# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Maisel-S-B-Ko-W-S-Zhang-J-L-et-al--V-Ni-Ti # implementation = 2017--Maisel-S-B--V-Ni-Ti--LAMMPS--ipr1 # composition = NiV3 # 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 3.377722806e+02 nan nan 0.92 3.159933632e+02 nan nan 0.94 2.955013267e+02 nan nan 0.96 2.762239205e+02 nan nan 0.98 2.580928077e+02 3.371648871e+02 nan 1.00 2.410433591e+02 3.169202591e+02 nan 1.02 2.250144567e+02 2.977935910e+02 3.187007442e+02 1.04 2.099483093e+02 2.797260526e+02 3.001101297e+02 1.06 1.957902757e+02 2.626618006e+02 2.825179803e+02 1.08 1.824886986e+02 2.465478328e+02 2.658729791e+02 1.10 1.699947461e+02 2.313338479e+02 2.501263756e+02 1.12 1.582622618e+02 2.169721125e+02 2.352318591e+02 1.14 1.472476228e+02 2.034173340e+02 2.211454398e+02 1.16 1.369096048e+02 1.906265404e+02 2.078253341e+02 1.18 1.272092540e+02 1.785589646e+02 1.952318565e+02 1.20 1.181097668e+02 1.671759352e+02 1.833273164e+02 1.22 1.095763738e+02 1.564407725e+02 1.720759196e+02 1.24 1.015762320e+02 1.463186886e+02 1.614436751e+02 1.26 9.407832082e+01 1.367766935e+02 1.513983061e+02 1.28 8.705334473e+01 1.277835050e+02 1.419091652e+02 1.30 8.047364033e+01 1.193094628e+02 1.329471544e+02 1.32 7.431308856e+01 1.113264476e+02 1.244846479e+02 1.34 6.854703139e+01 1.038078031e+02 1.164954194e+02 1.36 6.315219297e+01 9.672826278e+01 1.089545733e+02 1.38 5.810660479e+01 9.006387942e+01 1.018384779e+02 1.40 5.338953492e+01 8.379195851e+01 9.512470341e+01 1.42 4.898142082e+01 7.789099488e+01 8.879196183e+01 1.44 4.486380583e+01 7.234061230e+01 8.282005035e+01 1.46 4.101927890e+01 6.712150616e+01 7.718979737e+01 1.48 3.743141755e+01 6.221538894e+01 7.188301112e+01 1.50 3.408473385e+01 5.760493832e+01 6.688243079e+01 1.52 3.096462325e+01 5.327374798e+01 6.217168018e+01 1.54 2.805731616e+01 4.920628064e+01 5.773522341e+01 1.56 2.534983199e+01 4.538782362e+01 5.355832297e+01 1.58 2.282993581e+01 4.180444650e+01 4.962699979e+01 1.60 2.048609716e+01 3.844296093e+01 4.592799524e+01 1.62 1.830745114e+01 3.529088236e+01 4.244873494e+01 1.64 1.628376160e+01 3.233639386e+01 3.917729455e+01 1.66 1.440538621e+01 2.956831151e+01 3.610236699e+01 1.68 1.266324347e+01 2.697605175e+01 3.321323147e+01 1.70 1.104878154e+01 2.454960022e+01 3.049972395e+01 1.72 9.553948608e+00 2.227948219e+01 2.795220904e+01 1.74 8.171164980e+00 2.015673457e+01 2.556155342e+01 1.76 6.893296628e+00 1.817287923e+01 2.331910039e+01 1.78 5.713630170e+00 1.631989766e+01 2.121664580e+01 1.80 4.625849207e+00 1.459020704e+01 1.924641517e+01 1.82 3.624011953e+00 1.297663736e+01 1.740104184e+01 1.84 2.702530069e+00 1.147240982e+01 1.567354636e+01 1.86 1.856148659e+00 1.007111629e+01 1.405731677e+01 1.88 1.079927356e+00 8.766699776e+00 1.254608989e+01 1.90 3.692224337e-01 7.553435938e+00 1.113393361e+01 1.92 -2.803300870e-01 6.425915548e+00 9.815229977e+00 1.94 -8.728304199e-01 5.379027804e+00 8.584659152e+00 1.96 -1.412130108e+00 4.407944540e+00 7.437184187e+00 1.98 -1.901846291e+00 3.508105225e+00 6.368036535e+00 2.00 -2.345375181e+00 2.675202731e+00 5.372702287e+00 2.02 -2.745904803e+00 1.905169857e+00 4.446909123e+00 2.04 -3.106427018e+00 1.194166517e+00 3.586613874e+00 2.06 -3.429748888e+00 5.385676050e-01 2.787990740e+00 2.08 -3.718503407e+00 -6.504850409e-02 2.047420090e+00 2.10 -3.975159636e+00 -6.199108834e-01 1.361477810e+00 2.12 -4.202032265e+00 -1.129066392e+00 7.269252067e-01 2.14 -4.401290654e+00 -1.595389488e+00 1.406994082e-01 2.16 -4.574967357e+00 -2.021591534e+00 -4.000957592e-01 2.18 -4.724966174e+00 -2.410229608e+00 -8.981984143e-01 2.20 -4.853069745e+00 -2.763714865e+00 -1.356196849e+00 2.22 -4.960946721e+00 -3.084320460e+00 -1.776537333e+00 2.24 -5.050158533e+00 -3.374189050e+00 -2.161531515e+00 2.26 -5.122165769e+00 -3.635339914e+00 -2.513363469e+00 2.28 -5.178334201e+00 -3.869675696e+00 -2.834096366e+00 2.30 -5.219940462e+00 -4.078988789e+00 -3.125678813e+00 2.32 -5.248177408e+00 -4.264967394e+00 -3.389950876e+00 2.34 -5.264159164e+00 -4.429201255e+00 -3.628649789e+00 2.36 -5.268925898e+00 -4.573187092e+00 -3.843415374e+00 2.38 -5.263448305e+00 -4.698333751e+00 -4.035795191e+00 2.40 -5.248631852e+00 -4.805967082e+00 -4.207249418e+00 2.42 -5.225320764e+00 -4.897334561e+00 -4.359155480e+00 2.44 -5.194301794e+00 -4.973609669e+00 -4.492812457e+00 2.46 -5.156308777e+00 -5.035896035e+00 -4.609445243e+00 2.48 -5.112094406e+00 -5.085231372e+00 -4.710208510e+00 2.50 -5.062368595e+00 -5.122591198e+00 -4.796190463e+00 2.52 -5.007345994e+00 -5.148892358e+00 -4.868416398e+00 2.54 -4.947804867e+00 -5.164996377e+00 -4.927852084e+00 2.56 -4.884254906e+00 -5.171712618e+00 -4.975406962e+00 2.58 -4.817169280e+00 -5.169801285e+00 -5.011937189e+00 2.60 -4.746986979e+00 -5.159976274e+00 -5.038248517e+00 2.62 -4.674115029e+00 -5.142907860e+00 -5.055099026e+00 2.64 -4.598930573e+00 -5.119225256e+00 -5.063201715e+00 2.66 -4.521782842e+00 -5.089519040e+00 -5.063226958e+00 2.68 -4.442995005e+00 -5.054343440e+00 -5.055804835e+00 2.70 -4.362865919e+00 -5.014218516e+00 -5.041527336e+00 2.72 -4.281671782e+00 -4.969632218e+00 -5.020950459e+00 2.74 -4.199667686e+00 -4.921042333e+00 -4.994596186e+00 2.76 -4.117089084e+00 -4.868878328e+00 -4.962954371e+00 2.78 -4.034153181e+00 -4.813543088e+00 -4.926484515e+00 2.80 -3.951060234e+00 -4.755414548e+00 -4.885617458e+00 2.82 -3.867994784e+00 -4.694847228e+00 -4.840756976e+00 2.84 -3.785192725e+00 -4.632173654e+00 -4.792281297e+00 2.86 -3.706466280e+00 -4.567705680e+00 -4.740544536e+00 2.88 -3.639987346e+00 -4.501735688e+00 -4.685878058e+00 2.90 -3.561253453e+00 -4.434537668e+00 -4.628591760e+00 2.92 -3.479901628e+00 -4.366368154e+00 -4.568975298e+00 2.94 -3.399438846e+00 -4.297467025e+00 -4.507299235e+00 2.96 -3.319966914e+00 -4.228058120e+00 -4.443816142e+00 2.98 -3.241579086e+00 -4.158349678e+00 -4.378761626e+00 3.00 -3.164360537e+00 -4.088534560e+00 -4.312355320e+00 3.02 -3.088388719e+00 -4.019255580e+00 -4.244801801e+00 3.04 -3.013733563e+00 -3.956307877e+00 -4.176291478e+00 3.06 -2.940457517e+00 -3.901327693e+00 -4.107001416e+00 3.08 -2.868615380e+00 -3.832333560e+00 -4.037096127e+00 3.10 -2.798253925e+00 -3.763695018e+00 -3.966728312e+00 3.12 -2.729411273e+00 -3.695786341e+00 -3.896039565e+00 3.14 -2.662116019e+00 -3.628678239e+00 -3.825161037e+00 3.16 -2.596386087e+00 -3.562419876e+00 -3.754214067e+00 3.18 -2.532227363e+00 -3.497037869e+00 -3.683310769e+00 3.20 -2.469632119e+00 -3.432535736e+00 -3.612554598e+00 3.22 -2.408577360e+00 -3.368894040e+00 -3.542040868e+00 3.24 -2.349023193e+00 -3.306071492e+00 -3.471857255e+00 3.26 -2.290911459e+00 -3.244007220e+00 -3.402084254e+00 3.28 -2.234164848e+00 -3.182624352e+00 -3.332795617e+00 3.30 -2.178686835e+00 -3.121834913e+00 -3.264058755e+00 3.32 -2.124362745e+00 -3.061545870e+00 -3.195935115e+00 3.34 -2.071062274e+00 -3.001665955e+00 -3.128480521e+00 3.36 -2.018643682e+00 -2.942112763e+00 -3.061745496e+00 3.38 -1.966959778e+00 -2.882819446e+00 -2.995775538e+00 3.40 -1.915865536e+00 -2.823740359e+00 -2.930611383e+00 3.42 -1.865226967e+00 -2.764855043e+00 -2.866289223e+00 3.44 -1.814930575e+00 -2.706170132e+00 -2.802840898e+00 3.46 -1.764892459e+00 -2.647719008e+00 -2.740294055e+00 3.48 -1.715066033e+00 -2.589559303e+00 -2.678689023e+00 3.50 -1.665447310e+00 -2.531768586e+00 -2.618335261e+00 3.52 -1.616076897e+00 -2.474438774e+00 -2.558584820e+00 3.54 -1.567038242e+00 -2.417669866e+00 -2.497938960e+00 3.56 -1.518452081e+00 -2.361563636e+00 -2.439477659e+00 3.58 -1.470467609e+00 -2.306217819e+00 -2.381996900e+00 3.60 -1.423251262e+00 -2.251721192e+00 -2.325505281e+00 3.62 -1.376974342e+00 -2.198149825e+00 -2.270009397e+00 3.64 -1.331800792e+00 -2.145564573e+00 -2.215513977e+00 3.66 -1.287876326e+00 -2.094009793e+00 -2.162021998e+00 3.68 -1.245319893e+00 -2.043513152e+00 -2.109534787e+00 3.70 -1.204218062e+00 -1.994086334e+00 -2.058052109e+00 3.72 -1.164622553e+00 -1.945726440e+00 -2.007572235e+00 3.74 -1.126550741e+00 -1.898417888e+00 -1.958092003e+00 3.76 -1.089988697e+00 -1.852134645e+00 -1.909606870e+00 3.78 -1.054896110e+00 -1.806842660e+00 -1.862110962e+00 3.80 -1.021212346e+00 -1.762502404e+00 -1.815597132e+00 3.82 -9.888629193e-01 -1.719071432e+00 -1.770057019e+00 3.84 -9.577657246e-01 -1.676506886e+00 -1.725481136e+00 3.86 -9.278365248e-01 -1.634767855e+00 -1.681858959e+00 3.88 -8.989933720e-01 -1.593817484e+00 -1.639179053e+00 3.90 -8.711598037e-01 -1.553624725e+00 -1.597429202e+00 3.92 -8.442668245e-01 -1.514165608e+00 -1.556596555e+00 3.94 -8.182538046e-01 -1.475423959e+00 -1.516667784e+00 3.96 -7.930685063e-01 -1.437391510e+00 -1.477629232e+00 3.98 -7.686664864e-01 -1.400067403e+00 -1.439467043e+00 4.00 -7.450101198e-01 -1.363457164e+00 -1.402167289e+00 4.02 -7.210245255e-01 -1.327571235e+00 -1.365716059e+00 4.04 -6.827653391e-01 -1.292423244e+00 -1.330099521e+00 4.06 -6.026505790e-01 -1.258028159e+00 -1.295303966e+00 4.08 -5.029464864e-01 -1.224400502e+00 -1.261315814e+00 4.10 -4.857754848e-01 -1.191552766e+00 -1.228121616e+00 4.12 -4.711508880e-01 -1.159494145e+00 -1.195708024e+00 4.14 -4.569492485e-01 -1.128229657e+00 -1.164061771e+00 4.16 -4.431594133e-01 -1.097759667e+00 -1.133169634e+00 4.18 -4.297704481e-01 -1.068079808e+00 -1.103018405e+00 4.20 -4.167716396e-01 -1.039181250e+00 -1.073594873e+00 4.22 -4.041524962e-01 -1.011051237e+00 -1.044885800e+00 4.24 -3.919027487e-01 -9.836738148e-01 -1.016877923e+00 4.26 -3.800123498e-01 -9.564636648e-01 -9.895579510e-01 4.28 -3.684714734e-01 -9.180332096e-01 -9.629125734e-01 4.30 -3.572705138e-01 -8.376487967e-01 -9.369284797e-01 4.32 -3.464000843e-01 -7.061172680e-01 -9.115923765e-01 4.34 -3.358510151e-01 -6.539996681e-01 -8.868910103e-01 4.36 -3.256143520e-01 -6.360875145e-01 -8.628111909e-01 4.38 -3.156813536e-01 -6.186294448e-01 -8.393398121e-01 4.40 -3.054581075e-01 -6.016167732e-01 -8.164638732e-01 4.42 -2.846182251e-01 -5.850403718e-01 -7.941704960e-01 4.44 -2.267427778e-01 -5.688908997e-01 -7.724469401e-01 4.46 -1.224094224e-01 -5.531589585e-01 -7.512806156e-01 4.48 -7.914645614e-02 -5.378351901e-01 -7.306590936e-01 4.50 -7.707036571e-02 -5.229103341e-01 -7.105701136e-01 4.52 -7.504420983e-02 -5.083752587e-01 -6.910015906e-01 4.54 -7.306695937e-02 -4.942209749e-01 -6.719416199e-01 4.56 -7.113759964e-02 -4.804386422e-01 -6.533784813e-01 4.58 -6.925513048e-02 -4.670195691e-01 -6.353006420e-01 4.60 -6.741856634e-02 -4.539552136e-01 -6.176967592e-01 4.62 -6.562693635e-02 -4.412371814e-01 -6.005556819e-01 4.64 -6.387928430e-02 -4.288572262e-01 -5.838664523e-01 4.66 -6.217466876e-02 -4.168072488e-01 -5.676183068e-01 4.68 -6.051216301e-02 -4.050792967e-01 -5.518006766e-01 4.70 -5.889085508e-02 -3.936655647e-01 -5.364031879e-01 4.72 -5.730984773e-02 -3.825583941e-01 -5.214156618e-01 4.74 -5.576825844e-02 -3.717502725e-01 -5.068281142e-01 4.76 -5.426521933e-02 -3.612338336e-01 -4.926307548e-01 4.78 -5.279987716e-02 -3.510018564e-01 -4.788139868e-01 4.80 -5.137139322e-02 -3.410472645e-01 -4.653684052e-01 4.82 -4.997894334e-02 -3.313631255e-01 -4.522847961e-01 4.84 -4.862171772e-02 -3.219426492e-01 -4.395541350e-01 4.86 -4.729892093e-02 -3.127791875e-01 -4.271675851e-01 4.88 -4.600977175e-02 -3.038662321e-01 -4.151164958e-01 4.90 -4.475350311e-02 -2.951974140e-01 -4.033924007e-01 4.92 -4.339017946e-02 -2.858841053e-01 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