# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Groger-R-Vitek-V-Dlouhy-A--Co-Cr-Fe-Mn-Ni # implementation = 2020--Groger-R--Co-Cr-Fe-Mn-Ni--LAMMPS--ipr1 # composition = CoFe3 # 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 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 3.517355459e+04 nan nan 1.02 2.768476152e+04 nan nan 1.04 2.188710546e+04 nan nan 1.06 1.737703410e+04 nan nan 1.08 1.385234499e+04 nan nan 1.10 1.108549992e+04 2.801929750e+04 nan 1.12 8.904278507e+03 2.252851614e+04 3.005090037e+04 1.14 7.177671551e+03 1.817991625e+04 2.425607793e+04 1.16 5.805535828e+03 1.472214985e+04 1.964778690e+04 1.18 4.710962866e+03 1.196215159e+04 1.596894189e+04 1.20 3.834621616e+03 9.750952279e+03 1.302116812e+04 1.22 3.130540654e+03 7.973105454e+03 1.065072295e+04 1.24 2.562950842e+03 6.538765287e+03 8.737950422e+03 1.26 2.103907394e+03 5.377724586e+03 7.189344227e+03 1.28 1.731493414e+03 4.434905369e+03 5.931544215e+03 1.30 1.428453571e+03 3.666932275e+03 4.906774845e+03 1.32 1.181153348e+03 3.039520850e+03 4.069365669e+03 1.34 9.787811632e+02 2.525475556e+03 3.383086413e+03 1.36 8.127339874e+02 2.103148337e+03 2.819095111e+03 1.38 6.761435545e+02 1.755249677e+03 2.354355023e+03 1.40 5.635084287e+02 1.467926589e+03 1.970406317e+03 1.42 4.704087110e+02 1.230044012e+03 1.652409633e+03 1.44 3.932832541e+02 1.032624001e+03 1.388399848e+03 1.46 3.292539609e+02 8.684070178e+02 1.168701167e+03 1.48 2.759879953e+02 7.315063679e+02 9.854661648e+02 1.50 2.315895652e+02 6.171356137e+02 8.323126281e+02 1.52 1.945137463e+02 5.213919439e+02 7.040360895e+02 1.54 1.634980707e+02 4.410847200e+02 5.963811362e+02 1.56 1.375085268e+02 3.735987739e+02 5.058588491e+02 1.58 1.156964321e+02 3.167851943e+02 4.296021210e+02 1.60 9.736358579e+01 2.688743418e+02 3.652490476e+02 1.62 8.193395558e+01 2.284052663e+02 3.108494455e+02 1.64 6.893114547e+01 1.941685806e+02 2.647889594e+02 1.66 5.796057284e+01 1.651612383e+02 2.257285812e+02 1.68 4.869481200e+01 1.405496434e+02 1.925553747e+02 1.70 4.086160819e+01 1.196396098e+02 1.643423556e+02 1.72 3.423389063e+01 1.018519940e+02 1.403159472e+02 1.74 2.862197751e+01 8.670278530e+01 1.198289738e+02 1.76 2.386727486e+01 7.378658818e+01 1.023391302e+02 1.78 1.983698233e+01 6.276302004e+01 8.739124974e+01 1.80 1.641976647e+01 5.334590849e+01 7.460266570e+01 1.82 1.352210883e+01 4.529434523e+01 6.365118082e+01 1.84 1.106512074e+01 3.840507792e+01 5.426513552e+01 1.86 8.982177838e+00 3.250641038e+01 4.621476188e+01 1.88 7.217003069e+00 2.745316290e+01 3.930519758e+01 1.90 5.722047256e+00 2.312243558e+01 3.337122586e+01 1.92 4.457129779e+00 1.941008207e+01 2.827258633e+01 1.94 3.388232279e+00 1.622757591e+01 2.388989630e+01 1.96 2.486545353e+00 1.349939700e+01 2.012143695e+01 1.98 1.727575801e+00 1.116094260e+01 1.688059163e+01 2.00 1.090387417e+00 9.157054324e+00 1.409349762e+01 2.02 5.570584681e-01 7.440628985e+00 1.169694149e+01 2.04 1.122733634e-01 5.971409343e+00 9.636717557e+00 2.06 -2.570444697e-01 4.714852783e+00 7.866375609e+00 2.08 -5.620602998e-01 3.641351739e+00 6.346087484e+00 2.10 -8.123041330e-01 2.725508675e+00 5.041677860e+00 2.12 -1.015902566e+00 1.945500287e+00 3.923694537e+00 2.14 -1.179773600e+00 1.282565506e+00 2.966742039e+00 2.16 -1.309811774e+00 7.205730493e-01 2.148959643e+00 2.18 -1.411120485e+00 2.456555597e-01 1.451523676e+00 2.20 -1.488100079e+00 -1.541001294e-01 8.582292519e-01 2.22 -1.544531776e+00 -4.889575296e-01 3.550878683e-01 2.24 -1.583674568e+00 -7.678974064e-01 -7.013703947e-02 2.26 -1.608322589e+00 -9.987074713e-01 -4.280822877e-01 2.28 -1.620845606e+00 -1.188110320e+00 -7.279649956e-01 2.30 -1.623248256e+00 -1.341910417e+00 -9.777725228e-01 2.32 -1.617224319e+00 -1.465113108e+00 -1.184419411e+00 2.34 -1.604187325e+00 -1.562026547e+00 -1.353860206e+00 2.36 -1.585337227e+00 -1.636406073e+00 -1.491249039e+00 2.38 -1.561715141e+00 -1.691578165e+00 -1.601067769e+00 2.40 -1.534190485e+00 -1.730434316e+00 -1.687194859e+00 2.42 -1.503477654e+00 -1.755478891e+00 -1.752977486e+00 2.44 -1.470186779e+00 -1.768876328e+00 -1.801294720e+00 2.46 -1.434847059e+00 -1.772491464e+00 -1.834611479e+00 2.48 -1.397933176e+00 -1.767923943e+00 -1.855024542e+00 2.50 -1.359892607e+00 -1.756537558e+00 -1.864302592e+00 2.52 -1.321113197e+00 -1.739485223e+00 -1.864005199e+00 2.54 -1.281928672e+00 -1.717730186e+00 -1.855606859e+00 2.56 -1.242625605e+00 -1.692064141e+00 -1.840406124e+00 2.58 -1.203449293e+00 -1.663155859e+00 -1.819533878e+00 2.60 -1.164605845e+00 -1.631613123e+00 -1.793967929e+00 2.62 -1.126264380e+00 -1.597937289e+00 -1.764546616e+00 2.64 -1.088566354e+00 -1.562543893e+00 -1.731995580e+00 2.66 -1.051629097e+00 -1.525837601e+00 -1.696942055e+00 2.68 -1.015548146e+00 -1.488186836e+00 -1.659925911e+00 2.70 -9.803991190e-01 -1.449906578e+00 -1.621409226e+00 2.72 -9.462392242e-01 -1.411249819e+00 -1.581795786e+00 2.74 -9.131084282e-01 -1.372417592e+00 -1.541450128e+00 2.76 -8.810302184e-01 -1.333580024e+00 -1.500688002e+00 2.78 -8.500063357e-01 -1.294880878e+00 -1.459779712e+00 2.80 -8.200158929e-01 -1.256440885e+00 -1.418954652e+00 2.82 -7.910248131e-01 -1.218360560e+00 -1.378405152e+00 2.84 -7.629943333e-01 -1.180722580e+00 -1.338289725e+00 2.86 -7.358886766e-01 -1.143593772e+00 -1.298735782e+00 2.88 -7.096625729e-01 -1.107031586e+00 -1.259841903e+00 2.90 -6.842639863e-01 -1.071096113e+00 -1.221679690e+00 2.92 -6.596609899e-01 -1.035841744e+00 -1.184295287e+00 2.94 -6.358264190e-01 -1.001315909e+00 -1.147710579e+00 2.96 -6.127313499e-01 -9.675599611e-01 -1.111925063e+00 2.98 -5.903533885e-01 -9.346099009e-01 -1.076949317e+00 3.00 -5.686796531e-01 -9.024969378e-01 -1.042811726e+00 3.02 -5.476977800e-01 -8.712479252e-01 -1.009522461e+00 3.04 -5.273963423e-01 -8.408856778e-01 -9.770863416e-01 3.06 -5.077648200e-01 -8.114291873e-01 -9.455047225e-01 3.08 -4.887934380e-01 -7.828937488e-01 -9.147759521e-01 3.10 -4.704729782e-01 -7.552910090e-01 -8.848957266e-01 3.12 -4.527945678e-01 -7.286289458e-01 -8.558573465e-01 3.14 -4.357494482e-01 -7.029117882e-01 -8.276518903e-01 3.16 -4.193287255e-01 -6.781398280e-01 -8.002683130e-01 3.18 -4.035231065e-01 -6.543056522e-01 -7.736934809e-01 3.20 -3.883226213e-01 -6.313923591e-01 -7.479121476e-01 3.22 -3.737163346e-01 -6.093793569e-01 -7.229068819e-01 3.24 -3.596920469e-01 -5.882425997e-01 -6.986579491e-01 3.26 -3.462359874e-01 -5.679542051e-01 -6.751431549e-01 3.28 -3.333324998e-01 -5.484820471e-01 -6.523376546e-01 3.30 -3.209637214e-01 -5.297893280e-01 -6.302137316e-01 3.32 -3.091115590e-01 -5.118371991e-01 -6.087451551e-01 3.34 -2.977649362e-01 -4.945943947e-01 -5.879220642e-01 3.36 -2.869137734e-01 -4.780291778e-01 -5.677393062e-01 3.38 -2.765466166e-01 -4.621061395e-01 -5.481920613e-01 3.40 -2.666504034e-01 -4.467858392e-01 -5.292757313e-01 3.42 -2.572102268e-01 -4.320244348e-01 -5.109858142e-01 3.44 -2.482090969e-01 -4.177733050e-01 -4.933177670e-01 3.46 -2.396277002e-01 -4.039809879e-01 -4.762668574e-01 3.48 -2.314441592e-01 -3.906191250e-01 -4.598280061e-01 3.50 -2.236337886e-01 -3.776767521e-01 -4.439956210e-01 3.52 -2.161688527e-01 -3.651439581e-01 -4.287634242e-01 3.54 -2.090191729e-01 -3.530115278e-01 -4.141242725e-01 3.56 -2.021639504e-01 -3.412708756e-01 -4.000699724e-01 3.58 -1.955904414e-01 -3.299139759e-01 -3.865910905e-01 3.60 -1.892854004e-01 -3.189332908e-01 -3.736767598e-01 3.62 -1.832347699e-01 -3.083216954e-01 -3.613144817e-01 3.64 -1.774235912e-01 -2.980724009e-01 -3.494899260e-01 3.66 -1.718359158e-01 -2.881788763e-01 -3.381862881e-01 3.68 -1.664561135e-01 -2.786347682e-01 -3.273824149e-01 3.70 -1.612742994e-01 -2.694338199e-01 -3.170543647e-01 3.72 -1.562824217e-01 -2.605697885e-01 -3.071759354e-01 3.74 -1.514724580e-01 -2.520363625e-01 -2.977184367e-01 3.76 -1.468363896e-01 -2.438270772e-01 -2.886504619e-01 3.78 -1.423661753e-01 -2.359352307e-01 -2.799376576e-01 3.80 -1.380537255e-01 -2.283537991e-01 -2.715424928e-01 3.82 -1.338909248e-01 -2.210753504e-01 -2.634246525e-01 3.84 -1.298708621e-01 -2.140919601e-01 -2.555570345e-01 3.86 -1.259881014e-01 -2.073951245e-01 -2.479293450e-01 3.88 -1.222374840e-01 -2.009756752e-01 -2.405326938e-01 3.90 -1.186140561e-01 -1.948236930e-01 -2.333587448e-01 3.92 -1.151130608e-01 -1.889284224e-01 -2.263996912e-01 3.94 -1.117299306e-01 -1.832781847e-01 -2.196482293e-01 3.96 -1.084602795e-01 -1.778602930e-01 -2.130975329e-01 3.98 -1.052998956e-01 -1.726609658e-01 -2.067412270e-01 4.00 -1.022447345e-01 -1.676652415e-01 -2.005733618e-01 4.02 -9.929091217e-02 -1.628568927e-01 -1.945883869e-01 4.04 -9.643469853e-02 -1.582183409e-01 -1.887811246e-01 4.06 -9.367251120e-02 -1.537324870e-01 -1.831467446e-01 4.08 -9.100090943e-02 -1.493910685e-01 -1.776807374e-01 4.10 -8.841658833e-02 -1.451889852e-01 -1.723788889e-01 4.12 -8.591637331e-02 -1.411213273e-01 -1.672372543e-01 4.14 -8.349721468e-02 -1.371833671e-01 -1.622521329e-01 4.16 -8.115618257e-02 -1.333705528e-01 -1.574200420e-01 4.18 -7.889046199e-02 -1.296785014e-01 -1.527376920e-01 4.20 -7.669734809e-02 -1.261029931e-01 -1.482019612e-01 4.22 -7.457408090e-02 -1.226399648e-01 -1.438098703e-01 4.24 -7.251666702e-02 -1.192855044e-01 -1.395585583e-01 4.26 -7.052070065e-02 -1.160358452e-01 -1.354452568e-01 4.28 -6.858209614e-02 -1.128873602e-01 -1.314672663e-01 4.30 -6.669708191e-02 -1.098365570e-01 -1.276219313e-01 4.32 -6.486218854e-02 -1.068800725e-01 -1.239066163e-01 4.34 -6.307423698e-02 -1.040146684e-01 -1.203186817e-01 4.36 -6.133032680e-02 -1.012372258e-01 -1.168554598e-01 4.38 -5.962782462e-02 -9.854474117e-02 -1.135142314e-01 4.40 -5.796435252e-02 -9.593432172e-02 -1.102922016e-01 4.42 -5.633777662e-02 -9.340318114e-02 -1.071864771e-01 4.44 -5.474619573e-02 -9.094863556e-02 -1.041940426e-01 4.46 -5.318793001e-02 -8.856809961e-02 -1.013117375e-01 4.48 -5.166150981e-02 -8.625877665e-02 -9.853623324e-02 4.50 -5.016566448e-02 -8.401679385e-02 -9.586401051e-02 4.52 -4.869931132e-02 -8.183822585e-02 -9.329133631e-02 4.54 -4.726154460e-02 -7.971941027e-02 -9.081424159e-02 4.56 -4.585162455e-02 -7.765693854e-02 -8.842849879e-02 4.58 -4.446896656e-02 -7.564764673e-02 -8.612959955e-02 4.60 -4.311313030e-02 -7.368860661e-02 -8.391273259e-02 4.62 -4.178372077e-02 -7.177711667e-02 -8.177276161e-02 4.64 -4.047953787e-02 -6.991069326e-02 -7.970420342e-02 4.66 -3.919903370e-02 -6.808706181e-02 -7.770120612e-02 4.68 -3.794090823e-02 -6.630414813e-02 -7.575775146e-02 4.70 -3.670410261e-02 -6.456006975e-02 -7.387022383e-02 4.72 -3.548778366e-02 -6.285312735e-02 -7.203679061e-02 4.74 -3.429132847e-02 -6.118179623e-02 -7.025571464e-02 4.76 -3.311430893e-02 -5.954471791e-02 -6.852531972e-02 4.78 -3.195647628e-02 -5.794069170e-02 -6.684398842e-02 4.80 -3.081774571e-02 -5.636866639e-02 -6.521015983e-02 4.82 -2.969818094e-02 -5.482773197e-02 -6.362232745e-02 4.84 -2.859797883e-02 -5.331711141e-02 -6.207903721e-02 4.86 -2.751745398e-02 -5.183615251e-02 -6.057888546e-02 4.88 -2.645702334e-02 -5.038431978e-02 -5.912051713e-02 4.90 -2.541719084e-02 -4.896118635e-02 -5.770262393e-02 4.92 -2.439853207e-02 -4.756642598e-02 -5.632394260e-02 4.94 -2.340167884e-02 -4.619980505e-02 -5.498325324e-02 4.96 -2.242730391e-02 -4.486117467e-02 -5.367937773e-02 4.98 -2.147610562e-02 -4.355046275e-02 -5.241117818e-02 5.00 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