# 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 = 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 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 3.131668795e+04 nan nan 1.02 2.464643483e+04 nan nan 1.04 1.948275895e+04 nan nan 1.06 1.546611354e+04 nan nan 1.08 1.232725497e+04 nan nan 1.10 9.863465017e+03 2.526998856e+04 nan 1.12 7.921312578e+03 2.031617659e+04 2.710268394e+04 1.14 6.384084416e+03 1.639302545e+04 2.187450306e+04 1.16 5.162567435e+03 1.327370790e+04 1.771701288e+04 1.18 4.188249369e+03 1.078399609e+04 1.439820655e+04 1.20 3.408278166e+03 8.789457986e+03 1.173906327e+04 1.22 2.781703936e+03 7.185914911e+03 9.600842090e+03 1.24 2.276665887e+03 5.892291738e+03 7.875564589e+03 1.26 1.868273662e+03 4.845236252e+03 6.478851607e+03 1.28 1.537006855e+03 3.995049408e+03 5.344505065e+03 1.30 1.267497652e+03 3.302592837e+03 4.420391132e+03 1.32 1.047603635e+03 2.736931907e+03 3.665299983e+03 1.34 8.676969442e+02 2.273528999e+03 3.046540802e+03 1.36 7.201169096e+02 1.892852392e+03 2.538089987e+03 1.38 5.987479974e+02 1.579303337e+03 2.119162520e+03 1.40 4.986920338e+02 1.320384023e+03 1.773103474e+03 1.42 4.160140838e+02 1.106049070e+03 1.486524858e+03 1.44 3.475440253e+02 9.281994409e+02 1.248632213e+03 1.46 2.907200323e+02 7.802865896e+02 1.050696801e+03 1.48 2.434658288e+02 6.570006358e+02 8.856396036e+02 1.50 2.040943127e+02 5.540244037e+02 7.477036208e+02 1.52 1.712307900e+02 4.678379154e+02 6.321944747e+02 1.54 1.437520169e+02 3.955636870e+02 5.352740366e+02 1.56 1.207381179e+02 3.348433762e+02 4.537956696e+02 1.58 1.014342119e+02 2.837392385e+02 3.851737089e+02 1.60 8.521937675e+01 2.406556622e+02 3.272782403e+02 1.62 7.158140726e+01 2.042754731e+02 2.783507578e+02 1.64 6.009674975e+01 1.735083723e+02 2.369356700e+02 1.66 5.041465457e+01 1.474501590e+02 2.018257503e+02 1.68 4.224412834e+01 1.253494559e+02 1.720176841e+02 1.70 3.534326391e+01 1.065806095e+02 1.466758714e+02 1.72 2.951033908e+01 9.062171460e+01 1.251030705e+02 1.74 2.457687648e+01 7.703665567e+01 1.067160187e+02 1.76 2.040204729e+01 6.546020097e+01 9.102601928e+01 1.78 1.686796153e+01 5.558572415e+01 7.762295293e+01 1.80 1.387581939e+01 4.715546926e+01 6.616207336e+01 1.82 1.134266256e+01 3.995248695e+01 5.635315861e+01 1.84 9.198531016e+00 3.379376735e+01 4.795155456e+01 1.86 7.384354033e+00 2.852474257e+01 4.075035994e+01 1.88 5.850255128e+00 2.401474545e+01 3.457411925e+01 1.90 4.554113713e+00 2.015318994e+01 2.927409655e+01 1.92 3.460357200e+00 1.684639196e+01 2.472404812e+01 1.94 2.538888572e+00 1.401473606e+01 2.081653841e+01 1.96 1.764240632e+00 1.159031267e+01 1.746004512e+01 1.98 1.114779281e+00 9.515033477e+00 1.457665739e+01 2.00 5.720184772e-01 7.739314424e+00 1.209995677e+01 2.02 1.201333315e-01 6.220825957e+00 9.973112456e+00 2.04 -2.543969697e-01 4.923403513e+00 8.147400857e+00 2.06 -5.631099339e-01 3.816023335e+00 6.581081770e+00 2.08 -8.158502117e-01 2.872103601e+00 5.238377732e+00 2.10 -1.021014338e+00 2.068851341e+00 4.088600795e+00 2.12 -1.185756189e+00 1.386688824e+00 3.105310216e+00 2.14 -1.316159514e+00 8.087927837e-01 2.265713415e+00 2.16 -1.417402079e+00 3.207053819e-01 1.550198772e+00 2.18 -1.493962534e+00 -8.999482391e-02 9.418875560e-01 2.20 -1.549700004e+00 -4.339713296e-01 4.262576306e-01 2.22 -1.587928591e+00 -7.204052653e-01 -9.220567611e-03 2.24 -1.611501360e+00 -9.573316018e-01 -3.755089476e-01 2.26 -1.622860546e+00 -1.151715069e+00 -6.821337875e-01 2.28 -1.624071656e+00 -1.309563433e+00 -9.373457268e-01 2.30 -1.616876470e+00 -1.436059813e+00 -1.148290505e+00 2.32 -1.602742082e+00 -1.535669497e+00 -1.321149746e+00 2.34 -1.582887662e+00 -1.612231394e+00 -1.461241121e+00 2.36 -1.558344964e+00 -1.669090215e+00 -1.573163515e+00 2.38 -1.530008009e+00 -1.709209951e+00 -1.660913275e+00 2.40 -1.498619352e+00 -1.735165004e+00 -1.727945140e+00 2.42 -1.464784388e+00 -1.749182707e+00 -1.777236770e+00 2.44 -1.429016477e+00 -1.753185573e+00 -1.811345328e+00 2.46 -1.391757602e+00 -1.748827368e+00 -1.832455738e+00 2.48 -1.353405814e+00 -1.737523851e+00 -1.842421821e+00 2.50 -1.314341158e+00 -1.720478963e+00 -1.842802076e+00 2.52 -1.274892351e+00 -1.698707077e+00 -1.834970270e+00 2.54 -1.235341277e+00 -1.673051883e+00 -1.820231020e+00 2.56 -1.195929051e+00 -1.644202480e+00 -1.799732661e+00 2.58 -1.156861124e+00 -1.612738415e+00 -1.774473882e+00 2.60 -1.118308860e+00 -1.579187396e+00 -1.745316486e+00 2.62 -1.080411278e+00 -1.543981713e+00 -1.712997340e+00 2.64 -1.043283551e+00 -1.507477108e+00 -1.678152867e+00 2.66 -1.007020088e+00 -1.470023022e+00 -1.641331850e+00 2.68 -9.716965012e-01 -1.431938188e+00 -1.603005255e+00 2.70 -9.373711784e-01 -1.393493986e+00 -1.563574736e+00 2.72 -9.040865246e-01 -1.354906028e+00 -1.523390576e+00 2.74 -8.718699119e-01 -1.316343317e+00 -1.482769263e+00 2.76 -8.407342644e-01 -1.277947847e+00 -1.441984112e+00 2.78 -8.106732368e-01 -1.239838657e+00 -1.401268104e+00 2.80 -7.816603330e-01 -1.202114758e+00 -1.360817887e+00 2.82 -7.536572988e-01 -1.164857608e+00 -1.320797156e+00 2.84 -7.266216800e-01 -1.128133189e+00 -1.281339492e+00 2.86 -7.005136381e-01 -1.091993741e+00 -1.242550740e+00 2.88 -6.752845007e-01 -1.056483736e+00 -1.204510970e+00 2.90 -6.508795346e-01 -1.021651115e+00 -1.167276076e+00 2.92 -6.272645739e-01 -9.875393071e-01 -1.130879076e+00 2.94 -6.044107566e-01 -9.541859493e-01 -1.095331117e+00 2.96 -5.822880048e-01 -9.216236409e-01 -1.060623140e+00 2.98 -5.608724392e-01 -8.898805511e-01 -1.026757383e+00 3.00 -5.401488964e-01 -8.589808885e-01 -9.937536445e-01 3.02 -5.201027743e-01 -8.289452533e-01 -9.616152012e-01 3.04 -5.007206023e-01 -7.997908854e-01 -9.303408789e-01 3.06 -4.819900069e-01 -7.715318227e-01 -8.999267724e-01 3.08 -4.638995399e-01 -7.441789792e-01 -8.703666267e-01 3.10 -4.464384849e-01 -7.177401544e-01 -8.416521210e-01 3.12 -4.295966424e-01 -6.922199813e-01 -8.137730684e-01 3.14 -4.133640986e-01 -6.676198209e-01 -7.867175401e-01 3.16 -3.977309787e-01 -6.439375588e-01 -7.604719245e-01 3.18 -3.826871876e-01 -6.211640248e-01 -7.350209281e-01 3.20 -3.682221391e-01 -5.992812874e-01 -7.103475255e-01 3.22 -3.543244756e-01 -5.782681092e-01 -6.864328652e-01 3.24 -3.409817791e-01 -5.581001520e-01 -6.632561357e-01 3.26 -3.281802758e-01 -5.387496003e-01 -6.407943976e-01 3.28 -3.159045337e-01 -5.201847640e-01 -6.190223847e-01 3.30 -3.041371556e-01 -5.023696609e-01 -5.979122791e-01 3.32 -2.928606407e-01 -4.852664805e-01 -5.774378099e-01 3.34 -2.820642239e-01 -4.688446709e-01 -5.575882928e-01 3.36 -2.717381889e-01 -4.530733239e-01 -5.383576080e-01 3.38 -2.618716276e-01 -4.379181455e-01 -5.197400578e-01 3.40 -2.524522170e-01 -4.233411082e-01 -5.017302522e-01 3.42 -2.434659946e-01 -4.093000955e-01 -4.843229813e-01 3.44 -2.348971321e-01 -3.957485389e-01 -4.675130778e-01 3.46 -2.267277077e-01 -3.826372431e-01 -4.512952697e-01 3.48 -2.189374774e-01 -3.699388783e-01 -4.356640246e-01 3.50 -2.115036454e-01 -3.576425849e-01 -4.206133875e-01 3.52 -2.044006338e-01 -3.457385397e-01 -4.061368119e-01 3.54 -1.976006181e-01 -3.342176147e-01 -3.922269852e-01 3.56 -1.910841366e-01 -3.230713115e-01 -3.788756498e-01 3.58 -1.848388895e-01 -3.122916923e-01 -3.660734200e-01 3.60 -1.788520414e-01 -3.018713088e-01 -3.538095952e-01 3.62 -1.731099309e-01 -2.918031297e-01 -3.420719700e-01 3.64 -1.675979807e-01 -2.820804651e-01 -3.308466417e-01 3.66 -1.623006068e-01 -2.726968911e-01 -3.201174015e-01 3.68 -1.572025150e-01 -2.636461718e-01 -3.098639618e-01 3.70 -1.522940849e-01 -2.549221814e-01 -3.000634274e-01 3.72 -1.475674847e-01 -2.465188244e-01 -2.906907912e-01 3.74 -1.430148804e-01 -2.384299561e-01 -2.817187175e-01 3.76 -1.386284075e-01 -2.306493019e-01 -2.731173247e-01 3.78 -1.344001440e-01 -2.231703763e-01 -2.648539663e-01 3.80 -1.303220823e-01 -2.159864018e-01 -2.568930116e-01 3.82 -1.263861557e-01 -2.090902274e-01 -2.491962157e-01 3.84 -1.225855866e-01 -2.024742467e-01 -2.417378231e-01 3.86 -1.189151843e-01 -1.961303162e-01 -2.345079623e-01 3.88 -1.153700335e-01 -1.900496737e-01 -2.274980980e-01 3.90 -1.119454161e-01 -1.842228559e-01 -2.207002288e-01 3.92 -1.086368034e-01 -1.786396172e-01 -2.141068630e-01 3.94 -1.054398480e-01 -1.732888473e-01 -2.077109927e-01 3.96 -1.023503772e-01 -1.681584903e-01 -2.015060690e-01 3.98 -9.936438519e-02 -1.632354623e-01 -1.954859769e-01 4.00 -9.647802641e-02 -1.585055709e-01 -1.896450096e-01 4.02 -9.368760906e-02 -1.539534332e-01 -1.839778440e-01 4.04 -9.098958866e-02 -1.495623952e-01 -1.784795149e-01 4.06 -8.838056199e-02 -1.453162595e-01 -1.731453907e-01 4.08 -8.585726127e-02 -1.412071761e-01 -1.679711476e-01 4.10 -8.341654850e-02 -1.372302836e-01 -1.629527455e-01 4.12 -8.105541014e-02 -1.333809036e-01 -1.580864032e-01 4.14 -7.877095188e-02 -1.296545333e-01 -1.533685734e-01 4.16 -7.656039375e-02 -1.260468379e-01 -1.487959189e-01 4.18 -7.442106534e-02 -1.225536454e-01 -1.443652882e-01 4.20 -7.235040123e-02 -1.191709396e-01 -1.400736913e-01 4.22 -7.034579234e-02 -1.158948549e-01 -1.359182758e-01 4.24 -6.840352740e-02 -1.127216701e-01 -1.318963034e-01 4.26 -6.651953002e-02 -1.096478033e-01 -1.280051265e-01 4.28 -6.469001628e-02 -1.066698060e-01 -1.242421641e-01 4.30 -6.291148909e-02 -1.037843588e-01 -1.206048795e-01 4.32 -6.118072724e-02 -1.009882658e-01 -1.170907566e-01 4.34 -5.949477464e-02 -9.827844995e-02 -1.136972775e-01 4.36 -5.785092955e-02 -9.565194875e-02 -1.104218995e-01 4.38 -5.624673402e-02 -9.310590958e-02 -1.072620326e-01 4.40 -5.467996332e-02 -9.063758551e-02 -1.042150175e-01 4.42 -5.314861550e-02 -8.824433123e-02 -1.012781027e-01 4.44 -5.165090103e-02 -8.592359913e-02 -9.844842314e-02 4.46 -5.018523251e-02 -8.367293545e-02 -9.572297786e-02 4.48 -4.875021442e-02 -8.148968787e-02 -9.309860837e-02 4.50 -4.734463303e-02 -7.937018883e-02 -9.057197704e-02 4.52 -4.596744631e-02 -7.731072189e-02 -8.813954556e-02 4.54 -4.461777387e-02 -7.530781956e-02 -8.579755365e-02 4.56 -4.329488709e-02 -7.335825457e-02 -8.354199778e-02 4.58 -4.199819920e-02 -7.145903123e-02 -8.136861013e-02 4.60 -4.072725544e-02 -6.960737687e-02 -7.927283755e-02 4.62 -3.948163577e-02 -6.780073340e-02 -7.724982078e-02 4.64 -3.826011177e-02 -6.603674887e-02 -7.529437361e-02 4.66 -3.706110140e-02 -6.431326919e-02 -7.340096234e-02 4.68 -3.588326109e-02 -6.262832984e-02 -7.156389677e-02 4.70 -3.472547997e-02 -6.098014770e-02 -6.977975559e-02 4.72 -3.358686546e-02 -5.936711293e-02 -6.804680142e-02 4.74 -3.246672881e-02 -5.778778090e-02 -6.636338740e-02 4.76 -3.136457069e-02 -5.624086422e-02 -6.472792469e-02 4.78 -3.028006678e-02 -5.472522477e-02 -6.313888030e-02 4.80 -2.921305338e-02 -5.323986585e-02 -6.159477496e-02 4.82 -2.816351301e-02 -5.178392432e-02 -6.009418113e-02 4.84 -2.713156004e-02 -5.035666284e-02 -5.863572108e-02 4.86 -2.611742630e-02 -4.895746217e-02 -5.721806499e-02 4.88 -2.512144674e-02 -4.758581346e-02 -5.583992918e-02 4.90 -2.414404508e-02 -4.624131061e-02 -5.450007439e-02 4.92 -2.318571945e-02 -4.492364274e-02 -5.319730412e-02 4.94 -2.224702806e-02 -4.363258658e-02 -5.193046305e-02 4.96 -2.132857488e-02 -4.236799904e-02 -5.069843550e-02 4.98 -2.043099530e-02 -4.112980967e-02 -4.950014400e-02 5.00 -1.955494185e-02 -3.991801331e-02 -4.833454781e-02 5.02 -1.870106984e-02 -3.873266265e-02 -4.720064164e-02 5.04 -1.787002311e-02 -3.757386090e-02 -4.609745430e-02 5.06 -1.706241973e-02 -3.644175448e-02 -4.502404747e-02 5.08 -1.627883765e-02 -3.533652573e-02 -4.397951447e-02 5.10 -1.551980051e-02 -3.425838562e-02 -4.296297916e-02 5.12 -1.478576330e-02 -3.320756659e-02 -4.197359474e-02 5.14 -1.407709810e-02 -3.218431531e-02 -4.101054277e-02 5.16 -1.339407400e-02 -3.118885363e-02 -4.007298429e-02 5.18 -1.273671811e-02 -3.022068917e-02 -3.915903534e-02 5.20 -1.210481574e-02 -2.927868715e-02 -3.826588456e-02 5.22 -1.149802998e-02 -2.836179546e-02 -3.739089041e-02 5.24 -1.091589273e-02 -2.746906651e-02 -3.653162374e-02 5.26 -1.035778980e-02 -2.659964652e-02 -3.568586145e-02 5.28 -9.822945968e-03 -2.575276489e-02 -3.485158019e-02 5.30 -9.310410121e-03 -2.492772343e-02 -3.402695003e-02 5.32 -8.819040299e-03 -2.412388572e-02 -3.321032815e-02 5.34 -8.347488806e-03 -2.334066637e-02 -3.240025254e-02 5.36 -7.894187293e-03 -2.257752037e-02 -3.159543565e-02 5.38 -7.457331849e-03 -2.183393238e-02 -3.079475809e-02 5.40 -7.034949787e-03 -2.110940602e-02 -2.999726233e-02 5.42 -6.626306266e-03 -2.040345318e-02 -2.920214636e-02 5.44 -6.231847383e-03 -1.971558335e-02 -2.840875737e-02 5.46 -5.852029893e-03 -1.904529290e-02 -2.761658546e-02 5.48 -5.487274166e-03 -1.839205438e-02 -2.682525730e-02 5.50 -5.137957758e-03 -1.775530588e-02 -2.603452982e-02 5.52 -4.804408989e-03 -1.713444024e-02 -2.524428390e-02 5.54 -4.486900517e-03 -1.652879446e-02 -2.445451804e-02 5.56 -4.185642914e-03 -1.593763892e-02 -2.366534207e-02 5.58 -3.900778240e-03 -1.536016674e-02 -2.287697078e-02 5.60 -3.632373619e-03 -1.479548307e-02 -2.208971768e-02 5.62 -3.380414812e-03 -1.424259438e-02 -2.130398860e-02 5.64 -3.144799794e-03 -1.370039779e-02 -2.052027546e-02 5.66 -2.925332331e-03 -1.316767035e-02 -1.973914986e-02 5.68 -2.721715551e-03 -1.264305837e-02 -1.896125686e-02 5.70 -2.533545519e-03 -1.212506671e-02 -1.818730857e-02 5.72 -2.360304817e-03 -1.161205194e-02 -1.741807791e-02 5.74 -2.201356114e-03 -1.110292817e-02 -1.665439226e-02 5.76 -2.055935743e-03 -1.059808474e-02 -1.589712712e-02 5.78 -1.923147278e-03 -1.009813323e-02 -1.514719984e-02 5.80 -1.801955105e-03 -9.603708859e-03 -1.440556329e-02 5.82 -1.691178000e-03 -9.115466342e-03 -1.367319951e-02 5.84 -1.589482703e-03 -8.634075631e-03 -1.295111345e-02 5.86 -1.495377493e-03 -8.160217724e-03 -1.224032659e-02 5.88 -1.407205765e-03 -7.694580447e-03 -1.154187067e-02 5.90 -1.323139601e-03 -7.237854249e-03 -1.085678137e-02 5.92 -1.241398784e-03 -6.790727985e-03 -1.018609198e-02 5.94 -1.161539532e-03 -6.353884707e-03 -9.530827060e-03 5.96 -1.083683303e-03 -5.927997455e-03 -8.891996182e-03 5.98 -1.007950511e-03 -5.513725043e-03 -8.270587564e-03 6.00 -9.344582042e-04 -5.111707850e-03 -7.667561775e-03