# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Mendelev-M-I--Ni-Co-Cr # implementation = 2024--Mendelev-M-I--Ni-Co-Cr--LAMMPS--ipr1 # composition = CrNi3 # 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 2024-11-27 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 3.991841740e+05 nan nan 0.96 3.362750762e+05 nan nan 0.98 2.784034013e+05 nan nan 1.00 2.250751212e+05 nan nan 1.02 1.764303102e+05 nan nan 1.04 1.376421344e+05 3.571499637e+05 nan 1.06 1.078207295e+05 3.023949752e+05 3.845579984e+05 1.08 8.478820399e+04 2.516261475e+05 3.292736718e+05 1.10 6.691994411e+04 2.044867006e+05 2.779411706e+05 1.12 5.299781037e+04 1.626637674e+05 2.302135530e+05 1.14 4.210400915e+04 1.296917883e+05 1.858856064e+05 1.16 3.354383285e+04 1.037530925e+05 1.488176854e+05 1.18 2.678927075e+04 8.327017428e+04 1.195330004e+05 1.20 2.143727041e+04 6.703552436e+04 9.631331363e+04 1.22 1.717889801e+04 5.412127110e+04 7.783727621e+04 1.24 1.377634460e+04 4.381149586e+04 6.308462337e+04 1.26 1.104587375e+04 3.555171121e+04 5.126455632e+04 1.28 8.845021896e+03 2.891099888e+04 4.176200224e+04 1.30 7.063077023e+03 2.355322241e+04 3.409682855e+04 1.32 5.637202884e+03 1.921521323e+04 2.789306016e+04 1.34 4.507984427e+03 1.569032723e+04 2.285535155e+04 1.36 3.611370757e+03 1.281584010e+04 1.875092515e+04 1.38 2.897712356e+03 1.046321389e+04 1.539570444e+04 1.40 2.328377387e+03 8.530576294e+03 1.264368082e+04 1.42 1.873209125e+03 6.937458891e+03 1.037865857e+04 1.44 1.508610428e+03 5.641399394e+03 8.507909039e+03 1.46 1.216064723e+03 4.595098511e+03 6.957474234e+03 1.48 9.809666720e+02 3.748590404e+03 5.687867919e+03 1.50 7.917590883e+02 3.062291360e+03 4.657081830e+03 1.52 6.392857995e+02 2.504768282e+03 3.818453361e+03 1.54 5.162785131e+02 2.051005721e+03 3.134829037e+03 1.56 4.169461008e+02 1.681051656e+03 2.576543782e+03 1.58 3.366529267e+02 1.378937663e+03 2.119838736e+03 1.60 2.717025762e+02 1.131866086e+03 1.745637562e+03 1.62 2.191310839e+02 9.295589135e+02 1.438596543e+03 1.64 1.765273021e+02 7.637209465e+02 1.186337508e+03 1.66 1.419867352e+02 6.276303212e+02 9.788436159e+02 1.68 1.139734061e+02 5.158309045e+02 8.079891118e+02 1.70 9.124290236e+01 4.238990164e+02 6.671602767e+02 1.72 7.278891008e+01 3.482459201e+02 5.509665776e+02 1.74 5.779887095e+01 2.859556493e+02 4.550098154e+02 1.76 4.561916064e+01 2.346494165e+02 3.756973995e+02 1.78 3.572788912e+01 1.923776995e+02 3.100933377e+02 1.80 2.771069837e+01 1.575392901e+02 2.557984442e+02 1.82 2.123044551e+01 1.288049037e+02 2.108304646e+02 1.84 1.600366088e+01 1.050867941e+02 1.735727408e+02 1.86 1.179360394e+01 8.550765770e+01 1.427099392e+02 1.88 8.404888647e+00 6.934954563e+01 1.171462584e+02 1.90 5.678278393e+00 5.602171277e+01 9.597034381e+01 1.92 3.484430939e+00 4.503277829e+01 7.842111980e+01 1.94 1.720164808e+00 3.597680049e+01 6.386857824e+01 1.96 3.046544091e-01 2.851791507e+01 5.179857149e+01 1.98 -8.267844570e-01 2.237710743e+01 4.178969933e+01 2.00 -1.726928021e+00 1.732403401e+01 3.349590340e+01 2.02 -2.439277373e+00 1.316788504e+01 2.662987149e+01 2.04 -2.999749195e+00 9.750639996e+00 2.095118126e+01 2.06 -3.437852687e+00 6.943227339e+00 1.625915901e+01 2.08 -3.777260818e+00 4.640803521e+00 1.238596592e+01 2.10 -4.035788854e+00 2.758255980e+00 9.191023373e+00 2.12 -4.226667844e+00 1.225844369e+00 6.556849586e+00 2.14 -4.361809737e+00 -1.464287536e-02 4.386136831e+00 2.16 -4.447184643e+00 -1.012541249e+00 2.599928393e+00 2.18 -4.489496478e+00 -1.809928396e+00 1.134101920e+00 2.20 -4.502927235e+00 -2.442933713e+00 -6.620761904e-02 2.22 -4.499907226e+00 -2.942610410e+00 -1.047289983e+00 2.24 -4.487969234e+00 -3.335420623e+00 -1.846893814e+00 2.26 -4.471783714e+00 -3.643461521e+00 -2.495291628e+00 2.28 -4.453498783e+00 -3.884608197e+00 -3.017698882e+00 2.30 -4.433925377e+00 -4.073099392e+00 -3.436523926e+00 2.32 -4.413029398e+00 -4.220462833e+00 -3.770458282e+00 2.34 -4.390377869e+00 -4.333317843e+00 -4.034430943e+00 2.36 -4.365326644e+00 -4.413090373e+00 -4.240312665e+00 2.38 -4.337036718e+00 -4.463565248e+00 -4.398175617e+00 2.40 -4.304563024e+00 -4.493199647e+00 -4.515629547e+00 2.42 -4.267005565e+00 -4.509738259e+00 -4.594223904e+00 2.44 -4.223770752e+00 -4.518188703e+00 -4.634398381e+00 2.46 -4.174775322e+00 -4.521625369e+00 -4.643053939e+00 2.48 -4.120491552e+00 -4.521339943e+00 -4.629765728e+00 2.50 -4.062017904e+00 -4.517318505e+00 -4.601941874e+00 2.52 -4.001197838e+00 -4.508114909e+00 -4.564825470e+00 2.54 -3.940202613e+00 -4.491707363e+00 -4.521993932e+00 2.56 -3.880616470e+00 -4.467746065e+00 -4.476076647e+00 2.58 -3.823308553e+00 -4.437242573e+00 -4.429505213e+00 2.60 -3.768507823e+00 -4.401796839e+00 -4.384395949e+00 2.62 -3.716053193e+00 -4.363111850e+00 -4.342315252e+00 2.64 -3.665813988e+00 -4.322662861e+00 -4.304146978e+00 2.66 -3.617506896e+00 -4.281474854e+00 -4.270064132e+00 2.68 -3.570189073e+00 -4.240046429e+00 -4.239707597e+00 2.70 -3.522844233e+00 -4.198375838e+00 -4.212675685e+00 2.72 -3.474966230e+00 -4.156051950e+00 -4.188619024e+00 2.74 -3.426199796e+00 -4.112389842e+00 -4.166660424e+00 2.76 -3.376176166e+00 -4.066595005e+00 -4.145193314e+00 2.78 -3.324409633e+00 -4.017953780e+00 -4.121761877e+00 2.80 -3.270302304e+00 -3.966061910e+00 -4.093527282e+00 2.82 -3.213546844e+00 -3.910989591e+00 -4.059141581e+00 2.84 -3.154288685e+00 -3.853167607e+00 -4.018802956e+00 2.86 -3.092982173e+00 -3.793184119e+00 -3.973494460e+00 2.88 -3.030249352e+00 -3.731744441e+00 -3.924606191e+00 2.90 -2.966780053e+00 -3.669625090e+00 -3.873639132e+00 2.92 -2.903234524e+00 -3.607606473e+00 -3.821987658e+00 2.94 -2.840066194e+00 -3.546384654e+00 -3.770798627e+00 2.96 -2.777493024e+00 -3.486377647e+00 -3.720897903e+00 2.98 -2.715569738e+00 -3.427688377e+00 -3.672776556e+00 3.00 -2.654262360e+00 -3.370260550e+00 -3.626630338e+00 3.02 -2.593519457e+00 -3.313935232e+00 -3.582424231e+00 3.04 -2.533305690e+00 -3.258381005e+00 -3.539797779e+00 3.06 -2.473606529e+00 -3.203072191e+00 -3.498011483e+00 3.08 -2.414453513e+00 -3.147520075e+00 -3.456074351e+00 3.10 -2.355934776e+00 -3.091301215e+00 -3.412871477e+00 3.12 -2.298181827e+00 -3.034099615e+00 -3.367275417e+00 3.14 -2.241350940e+00 -2.975872674e+00 -3.318339560e+00 3.16 -2.185603381e+00 -2.917040016e+00 -3.265564647e+00 3.18 -2.131088056e+00 -2.858216969e+00 -3.208905743e+00 3.20 -2.077930873e+00 -2.799896259e+00 -3.148705316e+00 3.22 -2.026235202e+00 -2.742405683e+00 -3.085622988e+00 3.24 -1.976070146e+00 -2.685940046e+00 -3.020561096e+00 3.26 -1.927422435e+00 -2.630591381e+00 -2.954575038e+00 3.28 -1.880188542e+00 -2.576375434e+00 -2.888707425e+00 3.30 -1.834199532e+00 -2.523254484e+00 -2.823865909e+00 3.32 -1.789274371e+00 -2.471156679e+00 -2.760780108e+00 3.34 -1.745307287e+00 -2.419997523e+00 -2.699963080e+00 3.36 -1.702317519e+00 -2.369704876e+00 -2.641678294e+00 3.38 -1.660351455e+00 -2.320226160e+00 -2.585919756e+00 3.40 -1.619443796e+00 -2.271528615e+00 -2.532413769e+00 3.42 -1.579615814e+00 -2.223597968e+00 -2.480664300e+00 3.44 -1.540875747e+00 -2.176435666e+00 -2.430092443e+00 3.46 -1.503221593e+00 -2.130054888e+00 -2.380192816e+00 3.48 -1.466646600e+00 -2.084475575e+00 -2.330704679e+00 3.50 -1.431141280e+00 -2.039718842e+00 -2.281632073e+00 3.52 -1.396688301e+00 -1.995801200e+00 -2.233036490e+00 3.54 -1.363261485e+00 -1.952729079e+00 -2.184988408e+00 3.56 -1.330826089e+00 -1.910494234e+00 -2.137560954e+00 3.58 -1.299339273e+00 -1.869070709e+00 -2.090825104e+00 3.60 -1.268750734e+00 -1.828414071e+00 -2.044846163e+00 3.62 -1.239003500e+00 -1.788463747e+00 -1.999681373e+00 3.64 -1.210034888e+00 -1.749149346e+00 -1.955378446e+00 3.66 -1.181777595e+00 -1.710401947e+00 -1.911974883e+00 3.68 -1.154160933e+00 -1.672171370e+00 -1.869497916e+00 3.70 -1.127112175e+00 -1.634442818e+00 -1.827964942e+00 3.72 -1.100558010e+00 -1.597221327e+00 -1.787384328e+00 3.74 -1.074426084e+00 -1.560517595e+00 -1.747756456e+00 3.76 -1.048646598e+00 -1.524347572e+00 -1.709074929e+00 3.78 -1.023153968e+00 -1.488732533e+00 -1.671327832e+00 3.80 -9.978884930e-01 -1.453699046e+00 -1.634498975e+00 3.82 -9.727980293e-01 -1.419278787e+00 -1.598569045e+00 3.84 -9.478396294e-01 -1.385508187e+00 -1.563516631e+00 3.86 -9.229811385e-01 -1.352427885e+00 -1.529319053e+00 3.88 -8.982026788e-01 -1.320081945e+00 -1.495952983e+00 3.90 -8.734980341e-01 -1.288516814e+00 -1.463394831e+00 3.92 -8.488758771e-01 -1.257779984e+00 -1.431620890e+00 3.94 -8.243611856e-01 -1.227918319e+00 -1.400607245e+00 3.96 -7.999992325e-01 -1.198976012e+00 -1.370329460e+00 3.98 -7.758569062e-01 -1.170992130e+00 -1.340762069e+00 4.00 -7.520197130e-01 -1.143997705e+00 -1.311877920e+00 4.02 -7.285883877e-01 -1.118012325e+00 -1.283647410e+00 4.04 -7.056752930e-01 -1.093040190e+00 -1.256037685e+00 4.06 -6.834005653e-01 -1.069065571e+00 -1.229011873e+00 4.08 -6.618878235e-01 -1.046047622e+00 -1.202528445e+00 4.10 -6.412593649e-01 -1.023914520e+00 -1.176540790e+00 4.12 -6.216308066e-01 -1.002556836e+00 -1.150997125e+00 4.14 -6.031051781e-01 -9.818201226e-01 -1.125840862e+00 4.16 -5.857656388e-01 -9.614966474e-01 -1.101011555e+00 4.18 -5.696680252e-01 -9.413295532e-01 -1.076446589e+00 4.20 -5.548320547e-01 -9.210962740e-01 -1.052083753e+00 4.22 -5.412307324e-01 -9.006584471e-01 -1.027864880e+00 4.24 -5.287805049e-01 -8.799469870e-01 -1.003740721e+00 4.26 -5.173267649e-01 -8.589459070e-01 -9.796768258e-01 4.28 -5.066322313e-01 -8.376786280e-01 -9.556534563e-01 4.30 -4.963597810e-01 -8.161965285e-01 -9.316597570e-01 4.32 -4.860955463e-01 -7.945695462e-01 -9.076933422e-01 4.34 -4.755141064e-01 -7.728785727e-01 -8.837607928e-01 4.36 -4.644198078e-01 -7.512094827e-01 -8.598780268e-01 4.38 -4.527346215e-01 -7.296485089e-01 -8.360705234e-01 4.40 -4.404703777e-01 -7.082789100e-01 -8.123733839e-01 4.42 -4.276497689e-01 -6.871786642e-01 -7.888312054e-01 4.44 -4.143629076e-01 -6.664190051e-01 -7.654977362e-01 4.46 -4.008370043e-01 -6.460635292e-01 -7.424353234e-01 4.48 -3.872819889e-01 -6.261681907e-01 -7.197140874e-01 4.50 -3.738999159e-01 -6.067813081e-01 -6.974108029e-01 4.52 -3.608542199e-01 -5.879439104e-01 -6.756074836e-01 4.54 -3.480568967e-01 -5.696906506e-01 -6.543896958e-01 4.56 -3.354495794e-01 -5.520496584e-01 -6.338444532e-01 4.58 -3.230325351e-01 -5.350439105e-01 -6.140576118e-01 4.60 -3.108423269e-01 -5.186901565e-01 -5.951111468e-01 4.62 -2.989132888e-01 -5.030000391e-01 -5.770797918e-01 4.64 -2.872723893e-01 -4.879790070e-01 -5.600269472e-01 4.66 -2.760143132e-01 -4.736242810e-01 -5.440009773e-01 4.68 -2.652616459e-01 -4.599259826e-01 -5.290293928e-01 4.70 -2.549492062e-01 -4.468609353e-01 -5.151147372e-01 4.72 -2.450616369e-01 -4.343922078e-01 -5.022268262e-01 4.74 -2.357296577e-01 -4.224686572e-01 -4.902982353e-01 4.76 -2.270106222e-01 -4.110099235e-01 -4.792145730e-01 4.78 -2.189077138e-01 -3.999115737e-01 -4.688085123e-01 4.80 -2.114171152e-01 -3.890379468e-01 -4.588504619e-01 4.82 -2.045551087e-01 -3.782229316e-01 -4.490445872e-01 4.84 -1.979181931e-01 -3.672608788e-01 -4.391173167e-01 4.86 -1.911575789e-01 -3.560718731e-01 -4.288867218e-01 4.88 -1.840367438e-01 -3.446913161e-01 -4.182492785e-01 4.90 -1.764115491e-01 -3.331678631e-01 -4.071729146e-01 4.92 -1.682146284e-01 -3.215815184e-01 -3.956802125e-01 4.94 -1.594385188e-01 -3.100623512e-01 -3.837831367e-01 4.96 -1.501198885e-01 -2.986389958e-01 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