# 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 = CrMn3 # 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 4.968708222e+04 nan nan 1.02 3.913230592e+04 nan nan 1.04 3.095841964e+04 nan nan 1.06 2.459760265e+04 nan nan 1.08 1.962459381e+04 nan nan 1.10 1.571916175e+04 3.943531571e+04 nan 1.12 1.263889669e+04 3.172795494e+04 4.229176797e+04 1.14 1.019936980e+04 2.562182074e+04 3.415792817e+04 1.16 8.259581620e+03 2.076478137e+04 2.768745447e+04 1.18 6.711228251e+03 1.688632799e+04 2.252018180e+04 1.20 5.470742942e+03 1.377771093e+04 1.837816627e+04 1.22 4.473362916e+03 1.127713387e+04 1.504597321e+04 1.24 3.668686711e+03 9.258661074e+03 1.235591116e+04 1.26 3.017328728e+03 7.623868182e+03 1.017691726e+04 1.28 2.488390859e+03 6.295527335e+03 8.406150570e+03 1.30 2.057540145e+03 5.212808830e+03 6.962604533e+03 1.32 1.705543574e+03 4.327622411e+03 5.782234037e+03 1.34 1.417144956e+03 3.601812920e+03 4.814222469e+03 1.36 1.180200294e+03 3.005001547e+03 4.018108104e+03 1.38 9.850106170e+02 2.512919788e+03 3.361566005e+03 1.40 8.238041101e+02 2.106117430e+03 2.818687238e+03 1.42 6.903339828e+02 1.768955948e+03 2.368639086e+03 1.44 5.795643966e+02 1.488822644e+03 1.994619203e+03 1.46 4.874232989e+02 1.255515389e+03 1.683035782e+03 1.48 4.106083406e+02 1.060758185e+03 1.422861814e+03 1.50 3.464341743e+02 8.978189388e+02 1.205125998e+03 1.52 2.927110907e+02 7.612060483e+02 1.022509694e+03 1.54 2.476486227e+02 6.464279533e+02 8.690264287e+02 1.56 2.097792117e+02 5.498014530e+02 7.397661867e+02 1.58 1.778972558e+02 4.682985389e+02 6.306921735e+02 1.60 1.510099757e+02 3.994241311e+02 5.384773079e+02 1.62 1.282976291e+02 3.411171828e+02 4.603730164e+02 1.64 1.090817145e+02 2.916707472e+02 3.941029696e+02 1.66 9.279963345e+01 2.496682449e+02 3.377779834e+02 1.68 7.898395576e+01 2.139315908e+02 2.898268123e+02 1.70 6.724550464e+01 1.834789822e+02 2.489398393e+02 1.72 5.725937375e+01 1.574906103e+02 2.140233320e+02 1.74 4.875382734e+01 1.352806485e+02 1.841616910e+02 1.76 4.150129930e+01 1.162741204e+02 1.585870791e+02 1.78 3.531089229e+01 9.998787399e+01 1.366544422e+02 1.80 3.002223333e+01 8.601528999e+01 1.178209139e+02 1.82 2.550033537e+01 7.401363891e+01 1.016288744e+02 1.84 2.163119702e+01 6.369343708e+01 8.769196176e+01 1.86 1.831839656e+01 5.480981826e+01 7.568310054e+01 1.88 1.548032259e+01 4.715539493e+01 6.532474320e+01 1.90 1.304784225e+01 4.055428095e+01 5.638126385e+01 1.92 1.096234969e+01 3.485711548e+01 4.865233881e+01 1.94 9.174075192e+00 2.993673419e+01 4.196727028e+01 1.96 7.640721006e+00 2.568455625e+01 3.618042150e+01 1.98 6.326232378e+00 2.200765033e+01 3.116751354e+01 2.00 5.199748885e+00 1.882653115e+01 2.682233428e+01 2.02 4.234809752e+00 1.607316786e+01 2.305385128e+01 2.04 3.408737786e+00 1.368927055e+01 1.978390141e+01 2.06 2.702100755e+00 1.162474209e+01 1.694536420e+01 2.08 2.098236821e+00 9.836532750e+00 1.448054885e+01 2.10 1.582853911e+00 8.287610496e+00 1.233981991e+01 2.12 1.143692064e+00 6.946068593e+00 1.048033261e+01 2.14 7.702385949e-01 5.784393599e+00 8.865072487e+00 2.16 4.534690459e-01 4.778845604e+00 7.462079743e+00 2.18 1.855616742e-01 3.908932640e+00 6.243739778e+00 2.20 -4.025283079e-02 3.156964511e+00 5.186183756e+00 2.22 -2.298257537e-01 2.507634774e+00 4.268734913e+00 2.24 -3.882244070e-01 1.947564930e+00 3.473323922e+00 2.26 -5.198262661e-01 1.465121294e+00 2.784214859e+00 2.28 -6.283907728e-01 1.050210827e+00 2.187724415e+00 2.30 -7.171443428e-01 6.940714936e-01 1.671948132e+00 2.32 -7.888569360e-01 3.890987972e-01 1.226530863e+00 2.34 -8.458927895e-01 1.286968889e-01 8.424897212e-01 2.36 -8.902906421e-01 -9.290186632e-02 5.120038385e-01 2.38 -9.238305002e-01 -2.807920467e-01 2.282417357e-01 2.40 -9.480360635e-01 -4.394249243e-01 -1.474925769e-02 2.42 -9.642023738e-01 -5.726832034e-01 -2.221502372e-01 2.44 -9.734514516e-01 -6.839510789e-01 -3.984642999e-01 2.46 -9.767627000e-01 -7.761744392e-01 -5.475969369e-01 2.48 -9.750093840e-01 -8.519126018e-01 -6.729250945e-01 2.50 -9.689919328e-01 -9.133827653e-01 -7.773572568e-01 2.52 -9.594117145e-01 -9.624981888e-01 -8.634634216e-01 2.54 -9.468813016e-01 -1.000900962e+00 -9.336071538e-01 2.56 -9.319355541e-01 -1.029990237e+00 -9.898770211e-01 2.58 -9.150411086e-01 -1.050977174e+00 -1.034107613e+00 2.60 -8.966018567e-01 -1.064950909e+00 -1.067904717e+00 2.62 -8.769640946e-01 -1.072844297e+00 -1.092668136e+00 2.64 -8.564278535e-01 -1.075459707e+00 -1.109625380e+00 2.66 -8.352525670e-01 -1.073544128e+00 -1.119852748e+00 2.68 -8.136613173e-01 -1.067770944e+00 -1.124292437e+00 2.70 -7.918444208e-01 -1.058728628e+00 -1.123767468e+00 2.72 -7.699624410e-01 -1.046916846e+00 -1.119005017e+00 2.74 -7.481487033e-01 -1.032759267e+00 -1.110658693e+00 2.76 -7.265112660e-01 -1.016626155e+00 -1.099303916e+00 2.78 -7.051294810e-01 -9.988413145e-01 -1.085444673e+00 2.80 -6.840542341e-01 -9.796875962e-01 -1.069520946e+00 2.82 -6.633170506e-01 -9.594116499e-01 -1.051915126e+00 2.84 -6.429382571e-01 -9.382280191e-01 -1.032957546e+00 2.86 -6.229343249e-01 -9.163226634e-01 -1.012931235e+00 2.88 -6.033074245e-01 -8.938604158e-01 -9.920759971e-01 2.90 -5.840487804e-01 -8.709973865e-01 -9.705918961e-01 2.92 -5.651655068e-01 -8.478744553e-01 -9.486422188e-01 2.94 -5.466660019e-01 -8.246171527e-01 -9.263559802e-01 2.96 -5.285539232e-01 -8.013374111e-01 -9.038308874e-01 2.98 -5.108357281e-01 -7.781350541e-01 -8.811653376e-01 3.00 -4.935234129e-01 -7.550990561e-01 -8.584655953e-01 3.02 -4.766269124e-01 -7.323085988e-01 -8.358134097e-01 3.04 -4.601549528e-01 -7.098339508e-01 -8.132786977e-01 3.06 -4.441152544e-01 -6.877371890e-01 -7.909219815e-01 3.08 -4.285145740e-01 -6.660727837e-01 -7.687954358e-01 3.10 -4.133587021e-01 -6.448880604e-01 -7.469437687e-01 3.12 -3.986524214e-01 -6.242235554e-01 -7.254049569e-01 3.14 -3.843994308e-01 -6.041132765e-01 -7.042108505e-01 3.16 -3.706022391e-01 -5.845848296e-01 -6.833876636e-01 3.18 -3.572620323e-01 -5.656562093e-01 -6.629563643e-01 3.20 -3.443785175e-01 -5.473343948e-01 -6.429329740e-01 3.22 -3.319497467e-01 -5.296209208e-01 -6.233287890e-01 3.24 -3.199719222e-01 -5.125122902e-01 -6.041505307e-01 3.26 -3.084391864e-01 -4.959997954e-01 -5.854004347e-01 3.28 -2.973433980e-01 -4.800693007e-01 -5.670762842e-01 3.30 -2.866738955e-01 -4.647009884e-01 -5.491713955e-01 3.32 -2.764193721e-01 -4.498719063e-01 -5.316788020e-01 3.34 -2.665746014e-01 -4.355649762e-01 -5.146051231e-01 3.36 -2.571349347e-01 -4.217616625e-01 -4.979599559e-01 3.38 -2.480941558e-01 -4.084391112e-01 -4.817519685e-01 3.40 -2.394443017e-01 -3.955699028e-01 -4.659889097e-01 3.42 -2.311754777e-01 -3.831217876e-01 -4.506775951e-01 3.44 -2.232756678e-01 -3.710574060e-01 -4.358238727e-01 3.46 -2.157305406e-01 -3.593361417e-01 -4.214325689e-01 3.48 -2.085232518e-01 -3.479381277e-01 -4.075074189e-01 3.50 -2.016342434e-01 -3.368590281e-01 -3.940509816e-01 3.52 -1.950410400e-01 -3.260949981e-01 -3.810645419e-01 3.54 -1.887187831e-01 -3.156423970e-01 -3.685480011e-01 3.56 -1.826505077e-01 -3.054977650e-01 -3.564997578e-01 3.58 -1.768259934e-01 -2.956577938e-01 -3.449165784e-01 3.60 -1.712343327e-01 -2.861192916e-01 -3.337934605e-01 3.62 -1.658636608e-01 -2.768791427e-01 -3.231234890e-01 3.64 -1.607010786e-01 -2.679342629e-01 -3.128976853e-01 3.66 -1.557325731e-01 -2.592815506e-01 -3.031044466e-01 3.68 -1.509443083e-01 -2.509178350e-01 -2.937278439e-01 3.70 -1.463279511e-01 -2.428398207e-01 -2.847490893e-01 3.72 -1.418768418e-01 -2.350440295e-01 -2.761470471e-01 3.74 -1.375842326e-01 -2.275267408e-01 -2.678980459e-01 3.76 -1.334432663e-01 -2.202839283e-01 -2.599756872e-01 3.78 -1.294469546e-01 -2.133111965e-01 -2.523506513e-01 3.80 -1.255881573e-01 -2.066037144e-01 -2.449905009e-01 3.82 -1.218596125e-01 -2.001561487e-01 -2.378600590e-01 3.84 -1.182552907e-01 -1.939625947e-01 -2.309361908e-01 3.86 -1.147706966e-01 -1.880165072e-01 -2.242111355e-01 3.88 -1.114015615e-01 -1.823106300e-01 -2.176782958e-01 3.90 -1.081437692e-01 -1.768369247e-01 -2.113314650e-01 3.92 -1.049933511e-01 -1.715864983e-01 -2.051648134e-01 3.94 -1.019464821e-01 -1.665495312e-01 -1.991728731e-01 3.96 -9.899947576e-02 -1.617152039e-01 -1.933505219e-01 3.98 -9.614877980e-02 -1.570716234e-01 -1.876929671e-01 4.00 -9.339097195e-02 -1.526057496e-01 -1.821957281e-01 4.02 -9.072275538e-02 -1.483033211e-01 -1.768546185e-01 4.04 -8.814095451e-02 -1.441487806e-01 -1.716657275e-01 4.06 -8.564251078e-02 -1.401269661e-01 -1.666254018e-01 4.08 -8.322447859e-02 -1.362308146e-01 -1.617302259e-01 4.10 -8.088402128e-02 -1.324561373e-01 -1.569770027e-01 4.12 -7.861840726e-02 -1.287988835e-01 -1.523627344e-01 4.14 -7.642500619e-02 -1.252551368e-01 -1.478846018e-01 4.16 -7.430128531e-02 -1.218211111e-01 -1.435399448e-01 4.18 -7.224480586e-02 -1.184931469e-01 -1.393262421e-01 4.20 -7.025321964e-02 -1.152677081e-01 -1.352410908e-01 4.22 -6.832412558e-02 -1.121413780e-01 -1.312821859e-01 4.24 -6.645404399e-02 -1.091108563e-01 -1.274473002e-01 4.26 -6.463913245e-02 -1.061729549e-01 -1.237342633e-01 4.28 -6.287582437e-02 -1.033245949e-01 -1.201409417e-01 4.30 -6.116082399e-02 -1.005628031e-01 -1.166652176e-01 4.32 -5.949109634e-02 -9.788470865e-02 -1.133049689e-01 4.34 -5.786385722e-02 -9.528753949e-02 -1.100580486e-01 4.36 -5.627656318e-02 -9.276861941e-02 -1.069222639e-01 4.38 -5.472690168e-02 -9.032536480e-02 -1.038953564e-01 4.40 -5.321278121e-02 -8.795528150e-02 -1.009749813e-01 4.42 -5.173232152e-02 -8.565596186e-02 -9.815868680e-02 4.44 -5.028384386e-02 -8.342508176e-02 -9.544389450e-02 4.46 -4.886586130e-02 -8.126039778e-02 -9.282787855e-02 4.48 -4.747706913e-02 -7.915946140e-02 -9.030774567e-02 4.50 -4.611633522e-02 -7.711881969e-02 -8.788041499e-02 4.52 -4.478269057e-02 -7.513496300e-02 -8.554259804e-02 4.54 -4.347531975e-02 -7.320461727e-02 -8.329077864e-02 4.56 -4.219355152e-02 -7.132473608e-02 -8.112119306e-02 4.58 -4.093684941e-02 -6.949249267e-02 -7.902981010e-02 4.60 -3.970480239e-02 -6.770527199e-02 -7.701231130e-02 4.62 -3.849702898e-02 -6.596066289e-02 -7.506407122e-02 4.64 -3.731234370e-02 -6.425645024e-02 -7.318013775e-02 4.66 -3.614920735e-02 -6.259060718e-02 -7.135521252e-02 4.68 -3.500631294e-02 -6.096128737e-02 -6.958383787e-02 4.70 -3.388258033e-02 -5.936681730e-02 -6.786276429e-02 4.72 -3.277714220e-02 -5.780568861e-02 -6.619037997e-02 4.74 -3.168933010e-02 -5.627655052e-02 -6.456515608e-02 4.76 -3.061866042e-02 -5.477820226e-02 -6.298561538e-02 4.78 -2.956482043e-02 -5.330958549e-02 -6.145033049e-02 4.80 -2.852765434e-02 -5.186977688e-02 -5.995792210e-02 4.82 -2.750714927e-02 -5.045798061e-02 -5.850705732e-02 4.84 -2.650342132e-02 -4.907352096e-02 -5.709644804e-02 4.86 -2.551670164e-02 -4.771583498e-02 -5.572484936e-02 4.88 -2.454732243e-02 -4.638446507e-02 -5.439105813e-02 4.90 -2.359570304e-02 -4.507905176e-02 -5.309391140e-02 4.92 -2.266233600e-02 -4.379932638e-02 -5.183228508e-02 4.94 -2.174777311e-02 -4.254510382e-02 -5.060509256e-02 4.96 -2.085261149e-02 -4.131627538e-02 -4.941128336e-02 4.98 -1.997747967e-02 -4.011280151e-02 -4.824984191e-02 5.00 -1.912302370e-02 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