# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2009--Stukowski-A-Sadigh-B-Erhart-P-Caro-A--Fe-Cr # implementation = 2009--Stukowski-A--Fe-Cr--LAMMPS--ipr1 # composition = Cr3Fe # 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 3.408205423e+02 nan nan 0.90 3.101820308e+02 nan nan 0.92 2.824503708e+02 nan nan 0.94 2.573083658e+02 nan nan 0.96 2.345428167e+02 nan nan 0.98 2.138905034e+02 3.108380551e+02 3.512815690e+02 1.00 1.950836372e+02 2.850489868e+02 3.226386872e+02 1.02 1.779252338e+02 2.616503598e+02 2.964883211e+02 1.04 1.622912950e+02 2.403283611e+02 2.724747250e+02 1.06 1.480977124e+02 2.208743696e+02 2.504538473e+02 1.08 1.352339745e+02 2.030832325e+02 2.303253088e+02 1.10 1.235561676e+02 1.868248304e+02 2.119861938e+02 1.12 1.129316464e+02 1.719861638e+02 1.952752089e+02 1.14 1.032268309e+02 1.584455242e+02 1.800260340e+02 1.16 9.434783315e+01 1.460673872e+02 1.660658251e+02 1.18 8.620568345e+01 1.346950637e+02 1.532293212e+02 1.20 7.873268559e+01 1.241894598e+02 1.414162740e+02 1.22 7.187057779e+01 1.144502108e+02 1.305392418e+02 1.24 6.556344999e+01 1.053994345e+02 1.205117578e+02 1.26 5.975763577e+01 9.698202703e+01 1.112606179e+02 1.28 5.440084020e+01 8.915549570e+01 1.027273616e+02 1.30 4.944076145e+01 8.186725713e+01 9.485378658e+01 1.32 4.483117824e+01 7.508332651e+01 8.756592704e+01 1.34 4.054882829e+01 6.877463576e+01 8.079334852e+01 1.36 3.657682211e+01 6.291777736e+01 7.447889256e+01 1.38 3.289678619e+01 5.748839645e+01 6.858538569e+01 1.40 2.949537018e+01 5.246311325e+01 6.309893297e+01 1.42 2.635789462e+01 4.781971909e+01 5.799268328e+01 1.44 2.346986345e+01 4.353853046e+01 5.323393618e+01 1.46 2.081682565e+01 3.959967472e+01 4.880075020e+01 1.48 1.838604833e+01 3.598015859e+01 4.466855179e+01 1.50 1.616600733e+01 3.265619028e+01 4.081361799e+01 1.52 1.414571976e+01 2.960463966e+01 3.721609655e+01 1.54 1.231569722e+01 2.679943063e+01 3.386141347e+01 1.56 1.066529240e+01 2.421676961e+01 3.074164271e+01 1.58 9.179102898e+00 2.183322138e+01 2.784887404e+01 1.60 7.841887140e+00 1.962624163e+01 2.517238065e+01 1.62 6.637804182e+00 1.758304479e+01 2.270151252e+01 1.64 5.551492460e+00 1.569522733e+01 2.042639807e+01 1.66 4.573235662e+00 1.395442189e+01 1.833879546e+01 1.68 3.695318222e+00 1.235237095e+01 1.642819571e+01 1.70 2.910189210e+00 1.088110712e+01 1.467762399e+01 1.72 2.211449920e+00 9.532871258e+00 1.306937281e+01 1.74 1.593160185e+00 8.300008820e+00 1.158635760e+01 1.76 1.049220427e+00 7.172914715e+00 1.021353280e+01 1.78 5.731055073e-01 6.145823691e+00 8.941160124e+00 1.80 1.562621712e-01 5.211354128e+00 7.764509128e+00 1.82 -2.161306406e-01 4.361765081e+00 6.678898716e+00 1.84 -5.498148945e-01 3.589392974e+00 5.679776693e+00 1.86 -8.488386421e-01 2.886439909e+00 4.762730029e+00 1.88 -1.116927678e+00 2.245969150e+00 3.923182960e+00 1.90 -1.357943018e+00 1.663901052e+00 3.156357054e+00 1.92 -1.595845800e+00 1.136601954e+00 2.457571128e+00 1.94 -1.828639558e+00 6.599323685e-01 1.823181446e+00 1.96 -2.036316861e+00 2.292485312e-01 1.250063154e+00 1.98 -2.223756006e+00 -1.603091616e-01 7.351327354e-01 2.00 -2.396403731e+00 -5.132779065e-01 2.753668524e-01 2.02 -2.558284021e+00 -8.367330700e-01 -1.369115451e-01 2.04 -2.711704761e+00 -1.136092030e+00 -5.082364382e-01 2.06 -2.858212125e+00 -1.412210387e+00 -8.407644447e-01 2.08 -2.998525805e+00 -1.666172345e+00 -1.137299021e+00 2.10 -3.132183854e+00 -1.931522130e+00 -1.400814485e+00 2.12 -3.257738282e+00 -2.169708484e+00 -1.634286302e+00 2.14 -3.372764008e+00 -2.382629953e+00 -1.849892983e+00 2.16 -3.474110421e+00 -2.572479016e+00 -2.066760822e+00 2.18 -3.560878272e+00 -2.741246178e+00 -2.254559156e+00 2.20 -3.633604002e+00 -2.890842745e+00 -2.417195612e+00 2.22 -3.692279174e+00 -3.023116610e+00 -2.558205217e+00 2.24 -3.736952047e+00 -3.140332085e+00 -2.681602207e+00 2.26 -3.767817334e+00 -3.244632662e+00 -2.791132006e+00 2.28 -3.785429063e+00 -3.337763305e+00 -2.890030615e+00 2.30 -3.790426525e+00 -3.421204167e+00 -2.981034967e+00 2.32 -3.783473387e+00 -3.496134875e+00 -3.066242470e+00 2.34 -3.765207512e+00 -3.563072991e+00 -3.146729608e+00 2.36 -3.736134158e+00 -3.622104791e+00 -3.222783212e+00 2.38 -3.697451120e+00 -3.672987950e+00 -3.293944942e+00 2.40 -3.650592568e+00 -3.715065656e+00 -3.359193950e+00 2.42 -3.597005521e+00 -3.747677250e+00 -3.417655190e+00 2.44 -3.538231007e+00 -3.771643813e+00 -3.470683151e+00 2.46 -3.475733049e+00 -3.787584171e+00 -3.519379573e+00 2.48 -3.410750778e+00 -3.795290278e+00 -3.563610064e+00 2.50 -3.344073453e+00 -3.794609121e+00 -3.603141306e+00 2.52 -3.275680326e+00 -3.785955283e+00 -3.637780670e+00 2.54 -3.205415117e+00 -3.770085904e+00 -3.667536654e+00 2.56 -3.133101717e+00 -3.747864395e+00 -3.692458325e+00 2.58 -3.058610901e+00 -3.720168311e+00 -3.712596776e+00 2.60 -2.982105564e+00 -3.687875552e+00 -3.727998930e+00 2.62 -2.903880207e+00 -3.651845344e+00 -3.738642562e+00 2.64 -2.824240030e+00 -3.612777793e+00 -3.744281825e+00 2.66 -2.743503493e+00 -3.570840921e+00 -3.744666793e+00 2.68 -2.661989485e+00 -3.525957278e+00 -3.739564188e+00 2.70 -2.580042438e+00 -3.478048507e+00 -3.728738509e+00 2.72 -2.498129576e+00 -3.427053643e+00 -3.711975468e+00 2.74 -2.416567484e+00 -3.372961423e+00 -3.689151447e+00 2.76 -2.335454543e+00 -3.315776706e+00 -3.660179867e+00 2.78 -2.254877121e+00 -3.255504495e+00 -3.624974530e+00 2.80 -2.174928427e+00 -3.192157098e+00 -3.583457292e+00 2.82 -2.095701945e+00 -3.125743119e+00 -3.535534569e+00 2.84 -2.017294397e+00 -3.056249080e+00 -3.481080725e+00 2.86 -1.939805825e+00 -2.983657691e+00 -3.419962023e+00 2.88 -1.863348398e+00 -2.907961199e+00 -3.352101884e+00 2.90 -1.788142952e+00 -2.829485037e+00 -3.278043383e+00 2.92 -1.714478030e+00 -2.748802455e+00 -3.198710913e+00 2.94 -1.642644938e+00 -2.666495261e+00 -3.115052742e+00 2.96 -1.572935246e+00 -2.583147016e+00 -3.028034345e+00 2.98 -1.505540422e+00 -2.499342439e+00 -2.938617678e+00 3.00 -1.440530345e+00 -2.415670035e+00 -2.847772114e+00 3.02 -1.377965869e+00 -2.332735617e+00 -2.756493228e+00 3.04 -1.317908995e+00 -2.251199706e+00 -2.665854447e+00 3.06 -1.260338985e+00 -2.171420048e+00 -2.576476294e+00 3.08 -1.205146514e+00 -2.093400030e+00 -2.488448487e+00 3.10 -1.152219837e+00 -2.017131342e+00 -2.401840616e+00 3.12 -1.101448271e+00 -1.942604800e+00 -2.316725261e+00 3.14 -1.052721956e+00 -1.869813427e+00 -2.233172683e+00 3.16 -1.005931657e+00 -1.798751551e+00 -2.151258351e+00 3.18 -9.609683048e-01 -1.729416358e+00 -2.071056617e+00 3.20 -9.177229102e-01 -1.661805738e+00 -1.992645863e+00 3.22 -8.760852408e-01 -1.595924025e+00 -1.916103425e+00 3.24 -8.359446983e-01 -1.531806126e+00 -1.841508202e+00 3.26 -7.971883277e-01 -1.469505724e+00 -1.768939292e+00 3.28 -7.597012969e-01 -1.409077707e+00 -1.698479376e+00 3.30 -7.233650960e-01 -1.350578459e+00 -1.630209290e+00 3.32 -6.880601523e-01 -1.294045607e+00 -1.564183849e+00 3.34 -6.537083646e-01 -1.239441551e+00 -1.500345375e+00 3.36 -6.202681950e-01 -1.186709319e+00 -1.438611443e+00 3.38 -5.876999443e-01 -1.135792765e+00 -1.378902624e+00 3.40 -5.559745505e-01 -1.086633527e+00 -1.321138481e+00 3.42 -5.250562115e-01 -1.039174737e+00 -1.265241746e+00 3.44 -4.948983686e-01 -9.933579581e-01 -1.211135627e+00 3.46 -4.654905360e-01 -9.491234025e-01 -1.158744193e+00 3.48 -4.368635706e-01 -9.064090211e-01 -1.107991988e+00 3.50 -4.090499664e-01 -8.651512082e-01 -1.058805382e+00 3.52 -3.820840641e-01 -8.252828424e-01 -1.011111256e+00 3.54 -3.560005302e-01 -7.867338499e-01 -9.648385744e-01 3.56 -3.308344989e-01 -7.494272914e-01 -9.199148638e-01 3.58 -3.066245382e-01 -7.132845655e-01 -8.762704824e-01 3.60 -2.833362781e-01 -6.782317580e-01 -8.338364715e-01 3.62 -2.616498648e-01 -6.441900563e-01 -7.925449456e-01 3.64 -2.405219003e-01 -6.110680923e-01 -7.523276122e-01 3.66 -2.166836012e-01 -5.787791216e-01 -7.131187811e-01 3.68 -1.951378745e-01 -5.472733275e-01 -6.748532013e-01 3.70 -1.777487857e-01 -5.165082736e-01 -6.374667919e-01 3.72 -1.636744813e-01 -4.864492895e-01 -6.009074369e-01 3.74 -1.517987810e-01 -4.570924894e-01 -5.651688017e-01 3.76 -1.409720784e-01 -4.284430570e-01 -5.302576780e-01 3.78 -1.329115188e-01 -4.005067560e-01 -4.961822313e-01 3.80 -1.228500181e-01 -3.732902686e-01 -4.629525589e-01 3.82 -1.130984100e-01 -3.468014874e-01 -4.305791002e-01 3.84 -1.036942429e-01 -3.210501110e-01 -3.990750003e-01 3.86 -9.470190149e-02 -2.960460877e-01 -3.684555919e-01 3.88 -8.619409476e-02 -2.718033738e-01 -3.387361535e-01 3.90 -7.824217694e-02 -2.483331272e-01 -3.099395397e-01 3.92 -7.091036237e-02 -2.256436716e-01 -2.820844170e-01 3.94 -6.424890663e-02 -2.038396101e-01 -2.551998883e-01 3.96 -5.828056404e-02 -1.826998799e-01 -2.293093832e-01 3.98 -5.300153311e-02 -1.623412619e-01 -2.044754025e-01 4.00 -4.838252037e-02 -1.429993906e-01 -1.804943254e-01 4.02 -4.447161796e-02 -1.253479169e-01 -1.577061518e-01 4.04 -4.125787485e-02 -1.099814252e-01 -1.366458378e-01 4.06 -3.868780272e-02 -9.398616083e-02 -1.186361592e-01 4.08 -3.668723166e-02 -7.820534500e-02 -9.998095915e-02 4.10 -3.517386135e-02 -6.558440309e-02 -8.221895537e-02 4.12 -3.406376476e-02 -5.666799101e-02 -6.897836677e-02 4.14 -3.327572388e-02 -5.085189798e-02 -6.032017112e-02 4.16 -3.273251393e-02 -4.730374629e-02 -5.510984171e-02 4.18 -3.235832710e-02 -4.523672184e-02 -5.213339871e-02 4.20 -2.412972006e-03 -1.407661114e-02 -2.037528591e-02 4.22 -3.182918590e-02 -4.415448895e-02 -5.073952164e-02 4.24 -3.159876809e-02 -4.299276155e-02 -4.909159624e-02 4.26 -3.138604990e-02 -4.190701325e-02 -4.754741408e-02 4.28 -3.119032400e-02 -4.089428750e-02 -4.610312471e-02 4.30 -3.101088306e-02 -3.995162772e-02 -4.475487773e-02 4.32 -3.084701975e-02 -3.907607737e-02 -4.349882270e-02 4.34 -3.069802673e-02 -3.826467987e-02 -4.233110920e-02 4.36 -3.056319669e-02 -3.751447866e-02 -4.124788681e-02 4.38 -3.044182229e-02 -3.682251718e-02 -4.024530510e-02 4.40 -3.033319619e-02 -3.618583887e-02 -3.931951365e-02 4.42 -3.023661108e-02 -3.560148716e-02 -3.846666205e-02 4.44 -3.015135962e-02 -3.506650548e-02 -3.768289985e-02 4.46 -3.007673448e-02 -3.457793728e-02 -3.696437665e-02 4.48 -3.001202832e-02 -3.413282599e-02 -3.630724201e-02 4.50 -2.995653384e-02 -3.372821505e-02 -3.570764552e-02 4.52 -2.990954368e-02 -3.336114789e-02 -3.516173675e-02 4.54 -2.987035052e-02 -3.302866796e-02 -3.466566528e-02 4.56 -2.983824704e-02 -3.272781868e-02 -3.421558068e-02 4.58 -2.981252590e-02 -3.245564350e-02 -3.380763253e-02 4.60 -2.979247978e-02 -3.220919413e-02 -3.343797041e-02 4.62 -2.977740133e-02 -3.198570978e-02 -3.310274389e-02 4.64 -2.976658324e-02 -3.178261556e-02 -3.279810256e-02 4.66 -2.975931818e-02 -3.159734451e-02 -3.252019598e-02 4.68 -2.975489881e-02 -3.142732968e-02 -3.226517374e-02 4.70 -2.975261780e-02 -3.127000412e-02 -3.202918540e-02 4.72 -2.975176783e-02 -3.112317256e-02 -3.180893806e-02 4.74 -2.975164157e-02 -3.098612603e-02 -3.160336826e-02 4.76 -2.975164156e-02 -3.085852713e-02 -3.141196991e-02 4.78 -2.975164156e-02 -3.074003843e-02 -3.123423687e-02 4.80 -2.975164156e-02 -3.063032254e-02 -3.106966302e-02 4.82 -2.975164156e-02 -3.052904202e-02 -3.091774224e-02 4.84 -2.975164156e-02 -3.043585946e-02 -3.077796841e-02 4.86 -2.975164156e-02 -3.035043745e-02 -3.064983539e-02 4.88 -2.975164156e-02 -3.027243857e-02 -3.053283707e-02 4.90 -2.975164156e-02 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