# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Choi-W-M-Jo-Y-H-Sohn-S-S-et-al--Co-Ni-Cr-Fe-Mn # implementation = 2018--Choi-W-M--Co-Ni-Cr-Fe-Mn--LAMMPS--ipr1 # composition = MnNi3 # 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 4.513528433e+02 nan nan 0.86 4.211120872e+02 nan nan 0.88 3.926979574e+02 nan nan 0.90 3.659941794e+02 nan nan 0.92 3.408940849e+02 4.016841644e+02 nan 0.94 3.172999470e+02 3.768121466e+02 3.664454578e+02 0.96 2.951222824e+02 3.533809422e+02 3.428726692e+02 0.98 2.742791245e+02 3.313028310e+02 3.207162625e+02 1.00 2.546952799e+02 3.104956286e+02 2.998945222e+02 1.02 2.363015824e+02 2.908824438e+02 2.803303070e+02 1.04 2.190341613e+02 2.723914488e+02 2.619508000e+02 1.06 2.028337412e+02 2.549556568e+02 2.446872724e+02 1.08 1.876449918e+02 2.385126992e+02 2.284748598e+02 1.10 1.734159388e+02 2.230045992e+02 2.132523505e+02 1.12 1.600974486e+02 2.083775380e+02 1.989619848e+02 1.14 1.476427922e+02 1.945816100e+02 1.855492661e+02 1.16 1.360072890e+02 1.815705668e+02 1.729627808e+02 1.18 1.251480294e+02 1.693015518e+02 1.611540286e+02 1.20 1.150236691e+02 1.577348264e+02 1.500772619e+02 1.22 1.055942870e+02 1.468334921e+02 1.396893339e+02 1.24 9.682129671e+01 1.365632131e+02 1.299495548e+02 1.26 8.866739985e+01 1.268919451e+02 1.208195551e+02 1.28 8.109657177e+01 1.177896749e+02 1.122631580e+02 1.30 7.407406846e+01 1.092281769e+02 1.042462567e+02 1.32 6.756644667e+01 1.011807900e+02 9.673669983e+01 1.34 6.154158966e+01 9.362221834e+01 8.970418219e+01 1.36 5.596873292e+01 8.652835950e+01 8.312014210e+01 1.38 5.081848561e+01 7.987615849e+01 7.695766384e+01 1.40 4.606284493e+01 7.364348938e+01 7.119138560e+01 1.42 4.167520158e+01 6.780906215e+01 6.579741246e+01 1.44 3.763033578e+01 6.235235240e+01 6.075323411e+01 1.46 3.390440370e+01 5.725355131e+01 5.603764698e+01 1.48 3.047491492e+01 5.249353236e+01 5.163068078e+01 1.50 2.732070184e+01 4.805383132e+01 4.751352895e+01 1.52 2.442188204e+01 4.391663645e+01 4.366848296e+01 1.54 2.175981494e+01 4.006478552e+01 4.007887026e+01 1.56 1.931705396e+01 3.648176719e+01 3.672899559e+01 1.58 1.707729528e+01 3.315172434e+01 3.360408554e+01 1.60 1.502532434e+01 3.005945767e+01 3.069023621e+01 1.62 1.314696103e+01 2.719042802e+01 2.797436369e+01 1.64 1.142900441e+01 2.453075662e+01 2.544415734e+01 1.66 9.859177693e+00 2.206722256e+01 2.308803564e+01 1.68 8.426074004e+00 1.978725716e+01 2.089510448e+01 1.70 7.119103449e+00 1.767893535e+01 1.885511777e+01 1.72 5.928441826e+00 1.573096385e+01 1.695844027e+01 1.74 4.844981272e+00 1.393266675e+01 1.519601245e+01 1.76 3.860282998e+00 1.227396850e+01 1.355931735e+01 1.78 2.966532295e+00 1.074537501e+01 1.204034923e+01 1.80 2.156495816e+00 9.337952847e+00 1.063158410e+01 1.82 1.423481232e+00 8.043307366e+00 9.325951751e+00 1.84 7.612991818e-01 6.853559771e+00 8.116809445e+00 1.86 1.642275311e-01 5.761323671e+00 6.997917085e+00 1.88 -3.730221533e-01 4.759681342e+00 5.963413755e+00 1.90 -8.553359680e-01 3.842159994e+00 5.007795595e+00 1.92 -1.287226984e+00 3.002708250e+00 4.125894927e+00 1.94 -1.672862580e+00 2.235673032e+00 3.312860562e+00 1.96 -2.016089913e+00 1.535777019e+00 2.564139226e+00 1.98 -2.320459613e+00 8.980967765e-01 1.875458034e+00 2.00 -2.589247826e+00 3.180416657e-01 1.242807969e+00 2.02 -2.825476675e+00 -2.086664091e-01 6.624282968e-01 2.04 -3.031933263e+00 -6.860123711e-01 1.307918745e-01 2.06 -3.211187304e+00 -1.117706427e+00 -3.554087057e-01 2.08 -3.365607466e+00 -1.507201603e+00 -7.992741753e-01 2.10 -3.497376523e+00 -1.857710362e+00 -1.203710900e+00 2.12 -3.608505393e+00 -2.172220310e+00 -1.571442485e+00 2.14 -3.700846138e+00 -2.453509012e+00 -1.905020705e+00 2.16 -3.776104009e+00 -2.704157950e+00 -2.206835815e+00 2.18 -3.835848585e+00 -2.926565637e+00 -2.479126255e+00 2.20 -3.881524097e+00 -3.122959939e+00 -2.723987796e+00 2.22 -3.914458972e+00 -3.295409629e+00 -2.943382161e+00 2.24 -3.935874668e+00 -3.445835204e+00 -3.139145134e+00 2.26 -3.946893854e+00 -3.576019021e+00 -3.312994207e+00 2.28 -3.948547966e+00 -3.687614771e+00 -3.466535777e+00 2.30 -3.941784204e+00 -3.782156332e+00 -3.601271919e+00 2.32 -3.927472008e+00 -3.861066044e+00 -3.718606769e+00 2.34 -3.906409036e+00 -3.925662433e+00 -3.819852526e+00 2.36 -3.879326706e+00 -3.977167414e+00 -3.906235108e+00 2.38 -3.846895309e+00 -4.016713019e+00 -3.978899465e+00 2.40 -3.809728746e+00 -4.045347667e+00 -4.038914589e+00 2.42 -3.768388906e+00 -4.064042005e+00 -4.087278219e+00 2.44 -3.723389712e+00 -4.073694362e+00 -4.124921271e+00 2.46 -3.675200861e+00 -4.075135826e+00 -4.152712007e+00 2.48 -3.624251287e+00 -4.069134970e+00 -4.171459948e+00 2.50 -3.570932358e+00 -4.056402264e+00 -4.181919562e+00 2.52 -3.515600832e+00 -4.037594178e+00 -4.184793726e+00 2.54 -3.458581587e+00 -4.013317004e+00 -4.180736982e+00 2.56 -3.400170151e+00 -3.984130418e+00 -4.170358597e+00 2.58 -3.340635031e+00 -3.950550791e+00 -4.154225441e+00 2.60 -3.280219873e+00 -3.913054279e+00 -4.132864685e+00 2.62 -3.219145452e+00 -3.872079694e+00 -4.106766345e+00 2.64 -3.157611513e+00 -3.828031179e+00 -4.076385662e+00 2.66 -3.095798470e+00 -3.781280697e+00 -4.042145343e+00 2.68 -3.033868980e+00 -3.732170348e+00 -4.004437665e+00 2.70 -2.971969388e+00 -3.681014523e+00 -3.963626450e+00 2.72 -2.910231066e+00 -3.628101916e+00 -3.920048913e+00 2.74 -2.848771653e+00 -3.573697387e+00 -3.874017410e+00 2.76 -2.787696190e+00 -3.518043697e+00 -3.825821063e+00 2.78 -2.727098176e+00 -3.461363131e+00 -3.775727295e+00 2.80 -2.667060537e+00 -3.403858996e+00 -3.723983264e+00 2.82 -2.607656523e+00 -3.345717019e+00 -3.670817215e+00 2.84 -2.548950532e+00 -3.287106652e+00 -3.616439736e+00 2.86 -2.490998871e+00 -3.228182278e+00 -3.561044950e+00 2.88 -2.433850460e+00 -3.169084336e+00 -3.504811618e+00 2.90 -2.377547479e+00 -3.109940367e+00 -3.447904186e+00 2.92 -2.322125958e+00 -3.050865986e+00 -3.390473754e+00 2.94 -2.267616332e+00 -2.991965785e+00 -3.332658992e+00 2.96 -2.214043944e+00 -2.933334174e+00 -3.274586995e+00 2.98 -2.161429508e+00 -2.875056156e+00 -3.216374083e+00 3.00 -2.109789537e+00 -2.817208059e+00 -3.158126549e+00 3.02 -2.059136738e+00 -2.759858201e+00 -3.099941364e+00 3.04 -2.009480371e+00 -2.703067522e+00 -3.041906832e+00 3.06 -1.960826583e+00 -2.646890160e+00 -2.984103199e+00 3.08 -1.913178712e+00 -2.591373989e+00 -2.926603237e+00 3.10 -1.866537567e+00 -2.536561122e+00 -2.869472772e+00 3.12 -1.820901685e+00 -2.482488372e+00 -2.812771219e+00 3.14 -1.776267568e+00 -2.429187684e+00 -2.756555312e+00 3.16 -1.732629895e+00 -2.376686530e+00 -2.700887712e+00 3.18 -1.689981724e+00 -2.325008284e+00 -2.645807055e+00 3.20 -1.648314672e+00 -2.274172560e+00 -2.591301441e+00 3.22 -1.607619079e+00 -2.224195532e+00 -2.537439718e+00 3.24 -1.567884162e+00 -2.175090227e+00 -2.484252166e+00 3.26 -1.529098151e+00 -2.126866796e+00 -2.431764617e+00 3.28 -1.491248416e+00 -2.079532768e+00 -2.379999450e+00 3.30 -1.454321583e+00 -2.033093281e+00 -2.328975862e+00 3.32 -1.418303639e+00 -1.987551298e+00 -2.278710117e+00 3.34 -1.383180024e+00 -1.942907808e+00 -2.229215781e+00 3.36 -1.348935725e+00 -1.899162006e+00 -2.180503944e+00 3.38 -1.315555347e+00 -1.856311464e+00 -2.132583418e+00 3.40 -1.283023190e+00 -1.814352293e+00 -2.085460927e+00 3.42 -1.251323310e+00 -1.773279278e+00 -2.039141287e+00 3.44 -1.220439582e+00 -1.733086019e+00 -1.993627563e+00 3.46 -1.190355749e+00 -1.693765053e+00 -1.948921225e+00 3.48 -1.161055471e+00 -1.655307960e+00 -1.905022290e+00 3.50 -1.132522368e+00 -1.617705478e+00 -1.861929450e+00 3.52 -1.104740060e+00 -1.580947590e+00 -1.819640194e+00 3.54 -1.077692199e+00 -1.545023614e+00 -1.778150922e+00 3.56 -1.051362501e+00 -1.509922287e+00 -1.737457049e+00 3.58 -1.025734775e+00 -1.475631834e+00 -1.697553103e+00 3.60 -1.000787319e+00 -1.442140041e+00 -1.658432811e+00 3.62 -9.753508190e-01 -1.409434311e+00 -1.620089187e+00 3.64 -9.372497579e-01 -1.377501727e+00 -1.582514604e+00 3.66 -8.336316979e-01 -1.346329100e+00 -1.545700868e+00 3.68 -7.565487594e-01 -1.315903017e+00 -1.509639284e+00 3.70 -7.359294975e-01 -1.286209884e+00 -1.474320711e+00 3.72 -7.158508351e-01 -1.257235966e+00 -1.439735625e+00 3.74 -6.962996076e-01 -1.228967425e+00 -1.405874165e+00 3.76 -6.772628659e-01 -1.201390345e+00 -1.372726184e+00 3.78 -6.587278832e-01 -1.174490770e+00 -1.340281287e+00 3.80 -6.406821612e-01 -1.148254726e+00 -1.308528879e+00 3.82 -6.231134344e-01 -1.122685657e+00 -1.277458194e+00 3.84 -6.060096743e-01 -1.099375671e+00 -1.247058330e+00 3.86 -5.893590916e-01 -1.085962987e+00 -1.217318286e+00 3.88 -5.731501381e-01 -1.088995456e+00 -1.188226980e+00 3.90 -5.573715082e-01 -1.084159973e+00 -1.159773283e+00 3.92 -5.420121387e-01 -1.063345056e+00 -1.131946039e+00 3.94 -5.270600103e-01 -1.042959268e+00 -1.104734085e+00 3.96 -5.115212316e-01 -1.022990075e+00 -1.078126272e+00 3.98 -4.879981986e-01 -1.003425206e+00 -1.052111483e+00 4.00 -4.393932462e-01 -9.842526665e-01 -1.026678647e+00 4.02 -3.490431245e-01 -9.654607588e-01 -1.001816756e+00 4.04 -3.274968032e-01 -9.470380921e-01 -9.775148721e-01 4.06 -3.204048792e-01 -9.289735971e-01 -9.537621469e-01 4.08 -3.134656012e-01 -9.112565378e-01 -9.305478259e-01 4.10 -3.066755814e-01 -8.938765212e-01 -9.078612597e-01 4.12 -3.000315140e-01 -8.768235069e-01 -8.856919119e-01 4.14 -2.935301732e-01 -8.600878146e-01 -8.640293665e-01 4.16 -2.871684111e-01 -8.436601303e-01 -8.428633335e-01 4.18 -2.809431558e-01 -8.275315112e-01 -8.221836552e-01 4.20 -2.748514093e-01 -8.116933888e-01 -8.019803101e-01 4.22 -2.688902455e-01 -7.961375708e-01 -7.822434176e-01 4.24 -2.630568085e-01 -7.808562412e-01 -7.629632410e-01 4.26 -2.573483107e-01 -7.658419592e-01 -7.441301904e-01 4.28 -2.517620308e-01 -7.510876558e-01 -7.257348252e-01 4.30 -2.462953121e-01 -7.365866300e-01 -7.077678554e-01 4.32 -2.409455610e-01 -7.223325422e-01 -6.902201439e-01 4.34 -2.357102448e-01 -7.083194076e-01 -6.730827063e-01 4.36 -2.305868906e-01 -6.945415864e-01 -6.563467127e-01 4.38 -2.255730832e-01 -6.809937745e-01 -6.400034871e-01 4.40 -2.206664640e-01 -6.676709918e-01 -6.240445078e-01 4.42 -2.154046583e-01 -6.536932502e-01 -6.078870626e-01 4.44 -2.039697676e-01 -6.276584652e-01 -5.839704795e-01 4.46 -1.710410727e-01 -5.535874294e-01 -5.247860363e-01 4.48 -9.532373165e-02 -3.468030468e-01 -3.446689581e-01 4.50 -1.383649431e-22 -4.275163680e-22 -3.800730586e-22 4.52 0.000000000e+00 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