# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Mahata-A-Mukhopadhyay-T-Asle-Zaeem-M--Al-Fe # implementation = 2022--Mahata-A--Al-Fe--LAMMPS--ipr1 # composition = Al3Fe # 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 7.030384920e+02 nan nan 0.80 6.464780291e+02 nan nan 0.82 5.952489257e+02 nan nan 0.84 5.480854790e+02 nan nan 0.86 5.044491151e+02 5.469368999e+02 nan 0.88 4.642283677e+02 5.066905826e+02 6.679802146e+02 0.90 4.272617440e+02 4.695371561e+02 6.193684562e+02 0.92 3.933581052e+02 4.352628447e+02 5.749043151e+02 0.94 3.623111095e+02 4.036746165e+02 5.341780536e+02 0.96 3.339094570e+02 3.745801590e+02 4.968253734e+02 0.98 3.079440043e+02 3.477920147e+02 4.625220392e+02 1.00 2.842127945e+02 3.231309960e+02 4.309800937e+02 1.02 2.623160584e+02 3.001761429e+02 4.015659778e+02 1.04 2.411795409e+02 2.786303462e+02 3.738437796e+02 1.06 2.209030953e+02 2.584878558e+02 3.478225798e+02 1.08 2.017267805e+02 2.397180622e+02 3.234791962e+02 1.10 1.837840525e+02 2.222725771e+02 3.007666380e+02 1.12 1.671326368e+02 2.060911683e+02 2.796214325e+02 1.14 1.517775212e+02 1.910367413e+02 2.598649716e+02 1.16 1.376879474e+02 1.765767805e+02 2.407248921e+02 1.18 1.248098596e+02 1.627454720e+02 2.222777378e+02 1.20 1.130749378e+02 1.496500356e+02 2.047081289e+02 1.22 1.024070822e+02 1.373498021e+02 1.881271948e+02 1.24 9.272699093e+01 1.258690407e+02 1.725917359e+02 1.26 8.395532393e+01 1.152068279e+02 1.581190287e+02 1.28 7.601482954e+01 1.053445642e+02 1.446981450e+02 1.30 6.883171452e+01 9.625166457e+01 1.322985648e+02 1.32 6.233646930e+01 8.788982618e+01 1.208766752e+02 1.34 5.646430604e+01 8.021619822e+01 1.103806354e+02 1.36 5.115532588e+01 7.318570628e+01 1.007539784e+02 1.38 4.635450126e+01 6.675272940e+01 9.193824117e+01 1.40 4.201153551e+01 6.087228481e+01 8.387485369e+01 1.42 3.808064479e+01 5.550084053e+01 7.650646256e+01 1.44 3.452029438e+01 5.059684882e+01 6.977782063e+01 1.46 3.129291180e+01 4.612107296e+01 6.363636311e+01 1.48 2.836459225e+01 4.203676210e+01 5.803255680e+01 1.50 2.570480660e+01 3.830971659e+01 5.292007713e+01 1.52 2.328611891e+01 3.490827600e+01 4.825586064e+01 1.54 2.108391734e+01 3.180325347e+01 4.400006933e+01 1.56 1.907616106e+01 2.896783499e+01 4.011599524e+01 1.58 1.724314398e+01 2.637745631e+01 3.656992495e+01 1.60 1.556727573e+01 2.400966782e+01 3.333098017e+01 1.62 1.403287960e+01 2.184399374e+01 3.037094375e+01 1.64 1.262600674e+01 1.986179115e+01 2.766407996e+01 1.66 1.133426582e+01 1.804611176e+01 2.518695693e+01 1.68 1.014666730e+01 1.638156886e+01 2.291827335e+01 1.70 9.053481267e+00 1.485421092e+01 2.083869227e+01 1.72 8.046107829e+00 1.345140236e+01 1.893068253e+01 1.74 7.116959251e+00 1.216171215e+01 1.717836986e+01 1.76 6.259352751e+00 1.097481003e+01 1.556739699e+01 1.78 5.467413162e+00 9.881370441e+00 1.408479363e+01 1.80 4.735984593e+00 8.872983633e+00 1.271885570e+01 1.82 4.060550272e+00 7.942073834e+00 1.145903355e+01 1.84 3.437153880e+00 7.081823946e+00 1.029582896e+01 1.86 2.862249539e+00 6.286106316e+00 9.220700088e+00 1.88 2.332545544e+00 5.549419302e+00 8.225974228e+00 1.90 1.844966556e+00 4.866829038e+00 7.304767577e+00 1.92 1.396638996e+00 4.233916165e+00 6.450911726e+00 1.94 9.848776557e-01 3.646727012e+00 5.658886242e+00 1.96 6.071731269e-01 3.101728517e+00 4.923756955e+00 1.98 2.611801060e-01 2.595761077e+00 4.241119495e+00 2.00 -5.529320146e-02 2.125994418e+00 3.607047598e+00 2.02 -3.442944937e-01 1.689894696e+00 3.018045894e+00 2.04 -6.077352302e-01 1.285195325e+00 2.471006651e+00 2.06 -8.473980080e-01 9.098638287e-01 1.963160533e+00 2.08 -1.064954666e+00 5.620362907e-01 1.491978754e+00 2.10 -1.261965124e+00 2.399751893e-01 1.055110275e+00 2.12 -1.439885013e+00 -5.794072571e-02 6.503670723e-01 2.14 -1.600073303e+00 -3.332242825e-01 2.757127870e-01 2.16 -1.743798441e+00 -5.872871598e-01 -7.074776547e-02 2.18 -1.872244115e+00 -8.214466586e-01 -3.907783501e-01 2.20 -1.986514638e+00 -1.036931992e+00 -6.860203561e-01 2.22 -2.087640003e+00 -1.234890159e+00 -9.580012294e-01 2.24 -2.176580745e+00 -1.416391420e+00 -1.208142321e+00 2.26 -2.254234165e+00 -1.582434742e+00 -1.437766696e+00 2.28 -2.321443765e+00 -1.733957646e+00 -1.648113571e+00 2.30 -2.379007317e+00 -1.871846545e+00 -1.840353481e+00 2.32 -2.427677296e+00 -1.996940233e+00 -2.015593197e+00 2.34 -2.468149204e+00 -2.110032300e+00 -2.174879042e+00 2.36 -2.501027496e+00 -2.211873424e+00 -2.319200026e+00 2.38 -2.526819398e+00 -2.303173026e+00 -2.449490832e+00 2.40 -2.546159792e+00 -2.384599679e+00 -2.566634647e+00 2.42 -2.559588549e+00 -2.456784444e+00 -2.671465850e+00 2.44 -2.567598698e+00 -2.520325842e+00 -2.764772563e+00 2.46 -2.570650956e+00 -2.575794597e+00 -2.847299072e+00 2.48 -2.569175654e+00 -2.623736874e+00 -2.919748125e+00 2.50 -2.563574544e+00 -2.664673230e+00 -2.982783119e+00 2.52 -2.554222510e+00 -2.699085929e+00 -3.037030205e+00 2.54 -2.541469179e+00 -2.727401661e+00 -3.083080242e+00 2.56 -2.525640439e+00 -2.750041492e+00 -3.121490618e+00 2.58 -2.507039876e+00 -2.767406820e+00 -3.152787021e+00 2.60 -2.485950118e+00 -2.779876235e+00 -3.177465120e+00 2.62 -2.462634113e+00 -2.787806699e+00 -3.195992159e+00 2.64 -2.437336330e+00 -2.791534677e+00 -3.208808469e+00 2.66 -2.410283886e+00 -2.791377202e+00 -3.216328905e+00 2.68 -2.381687616e+00 -2.787632896e+00 -3.218944203e+00 2.70 -2.351743074e+00 -2.780582933e+00 -3.217022276e+00 2.72 -2.320631484e+00 -2.770491957e+00 -3.210909437e+00 2.74 -2.288520626e+00 -2.757608951e+00 -3.200940226e+00 2.76 -2.255565680e+00 -2.742168066e+00 -3.187505011e+00 2.78 -2.221910013e+00 -2.724389408e+00 -3.171092245e+00 2.80 -2.187685929e+00 -2.704479782e+00 -3.152264732e+00 2.82 -2.153015365e+00 -2.682633400e+00 -3.131596502e+00 2.84 -2.118010553e+00 -2.659032558e+00 -3.109539129e+00 2.86 -2.082774642e+00 -2.633848268e+00 -3.086175511e+00 2.88 -2.047402283e+00 -2.607240873e+00 -3.060814409e+00 2.90 -2.011980177e+00 -2.579360615e+00 -3.031374018e+00 2.92 -1.976587597e+00 -2.550348187e+00 -2.998133175e+00 2.94 -1.941296868e+00 -2.520335246e+00 -2.963387206e+00 2.96 -1.906173832e+00 -2.489444914e+00 -2.927297838e+00 2.98 -1.871278277e+00 -2.457792235e+00 -2.890016457e+00 3.00 -1.836664339e+00 -2.425484629e+00 -2.851684691e+00 3.02 -1.802380885e+00 -2.392622302e+00 -2.812434950e+00 3.04 -1.768471873e+00 -2.359298656e+00 -2.772390939e+00 3.06 -1.734976684e+00 -2.325600658e+00 -2.731668151e+00 3.08 -1.701930441e+00 -2.291609206e+00 -2.690374327e+00 3.10 -1.669364303e+00 -2.257399468e+00 -2.648609896e+00 3.12 -1.637305749e+00 -2.223041203e+00 -2.606468388e+00 3.14 -1.605778837e+00 -2.188599070e+00 -2.564036828e+00 3.16 -1.574849402e+00 -2.154132919e+00 -2.521396110e+00 3.18 -1.544981156e+00 -2.119698065e+00 -2.478621348e+00 3.20 -1.517209583e+00 -2.085345550e+00 -2.435782208e+00 3.22 -1.492789179e+00 -2.051122389e+00 -2.392943229e+00 3.24 -1.472271900e+00 -2.017071810e+00 -2.350164118e+00 3.26 -1.453702754e+00 -1.983233469e+00 -2.307500034e+00 3.28 -1.430080435e+00 -1.949643668e+00 -2.265001856e+00 3.30 -1.387776323e+00 -1.916335550e+00 -2.222716438e+00 3.32 -1.311821805e+00 -1.883339289e+00 -2.180686847e+00 3.34 -1.217721617e+00 -1.850683445e+00 -2.138952589e+00 3.36 -1.184792124e+00 -1.818454297e+00 -2.097549828e+00 3.38 -1.163189117e+00 -1.786940783e+00 -2.056511583e+00 3.40 -1.142293293e+00 -1.756654832e+00 -2.015867923e+00 3.42 -1.122088878e+00 -1.728276913e+00 -1.975646150e+00 3.44 -1.102559809e+00 -1.702526013e+00 -1.935870966e+00 3.46 -1.083706518e+00 -1.679906941e+00 -1.896564639e+00 3.48 -1.065673950e+00 -1.660304597e+00 -1.857747155e+00 3.50 -1.048811238e+00 -1.642442130e+00 -1.819436360e+00 3.52 -1.033484136e+00 -1.623438601e+00 -1.781648099e+00 3.54 -1.019493764e+00 -1.599917537e+00 -1.744396347e+00 3.56 -1.004786879e+00 -1.572634661e+00 -1.707693326e+00 3.58 -9.832141120e-01 -1.545402005e+00 -1.671549622e+00 3.60 -9.417841800e-01 -1.518710135e+00 -1.635974294e+00 3.62 -8.616476830e-01 -1.492556964e+00 -1.600974977e+00 3.64 -7.419865912e-01 -1.466939718e+00 -1.566557976e+00 3.66 -6.467497862e-01 -1.441854991e+00 -1.532728360e+00 3.68 -6.224900148e-01 -1.417298798e+00 -1.499490045e+00 3.70 -6.094804320e-01 -1.393266629e+00 -1.466845875e+00 3.72 -5.967026635e-01 -1.369753495e+00 -1.434797701e+00 3.74 -5.841544872e-01 -1.346753971e+00 -1.403346452e+00 3.76 -5.718335901e-01 -1.324262243e+00 -1.372492198e+00 3.78 -5.597375766e-01 -1.302272140e+00 -1.342234220e+00 3.80 -5.478639776e-01 -1.280777177e+00 -1.312571067e+00 3.82 -5.362102582e-01 -1.259770589e+00 -1.283500610e+00 3.84 -5.247738249e-01 -1.239245359e+00 -1.255020100e+00 3.86 -5.135398092e-01 -1.219185864e+00 -1.227118861e+00 3.88 -5.022587208e-01 -1.199414652e+00 -1.199645239e+00 3.90 -4.901532068e-01 -1.179380465e+00 -1.172127964e+00 3.92 -4.759299858e-01 -1.158100671e+00 -1.143730847e+00 3.94 -4.578422631e-01 -1.133971852e+00 -1.113070063e+00 3.96 -4.337581947e-01 -1.104246080e+00 -1.077696411e+00 3.98 -4.012518041e-01 -1.064000495e+00 -1.033077314e+00 4.00 -3.577601324e-01 -1.004546223e+00 -9.710367972e-01 4.02 -3.009172127e-01 -9.116159770e-01 -8.779991113e-01 4.04 -2.293359230e-01 -7.647076014e-01 -7.343787398e-01 4.06 -1.445252512e-01 -5.417478839e-01 -5.191032849e-01 4.08 -5.598348534e-02 -2.423701485e-01 -2.318885913e-01 4.10 -1.577352476e-23 -4.673620122e-23 -4.513295620e-23 4.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.14 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