 2.80 -2.784201086e+00 -2.881940094e+00 -2.841501186e+00 2.82 -2.744307017e+00 -2.829403377e+00 -2.835606129e+00 2.84 -2.687336335e+00 -2.783495176e+00 -2.838552427e+00 2.86 -2.616048196e+00 -2.744836769e+00 -2.848787686e+00 2.88 -2.535039861e+00 -2.713667391e+00 -2.864757945e+00 2.90 -2.448369701e+00 -2.689729047e+00 -2.884907379e+00 2.92 -2.359540313e+00 -2.672449000e+00 -2.907677975e+00 2.94 -2.271498413e+00 -2.660945476e+00 -2.931509171e+00 2.96 -2.186634724e+00 -2.654020801e+00 -2.954837452e+00 2.98 -2.087683904e+00 -2.650161386e+00 -2.976094828e+00 3.00 -1.863123919e+00 -2.647537722e+00 -2.993686270e+00 3.02 -1.595804047e+00 -2.644041472e+00 -3.006048453e+00 3.04 -1.361470090e+00 -2.637421621e+00 -3.011840325e+00 3.06 -1.191152073e+00 -2.625936739e+00 -3.009777120e+00 3.08 -1.084322219e+00 -2.608618988e+00 -2.998575449e+00 3.10 -1.022590526e+00 -2.584546948e+00 -2.976955584e+00 3.12 -9.828151255e-01 -2.552800010e+00 -2.943639168e+00 3.14 -9.480777464e-01 -2.512458348e+00 -2.897348468e+00 3.16 -9.136793271e-01 -2.462603406e+00 -2.836807154e+00 3.18 -8.796137701e-01 -2.403100856e+00 -2.761914785e+00 3.20 -8.460240399e-01 -2.336088592e+00 -2.675978869e+00 3.22 -8.130478361e-01 -2.263934735e+00 -2.582638202e+00 3.24 -7.808162177e-01 -2.188840879e+00 -2.485174979e+00 3.26 -7.494526471e-01 -2.112804649e+00 -2.386515295e+00 3.28 -7.190717833e-01 -2.037413218e+00 -2.289229316e+00 3.30 -6.897780964e-01 -1.908238723e+00 -2.195531274e+00 3.32 -6.616484439e-01 -1.718099983e+00 -2.107215677e+00 3.34 -6.346826624e-01 -1.509889279e+00 -1.963393460e+00 3.36 -6.088497326e-01 -1.312919907e+00 -1.728839977e+00 3.38 -5.841019204e-01 -1.144527331e+00 -1.482873794e+00 3.40 -5.603727724e-01 -1.012016298e+00 -1.271899266e+00 3.42 -5.375747947e-01 -9.149131784e-01 -1.114853827e+00 3.44 -5.155992226e-01 -8.474167912e-01 -1.010897705e+00 3.46 -4.943653872e-01 -8.009193968e-01 -9.473107119e-01 3.48 -4.738320666e-01 -7.664472059e-01 -9.070853759e-01 3.50 -4.539597612e-01 -7.368405346e-01 -8.756264541e-01 3.52 -4.347091335e-01 -7.085230566e-01 -8.457726049e-01 3.54 -4.160410197e-01 -6.810101649e-01 -8.166295812e-01 3.56 -3.979164396e-01 -6.542410417e-01 -7.880961531e-01 3.58 -3.802966101e-01 -6.281477851e-01 -7.600716498e-01 3.60 -3.631429589e-01 -6.026539029e-01 -7.324559705e-01 3.62 -3.464171411e-01 -5.776724818e-01 -7.051496082e-01 3.64 -3.300810559e-01 -5.531039255e-01 -6.780536745e-01 3.66 -3.140968684e-01 -5.288468409e-01 -6.510699345e-01 3.68 -2.984270315e-01 -5.048265416e-01 -6.241008418e-01 3.70 -2.830343121e-01 -4.809740177e-01 -5.970495850e-01 3.72 -2.678879780e-01 -4.572372746e-01 -5.698447633e-01 3.74 -2.529822995e-01 -4.336306342e-01 -5.425143231e-01 3.76 -2.383181215e-01 -4.101855461e-01 -5.151117916e-01 3.78 -2.238967526e-01 -3.869342411e-01 -4.876922100e-01 3.80 -2.097200187e-01 -3.639098148e-01 -4.603120999e-01 3.82 -1.957903254e-01 -3.411463253e-01 -4.330292154e-01 3.84 -1.821107374e-01 -3.186789107e-01 -4.059026777e-01 3.86 -1.686887061e-01 -2.965439302e-01 -3.789931483e-01 3.88 -1.555426264e-01 -2.747791327e-01 -3.523630356e-01 3.90 -1.426936221e-01 -2.534238657e-01 -3.260767523e-01 3.92 -1.301639444e-01 -2.325193295e-01 -3.002010309e-01 3.94 -1.179771915e-01 -2.121088992e-01 -2.748053181e-01 3.96 -1.061586351e-01 -1.922385230e-01 -2.499622802e-01 3.98 -9.473516035e-02 -1.729572646e-01 -2.257484489e-01 4.00 -8.373673440e-02 -1.543180062e-01 -2.022450753e-01 4.02 -7.315246430e-02 -1.363782106e-01 -1.795392777e-01 4.04 -6.323988477e-02 -1.192018777e-01 -1.577256954e-01 4.06 -5.473455475e-02 -1.027936600e-01 -1.369082078e-01 4.08 -4.296915067e-02 -8.794800044e-02 -1.172007304e-01 4.10 -3.034906385e-02 -7.279224613e-02 -9.892786998e-02 4.12 -2.087344324e-02 -5.572579737e-02 -8.146174856e-02 4.14 -1.483965948e-02 -4.021307115e-02 -5.951712958e-02 4.16 -1.138069207e-02 -3.073871019e-02 -4.529890175e-02 4.18 -9.560432673e-03 -2.583633654e-02 -3.802819754e-02 4.20 -8.562647898e-03 -2.315814277e-02 -3.411163940e-02 4.22 -7.753379092e-03 -2.097628437e-02 -3.093025748e-02 4.24 -7.004930723e-03 -1.895131700e-02 -2.797484420e-02 4.26 -6.314280786e-03 -1.707699291e-02 -2.523653449e-02 4.28 -5.678406669e-03 -1.534706304e-02 -2.270646117e-02 4.30 -5.094285808e-03 -1.375527828e-02 -2.037575704e-02 4.32 -4.558895607e-03 -1.229538950e-02 -1.823555483e-02 4.34 -4.069246879e-03 -1.096114765e-02 -1.627698752e-02 4.36 -3.622796941e-03 -9.746303565e-03 -1.449118776e-02 4.38 -3.217322118e-03 -8.644608242e-03 -1.286928847e-02 4.40 -2.850605610e-03 -7.649812519e-03 -1.140242244e-02 4.42 -2.520430605e-03 -6.755667278e-03 -1.008172242e-02 4.44 -2.224580321e-03 -5.955923472e-03 -8.898321285e-03 4.46 -1.960837958e-03 -5.244331993e-03 -7.843351832e-03 4.48 -1.726986704e-03 -4.614643660e-03 -6.907946816e-03 4.50 -1.520809787e-03 -4.060609504e-03 -6.083239148e-03 4.52 -1.340090388e-03 -3.575980334e-03 -5.360361552e-03 4.54 -1.182611725e-03 -3.154507096e-03 -4.730446899e-03 4.56 -1.046156993e-03 -2.789940659e-03 -4.184627974e-03 4.58 -9.285093860e-04 -2.476031917e-03 -3.714037544e-03 4.60 -8.274521253e-04 -2.206539001e-03 -3.309808501e-03 4.62 -7.407683993e-04 -1.975382398e-03 -2.963073597e-03 4.64 -6.662414240e-04 -1.776643797e-03 -2.664965696e-03 4.66 -6.016543861e-04 -1.604411696e-03 -2.406617544e-03 4.68 -5.447905007e-04 -1.452774668e-03 -2.179162003e-03 4.70 -4.934329602e-04 -1.315821227e-03 -1.973731841e-03 4.72 -4.457161678e-04 -1.188576448e-03 -1.782864671e-03 4.74 -4.011792759e-04 -1.069811402e-03 -1.604717103e-03 4.76 -3.597126281e-04 -9.592336750e-04 -1.438850512e-03 4.78 -3.212065732e-04 -8.565508618e-04 -1.284826293e-03 4.80 -2.855514802e-04 -7.614706138e-04 -1.142205921e-03 4.82 -2.526376776e-04 -6.737004737e-04 -1.010550711e-03 4.84 -2.223555067e-04 -5.929480177e-04 -8.894220266e-04 4.86 -1.945953454e-04 -5.189209211e-04 -7.783813817e-04 4.88 -1.692475012e-04 -4.513266700e-04 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-1.315824042e-06 -1.973736062e-06 5.26 -1.462013751e-07 -3.898703335e-07 -5.848055002e-07 5.28 -1.827913373e-08 -4.874435661e-08 -7.311653492e-08 5.30 0.000000000e+00 0.000000000e+00 0.000000000e+00 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 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