# 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 = Mn3Ni # 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 4.759468856e+04 nan nan 1.02 3.748354555e+04 nan nan 1.04 2.965331189e+04 nan nan 1.06 2.355999989e+04 nan nan 1.08 1.879619942e+04 nan nan 1.10 1.505512265e+04 3.751860122e+04 nan 1.12 1.210453741e+04 3.018487450e+04 4.023791067e+04 1.14 9.767759100e+03 2.437484795e+04 3.249806885e+04 1.16 7.909709680e+03 1.975342782e+04 2.634112014e+04 1.18 6.426634238e+03 1.606319535e+04 2.142431291e+04 1.20 5.238476532e+03 1.310550354e+04 1.748314285e+04 1.22 4.283194818e+03 1.072638748e+04 1.431259352e+04 1.24 3.512505662e+03 8.806007911e+03 1.175308388e+04 1.26 2.888678897e+03 7.250705913e+03 9.679890849e+03 1.28 2.382115385e+03 5.986993422e+03 7.995148850e+03 1.30 1.969505362e+03 4.956986954e+03 6.621770995e+03 1.32 1.632424778e+03 4.114925907e+03 5.498811642e+03 1.34 1.356259319e+03 3.424503893e+03 4.577913918e+03 1.36 1.129376084e+03 2.856814392e+03 3.820574998e+03 1.38 9.424844343e+02 2.388765349e+03 3.196035253e+03 1.40 7.881398579e+02 2.001849683e+03 2.679640667e+03 1.42 6.603587449e+02 1.681187384e+03 2.251567817e+03 1.44 5.543175208e+02 1.414777685e+03 1.895828614e+03 1.46 4.661158407e+02 1.192913599e+03 1.599490128e+03 1.48 3.925906622e+02 1.007720942e+03 1.352060061e+03 1.50 3.311699707e+02 8.527946133e+02 1.145002292e+03 1.52 2.797565138e+02 7.229098607e+02 9.713533289e+02 1.54 2.366354632e+02 6.137934749e+02 8.254173143e+02 1.56 2.004013012e+02 5.219413926e+02 7.025226788e+02 1.58 1.698994283e+02 4.444729479e+02 5.988287550e+02 1.60 1.441790949e+02 3.790145420e+02 5.111701843e+02 1.62 1.224552875e+02 3.236055339e+02 4.369320642e+02 1.64 1.040782701e+02 2.766221693e+02 3.739488205e+02 1.66 8.850931839e+01 2.367169510e+02 3.204232396e+02 1.68 7.530085946e+01 2.027692834e+02 2.748606168e+02 1.70 6.408026776e+01 1.738453106e+02 2.360151738e+02 1.72 5.453646495e+01 1.491652928e+02 2.028465331e+02 1.74 4.640929376e+01 1.280769564e+02 1.744837881e+02 1.76 3.948089857e+01 1.100334801e+02 1.501966102e+02 1.78 3.356854068e+01 9.457538867e+01 1.293714838e+02 1.80 2.851871363e+01 8.131600849e+01 1.114921113e+02 1.82 2.420221887e+01 6.992944158e+01 9.612329466e+01 1.84 2.050994586e+01 6.014043629e+01 8.289762689e+01 1.86 1.734961524e+01 5.171618029e+01 7.150409239e+01 1.88 1.464312648e+01 4.445951083e+01 6.167877896e+01 1.90 1.232432639e+01 3.820322867e+01 5.319765057e+01 1.92 1.033714114e+01 3.280536450e+01 4.587025032e+01 1.94 8.633955321e+00 2.814505657e+01 3.953429722e+01 1.96 7.174305283e+00 2.411911019e+01 3.405134485e+01 1.98 5.923700237e+00 2.063920604e+01 2.930326247e+01 2.00 4.852619062e+00 1.762980999e+01 2.518910314e+01 2.02 3.935752745e+00 1.502628004e+01 2.162235325e+01 2.04 3.151414975e+00 1.277323666e+01 1.852873433e+01 2.06 2.481025322e+00 1.082308794e+01 1.584446814e+01 2.08 1.908655030e+00 9.134942107e+00 1.351474288e+01 2.10 1.420643680e+00 7.673628202e+00 1.149240607e+01 2.12 1.005276145e+00 6.408846966e+00 9.736759567e+00 2.14 6.525101355e-01 5.314474931e+00 8.212646745e+00 2.16 3.537276390e-01 4.367975315e+00 6.889716420e+00 2.18 1.014583507e-01 3.549898477e+00 5.741748221e+00 2.20 -1.107620248e-01 2.843457910e+00 4.746082791e+00 2.22 -2.885194513e-01 2.234132033e+00 3.883094379e+00 2.24 -4.366509528e-01 1.709227627e+00 3.135631306e+00 2.26 -5.593341420e-01 1.257708311e+00 2.488758083e+00 2.28 -6.601556073e-01 8.700014330e-01 1.929489567e+00 2.30 -7.421921611e-01 5.377987683e-01 1.446530792e+00 2.32 -8.080839496e-01 2.538917588e-01 1.030058982e+00 2.34 -8.600826750e-01 1.203011579e-02 6.715559776e-01 2.36 -9.001289930e-01 -1.932507970e-01 3.636075427e-01 2.38 -9.299168535e-01 -3.667783826e-01 9.973878269e-02 2.40 -9.508951946e-01 -5.127694581e-01 -1.256904603e-01 2.42 -9.642943272e-01 -6.349010275e-01 -3.175873661e-01 2.44 -9.711804114e-01 -7.363767629e-01 -4.802149483e-01 2.46 -9.724848062e-01 -8.199841174e-01 -6.172683313e-01 2.48 -9.690377406e-01 -8.881433902e-01 -7.319402544e-01 2.50 -9.616000514e-01 -9.429498677e-01 -8.269780604e-01 2.52 -9.508381545e-01 -9.862100030e-01 -9.048091463e-01 2.54 -9.373338409e-01 -1.019472457e+00 -9.676686318e-01 2.56 -9.215948493e-01 -1.044054824e+00 -1.017531299e+00 2.58 -9.040639144e-01 -1.061096558e+00 -1.056131145e+00 2.60 -8.851239323e-01 -1.071622741e+00 -1.084985130e+00 2.62 -8.651028272e-01 -1.076510079e+00 -1.105414723e+00 2.64 -8.442844548e-01 -1.076511593e+00 -1.118578121e+00 2.66 -8.229140059e-01 -1.072329530e+00 -1.125490257e+00 2.68 -8.012020408e-01 -1.064597186e+00 -1.127039009e+00 2.70 -7.793278916e-01 -1.053867537e+00 -1.123999329e+00 2.72 -7.574425167e-01 -1.040609143e+00 -1.117055613e+00 2.74 -7.356708802e-01 -1.025218403e+00 -1.106823087e+00 2.76 -7.141138066e-01 -1.008041377e+00 -1.093843022e+00 2.78 -6.928444415e-01 -9.893803771e-01 -1.078589077e+00 2.80 -6.719084069e-01 -9.694991626e-01 -1.061474313e+00 2.82 -6.513328347e-01 -9.486274256e-01 -1.042857250e+00 2.84 -6.311344681e-01 -9.269646520e-01 -1.023047086e+00 2.86 -6.113269531e-01 -9.046834387e-01 -1.002308174e+00 2.88 -5.919104296e-01 -8.819366557e-01 -9.808638645e-01 2.90 -5.728746642e-01 -8.588694376e-01 -9.588997799e-01 2.92 -5.542246449e-01 -8.356127657e-01 -9.365665923e-01 2.94 -5.359666208e-01 -8.122832820e-01 -9.139823708e-01 2.96 -5.181023438e-01 -7.889849311e-01 -8.912353862e-01 2.98 -5.006365805e-01 -7.658103547e-01 -8.684152744e-01 3.00 -4.835798986e-01 -7.428420674e-01 -8.456199761e-01 3.02 -4.669410690e-01 -7.201534414e-01 -8.229240536e-01 3.04 -4.507277853e-01 -6.978095219e-01 -8.003910176e-01 3.06 -4.349468425e-01 -6.758676942e-01 -7.780756567e-01 3.08 -4.196041674e-01 -6.543782207e-01 -7.560250153e-01 3.10 -4.047048067e-01 -6.333846614e-01 -7.342792145e-01 3.12 -3.902528777e-01 -6.129241943e-01 -7.128721338e-01 3.14 -3.762514867e-01 -5.930278450e-01 -6.918319702e-01 3.16 -3.627026179e-01 -5.737205892e-01 -6.711816890e-01 3.18 -3.496069982e-01 -5.550182081e-01 -6.509393782e-01 3.20 -3.369639386e-01 -5.369259027e-01 -6.311185195e-01 3.22 -3.247711571e-01 -5.194437042e-01 -6.117281828e-01 3.24 -3.130245843e-01 -5.025668605e-01 -5.927731555e-01 3.26 -3.017181538e-01 -4.862856502e-01 -5.742540127e-01 3.28 -2.908435796e-01 -4.705851580e-01 -5.561671353e-01 3.30 -2.803901222e-01 -4.554450173e-01 -5.385046826e-01 3.32 -2.703464104e-01 -4.408418879e-01 -5.212586552e-01 3.34 -2.607069882e-01 -4.267582446e-01 -5.044343912e-01 3.36 -2.514669523e-01 -4.131752107e-01 -4.880402251e-01 3.38 -2.426198593e-01 -4.000697584e-01 -4.720836734e-01 3.40 -2.341575491e-01 -3.874144608e-01 -4.565714365e-01 3.42 -2.260699609e-01 -3.751772286e-01 -4.415093779e-01 3.44 -2.183449469e-01 -3.633210318e-01 -4.269024831e-01 3.46 -2.109680800e-01 -3.518057052e-01 -4.127548015e-01 3.48 -2.039224595e-01 -3.406113842e-01 -3.990693729e-01 3.50 -1.971885132e-01 -3.297334064e-01 -3.858481392e-01 3.52 -1.907437967e-01 -3.191676229e-01 -3.730918447e-01 3.54 -1.845635315e-01 -3.089101150e-01 -3.607999252e-01 3.56 -1.786308839e-01 -2.989571688e-01 -3.489703875e-01 3.58 -1.729358210e-01 -2.893052449e-01 -3.375996799e-01 3.60 -1.674676815e-01 -2.799509410e-01 -3.266825560e-01 3.62 -1.622149104e-01 -2.708909515e-01 -3.162119310e-01 3.64 -1.571649845e-01 -2.621220217e-01 -3.061787322e-01 3.66 -1.523043380e-01 -2.536408989e-01 -2.965713501e-01 3.68 -1.476195940e-01 -2.454442800e-01 -2.873739785e-01 3.70 -1.431026488e-01 -2.375287564e-01 -2.785680411e-01 3.72 -1.387470174e-01 -2.298907563e-01 -2.701326871e-01 3.74 -1.345461522e-01 -2.225264846e-01 -2.620446059e-01 3.76 -1.304934230e-01 -2.154318616e-01 -2.542778392e-01 3.78 -1.265820973e-01 -2.086024588e-01 -2.468035901e-01 3.80 -1.228053205e-01 -2.020334343e-01 -2.395900297e-01 3.82 -1.191561431e-01 -1.957194665e-01 -2.326026658e-01 3.84 -1.156287454e-01 -1.896546865e-01 -2.258187750e-01 3.86 -1.122187111e-01 -1.838326095e-01 -2.192306550e-01 3.88 -1.089218426e-01 -1.782460662e-01 -2.128317486e-01 3.90 -1.057340928e-01 -1.728871322e-01 -2.066158882e-01 3.92 -1.026515614e-01 -1.677470575e-01 -2.005772815e-01 3.94 -9.967048944e-02 -1.628161956e-01 -1.947104966e-01 3.96 -9.678725522e-02 -1.580839317e-01 -1.890104456e-01 3.98 -9.399836972e-02 -1.535386109e-01 -1.834723679e-01 4.00 -9.130047209e-02 -1.491674656e-01 -1.780918132e-01 4.02 -8.869032540e-02 -1.449565432e-01 -1.728646233e-01 4.04 -8.616481227e-02 -1.408906334e-01 -1.677869141e-01 4.06 -8.372093075e-02 -1.369549142e-01 -1.628550569e-01 4.08 -8.135579022e-02 -1.331424555e-01 -1.580656592e-01 4.10 -7.906660741e-02 -1.294491290e-01 -1.534155458e-01 4.12 -7.685070253e-02 -1.258709448e-01 -1.489017388e-01 4.14 -7.470549549e-02 -1.224040458e-01 -1.445214388e-01 4.16 -7.262850228e-02 -1.190447050e-01 -1.402720043e-01 4.18 -7.061733135e-02 -1.157893210e-01 -1.361509321e-01 4.20 -6.866968027e-02 -1.126344147e-01 -1.321558373e-01 4.22 -6.678319230e-02 -1.095766258e-01 -1.282844334e-01 4.24 -6.495443068e-02 -1.066127089e-01 -1.245345120e-01 4.26 -6.317959455e-02 -1.037395301e-01 -1.209039223e-01 4.28 -6.145515753e-02 -1.009540635e-01 -1.173905519e-01 4.30 -5.977786280e-02 -9.825338754e-02 -1.139923058e-01 4.32 -5.814471306e-02 -9.563468204e-02 -1.107070865e-01 4.34 -5.655296050e-02 -9.309522448e-02 -1.075327742e-01 4.36 -5.500009694e-02 -9.063238693e-02 -1.044672062e-01 4.38 -5.348384391e-02 -8.824363288e-02 -1.015081575e-01 4.40 -5.200214285e-02 -8.592651411e-02 -9.865332038e-02 4.42 -5.055314535e-02 -8.367866772e-02 -9.590028448e-02 4.44 -4.913520346e-02 -8.149781319e-02 -9.324651715e-02 4.46 -4.774686003e-02 -7.938174953e-02 -9.068934355e-02 4.48 -4.638683912e-02 -7.732807624e-02 -8.822592684e-02 4.50 -4.505403641e-02 -7.533341284e-02 -8.585324859e-02 4.52 -4.374750978e-02 -7.339432410e-02 -8.356808913e-02 4.54 -4.246646978e-02 -7.150760533e-02 -8.136700800e-02 4.56 -4.121027028e-02 -6.967027462e-02 -7.924632449e-02 4.58 -3.997839906e-02 -6.787956496e-02 -7.720209824e-02 4.60 -3.877046853e-02 -6.613291654e-02 -7.523010990e-02 4.62 -3.758612386e-02 -6.442796898e-02 -7.332584183e-02 4.64 -3.642424714e-02 -6.276255372e-02 -7.148445896e-02 4.66 -3.528338670e-02 -6.113468635e-02 -6.970078962e-02 4.68 -3.416231574e-02 -5.954255906e-02 -6.796950758e-02 4.70 -3.306002684e-02 -5.798453309e-02 -6.628743779e-02 4.72 -3.197571817e-02 -5.645913123e-02 -6.465300066e-02 4.74 -3.090877982e-02 -5.496503043e-02 -6.306469793e-02 4.76 -2.985878002e-02 -5.350105429e-02 -6.152108209e-02 4.78 -2.882545140e-02 -5.206616581e-02 -6.002075460e-02 4.80 -2.780867732e-02 -5.065945996e-02 -5.856236416e-02 4.82 -2.680847813e-02 -4.928015646e-02 -5.714460509e-02 4.84 -2.582499745e-02 -4.792759249e-02 -5.576621567e-02 4.86 -2.485848848e-02 -4.660121550e-02 -5.442597667e-02 4.88 -2.390930031e-02 -4.530057602e-02 -5.312270978e-02 4.90 -2.297786423e-02 -4.402532053e-02 -5.185527621e-02 4.92 -2.206468001e-02 -4.277518431e-02 -5.062257529e-02 4.94 -2.117030228e-02 -4.154998440e-02 -4.942354314e-02 4.96 -2.029532681e-02 -4.034961255e-02 -4.825715134e-02 4.98 -1.944037685e-02 -3.917402820e-02 -4.712240572e-02 5.00 -1.860608948e-02 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