# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Bonny-G-Castin-N-Terentyev-D--Fe-Ni-Cr # implementation = 2013--Bonny-G--Fe-Ni-Cr--LAMMPS--ipr1 # composition = CrFe3 # 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 4.865513662e+03 nan nan 0.86 4.429661309e+03 nan nan 0.88 4.040169369e+03 nan nan 0.90 3.691474038e+03 5.254517844e+03 nan 0.92 3.376361680e+03 nan nan 0.94 3.087675101e+03 4.380303700e+03 4.999747552e+03 0.96 2.822516790e+03 4.001393789e+03 4.601167557e+03 0.98 2.579263311e+03 3.659356903e+03 4.231090607e+03 1.00 2.356516271e+03 3.352134055e+03 3.887825419e+03 1.02 2.153213482e+03 3.077625343e+03 3.570138201e+03 1.04 1.968314716e+03 2.833301366e+03 3.277255072e+03 1.06 1.800661231e+03 2.615570645e+03 3.008432037e+03 1.08 1.649139349e+03 2.420433295e+03 2.762882187e+03 1.10 1.512581606e+03 2.243645603e+03 2.539927986e+03 1.12 1.389524716e+03 2.081219338e+03 2.338609321e+03 1.14 1.278048706e+03 1.931497807e+03 2.157215578e+03 1.16 1.176165499e+03 1.793264613e+03 1.994029019e+03 1.18 1.081813545e+03 1.665322646e+03 1.847305099e+03 1.20 9.937563143e+02 1.546505047e+03 1.714717360e+03 1.22 9.113022990e+02 1.435864269e+03 1.593200289e+03 1.24 8.337923779e+02 1.332632771e+03 1.480303394e+03 1.26 7.607015458e+02 1.236092282e+03 1.375196378e+03 1.28 6.915828516e+02 1.145567680e+03 1.277256544e+03 1.30 6.259005008e+02 1.060428561e+03 1.185891931e+03 1.32 5.630608484e+02 9.800977125e+02 1.100540566e+03 1.34 5.026669875e+02 9.040837966e+02 1.020646782e+03 1.36 4.443925733e+02 8.319331339e+02 9.456255442e+02 1.38 3.879845194e+02 7.630464748e+02 8.748834905e+02 1.40 3.335262545e+02 6.968743189e+02 8.079196549e+02 1.42 2.850550363e+02 6.331478449e+02 7.442893617e+02 1.44 2.432520959e+02 5.716800340e+02 6.835696748e+02 1.46 2.072859344e+02 5.123091778e+02 6.253672869e+02 1.48 1.764309496e+02 4.548878349e+02 5.693579990e+02 1.50 1.500464129e+02 3.992844359e+02 5.152684702e+02 1.52 1.275551220e+02 3.454353462e+02 4.628560018e+02 1.54 1.084404571e+02 2.967425947e+02 4.119047099e+02 1.56 9.225702398e+01 2.547721093e+02 3.622344032e+02 1.58 7.860304180e+01 2.186524870e+02 3.148950644e+02 1.60 6.710717850e+01 1.876201393e+02 2.730744145e+02 1.62 5.743062557e+01 1.610176151e+02 2.364065545e+02 1.64 4.927073631e+01 1.382674420e+02 2.043708237e+02 1.66 4.236985344e+01 1.188576602e+02 1.764907316e+02 1.68 3.650872040e+01 1.023315145e+02 1.523167109e+02 1.70 3.149945935e+01 8.827879903e+01 1.314258772e+02 1.72 2.718445818e+01 7.633381266e+01 1.134236547e+02 1.74 2.343723705e+01 6.617276520e+01 9.794502817e+01 1.76 2.016252126e+01 5.750919861e+01 8.465598267e+01 1.78 1.728536084e+01 5.009345063e+01 7.325501910e+01 1.80 1.474301034e+01 4.371055882e+01 6.347663471e+01 1.82 1.248456802e+01 3.817761576e+01 5.508700113e+01 1.84 1.046938989e+01 3.334647399e+01 4.788089918e+01 1.86 8.664063504e+00 2.910842570e+01 4.167992243e+01 1.88 7.040063764e+00 2.537367543e+01 3.632957771e+01 1.90 5.574458618e+00 2.206924253e+01 3.169702074e+01 1.92 4.252920336e+00 1.913422547e+01 2.766939455e+01 1.94 3.064473021e+00 1.651773127e+01 2.414999623e+01 1.96 2.000219684e+00 1.417817018e+01 2.105837054e+01 1.98 1.052090523e+00 1.208271432e+01 1.832740088e+01 2.00 2.125774095e-01 1.020547476e+01 1.590124344e+01 2.02 -5.253733084e-01 8.523529257e+00 1.373392252e+01 2.04 -1.168443774e+00 7.016450508e+00 1.178742993e+01 2.06 -1.722377200e+00 5.665005826e+00 1.002992009e+01 2.08 -2.191176881e+00 4.451166055e+00 8.433694315e+00 2.10 -2.582759063e+00 3.358136164e+00 6.974349096e+00 2.12 -2.905246492e+00 2.371392084e+00 5.631927632e+00 2.14 -3.165905350e+00 1.481642733e+00 4.395448747e+00 2.16 -3.371746903e+00 6.809039298e-01 3.256629513e+00 2.18 -3.529637772e+00 -3.968295478e-02 2.209660247e+00 2.20 -3.646326907e+00 -6.860343444e-01 1.250949373e+00 2.22 -3.729078708e+00 -1.261899478e+00 3.775260296e-01 2.24 -3.785809095e+00 -1.770668416e+00 -4.122590786e-01 2.26 -3.822711433e+00 -2.215551236e+00 -1.118343720e+00 2.28 -3.842279948e+00 -2.599509358e+00 -1.740238351e+00 2.30 -3.847168650e+00 -2.924775983e+00 -2.277185604e+00 2.32 -3.840365125e+00 -3.193988811e+00 -2.729399175e+00 2.34 -3.824850768e+00 -3.412855185e+00 -3.101707288e+00 2.36 -3.803196240e+00 -3.587617026e+00 -3.400339278e+00 2.38 -3.776807279e+00 -3.723536857e+00 -3.632046116e+00 2.40 -3.746856925e+00 -3.825207397e+00 -3.804609988e+00 2.42 -3.714504314e+00 -3.897238758e+00 -3.926480278e+00 2.44 -3.680897457e+00 -3.944409168e+00 -4.006057388e+00 2.46 -3.647187498e+00 -3.971469706e+00 -4.051687092e+00 2.48 -3.614607294e+00 -3.983119248e+00 -4.071667089e+00 2.50 -3.584050631e+00 -3.984010334e+00 -4.074252826e+00 2.52 -3.555389654e+00 -3.978036209e+00 -4.066565657e+00 2.54 -3.527977099e+00 -3.966493018e+00 -4.051286981e+00 2.56 -3.501070384e+00 -3.950318310e+00 -4.029868418e+00 2.58 -3.473939792e+00 -3.930448626e+00 -4.003728031e+00 2.60 -3.445869259e+00 -3.907806214e+00 -3.974289259e+00 2.62 -3.416143767e+00 -3.883385736e+00 -3.942953268e+00 2.64 -3.384049132e+00 -3.857982387e+00 -3.910702961e+00 2.66 -3.348872284e+00 -3.831574333e+00 -3.877798951e+00 2.68 -3.309902457e+00 -3.803854633e+00 -3.844416768e+00 2.70 -3.266459773e+00 -3.774509165e+00 -3.810717848e+00 2.72 -3.218205064e+00 -3.743221342e+00 -3.776813653e+00 2.74 -3.165362800e+00 -3.709672125e+00 -3.742564329e+00 2.76 -3.108217385e+00 -3.673541048e+00 -3.707583206e+00 2.78 -3.047060195e+00 -3.634522985e+00 -3.671488382e+00 2.80 -2.982252706e+00 -3.592497903e+00 -3.634168807e+00 2.82 -2.914201569e+00 -3.547465800e+00 -3.595686420e+00 2.84 -2.843314463e+00 -3.499429825e+00 -3.556100609e+00 2.86 -2.770003318e+00 -3.448394697e+00 -3.515465581e+00 2.88 -2.694684429e+00 -3.394439965e+00 -3.473830600e+00 2.90 -2.617774776e+00 -3.337861913e+00 -3.431240136e+00 2.92 -2.539690045e+00 -3.279002757e+00 -3.387785259e+00 2.94 -2.460788627e+00 -3.218268101e+00 -3.343734160e+00 2.96 -2.381354721e+00 -3.156109034e+00 -3.299394092e+00 2.98 -2.301685367e+00 -3.092979517e+00 -3.255076970e+00 3.00 -2.222086721e+00 -3.029336971e+00 -3.211100893e+00 3.02 -2.142886472e+00 -2.965656548e+00 -3.167830886e+00 3.04 -2.064540793e+00 -2.902420727e+00 -3.125675897e+00 3.06 -1.987481157e+00 -2.839919779e+00 -3.084759413e+00 3.08 -1.912025527e+00 -2.778144934e+00 -3.044756840e+00 3.10 -1.838480653e+00 -2.717060451e+00 -3.005306732e+00 3.12 -1.767151315e+00 -2.656600734e+00 -2.966049531e+00 3.14 -1.698330963e+00 -2.596677832e+00 -2.926627604e+00 3.16 -1.632109904e+00 -2.537226311e+00 -2.886685254e+00 3.18 -1.568377302e+00 -2.478190836e+00 -2.845868719e+00 3.20 -1.507009983e+00 -2.419516980e+00 -2.803826170e+00 3.22 -1.447880292e+00 -2.361151017e+00 -2.760207681e+00 3.24 -1.390855505e+00 -2.303035726e+00 -2.714665203e+00 3.26 -1.335797250e+00 -2.245040470e+00 -2.666852526e+00 3.28 -1.282560826e+00 -2.186969632e+00 -2.616425232e+00 3.30 -1.230994549e+00 -2.128625081e+00 -2.563040639e+00 3.32 -1.180961842e+00 -2.069869254e+00 -2.506444120e+00 3.34 -1.132408825e+00 -2.010778219e+00 -2.446728682e+00 3.36 -1.085222984e+00 -1.951371959e+00 -2.384075576e+00 3.38 -1.039292355e+00 -1.891664331e+00 -2.318702876e+00 3.40 -9.946089687e-01 -1.831728900e+00 -2.250922841e+00 3.42 -9.511653812e-01 -1.771646553e+00 -2.181064014e+00 3.44 -9.087792749e-01 -1.711494890e+00 -2.109456059e+00 3.46 -8.682243801e-01 -1.651347558e+00 -2.036429617e+00 3.48 -8.303113812e-01 -1.591273486e+00 -1.962316148e+00 3.50 -7.900707989e-01 -1.531335990e+00 -1.887447733e+00 3.52 -7.470479429e-01 -1.471591740e+00 -1.812156844e+00 3.54 -7.057594266e-01 -1.412089506e+00 -1.736776077e+00 3.56 -6.686295628e-01 -1.352872085e+00 -1.661637811e+00 3.58 -6.357823427e-01 -1.294064538e+00 -1.587070058e+00 3.60 -6.065309741e-01 -1.235863417e+00 -1.513356262e+00 3.62 -5.800385651e-01 -1.178452467e+00 -1.440751141e+00 3.64 -5.555334205e-01 -1.122015671e+00 -1.369518868e+00 3.66 -5.323214886e-01 -1.066737841e+00 -1.299930600e+00 3.68 -5.097758870e-01 -1.012804195e+00 -1.232257883e+00 3.70 -4.876637877e-01 -9.604007372e-01 -1.166772317e+00 3.72 -4.660187571e-01 -9.097142065e-01 -1.103745534e+00 3.74 -4.448796891e-01 -8.609281235e-01 -1.043442794e+00 3.76 -4.242857758e-01 -8.141595886e-01 -9.860309307e-01 3.78 -4.042759496e-01 -7.694702679e-01 -9.315941817e-01 3.80 -3.848884118e-01 -7.268874505e-01 -8.802125625e-01 3.82 -3.661623414e-01 -6.863548962e-01 -8.319627722e-01 3.84 -3.481364465e-01 -6.491578456e-01 -7.868463295e-01 3.86 -3.308239413e-01 -6.147705451e-01 -7.449122510e-01 3.88 -3.142142552e-01 -5.802965255e-01 -7.076262031e-01 3.90 -2.982766500e-01 -5.450446596e-01 -6.722913512e-01 3.92 -2.830054586e-01 -5.107486969e-01 -6.359845186e-01 3.94 -2.683496777e-01 -4.794844040e-01 -5.998746792e-01 3.96 -2.543066578e-01 -4.517411488e-01 -5.672291715e-01 3.98 -2.407954916e-01 -4.278119709e-01 -5.392048521e-01 4.00 -2.274641095e-01 -4.077718696e-01 -5.156326264e-01 4.02 -2.148867647e-01 -3.907086295e-01 -4.958351424e-01 4.04 -2.034948476e-01 -3.750563832e-01 -4.790150172e-01 4.06 -1.937185074e-01 -3.600379273e-01 -4.643979224e-01 4.08 -1.847053114e-01 -3.452522433e-01 -4.512548174e-01 4.10 -1.749845412e-01 -3.305770268e-01 -4.388809891e-01 4.12 -1.637524573e-01 -3.161259127e-01 -4.266913038e-01 4.14 -1.507239432e-01 -3.021591355e-01 -4.145699835e-01 4.16 -1.359099222e-01 -2.888718394e-01 -4.025205300e-01 4.18 -1.197959800e-01 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-2.064704440e-05 -1.288652629e-01 -1.932978943e-01 4.56 -8.085473040e-09 -1.235561136e-01 -1.853341704e-01 4.58 0.000000000e+00 -1.178607814e-01 -1.767911720e-01 4.60 0.000000000e+00 -1.113962057e-01 -1.670943086e-01 4.62 0.000000000e+00 -1.039902672e-01 -1.559854008e-01 4.64 0.000000000e+00 -9.562598240e-02 -1.434389736e-01 4.66 0.000000000e+00 -8.635082396e-02 -1.295262359e-01 4.68 0.000000000e+00 -7.663553887e-02 -1.149533083e-01 4.70 0.000000000e+00 -6.698758388e-02 -1.004813758e-01 4.72 0.000000000e+00 -5.775065109e-02 -8.662597663e-02 4.74 0.000000000e+00 -4.914375776e-02 -7.371563665e-02 4.76 0.000000000e+00 -4.129289609e-02 -6.193934414e-02 4.78 0.000000000e+00 -3.425632118e-02 -5.138448178e-02 4.80 0.000000000e+00 -2.804444781e-02 -4.206667172e-02 4.82 0.000000000e+00 -2.263522455e-02 -3.395283682e-02 4.84 0.000000000e+00 -1.798575770e-02 -2.697863655e-02 4.86 0.000000000e+00 -1.404086690e-02 -2.106130034e-02 4.88 0.000000000e+00 -1.073916910e-02 -1.610875365e-02 4.90 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