# 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 = AlFe3 # 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 1.089934084e+03 nan nan 0.80 9.951444425e+02 nan nan 0.82 9.094934676e+02 nan nan 0.84 8.287250891e+02 nan nan 0.86 7.527011747e+02 9.039137701e+02 nan 0.88 6.821644832e+02 8.308825703e+02 1.025147892e+03 0.90 6.174144850e+02 7.628974145e+02 9.451145118e+02 0.92 5.584511643e+02 7.000089299e+02 8.722662743e+02 0.94 5.050795430e+02 6.421318890e+02 8.058700652e+02 0.96 4.569845958e+02 5.890727608e+02 7.452751502e+02 0.98 4.137842667e+02 5.405705008e+02 6.899035611e+02 1.00 3.750506884e+02 4.962842625e+02 6.391788984e+02 1.02 3.397272712e+02 4.544961753e+02 5.905414485e+02 1.04 3.065390847e+02 4.148170036e+02 5.434780207e+02 1.06 2.755698701e+02 3.776139002e+02 4.986427878e+02 1.08 2.469984919e+02 3.430731929e+02 4.564365904e+02 1.10 2.208703996e+02 3.112523451e+02 4.170744271e+02 1.12 1.971408783e+02 2.821182119e+02 3.806356789e+02 1.14 1.757066906e+02 2.555064054e+02 3.469984210e+02 1.16 1.564289627e+02 2.308210024e+02 3.153860196e+02 1.18 1.391495111e+02 2.080102083e+02 2.858289329e+02 1.20 1.237022906e+02 1.870826030e+02 2.584382894e+02 1.22 1.099212322e+02 1.679933649e+02 2.332350563e+02 1.24 9.764543819e+01 1.506621332e+02 2.101770913e+02 1.26 8.672245612e+01 1.349863224e+02 1.891796464e+02 1.28 7.701017678e+01 1.208508998e+02 1.701307099e+02 1.30 6.837776185e+01 1.081354586e+02 1.529023673e+02 1.32 6.070589970e+01 9.671922537e+01 1.373590889e+02 1.34 5.388660906e+01 8.648450762e+01 1.233636680e+02 1.36 4.782275357e+01 7.731897189e+01 1.107813704e+02 1.38 4.242738336e+01 6.911705488e+01 9.948273472e+01 1.40 3.762298200e+01 6.178073919e+01 8.934536266e+01 1.42 3.334067682e+01 5.521987168e+01 8.025496171e+01 1.44 2.951944965e+01 4.935216032e+01 7.210582151e+01 1.46 2.610537378e+01 4.410295282e+01 6.480091482e+01 1.48 2.305089226e+01 3.940487074e+01 5.825175128e+01 1.50 2.031414611e+01 3.519735621e+01 5.237804974e+01 1.52 1.785835666e+01 3.142617220e+01 4.710729341e+01 1.54 1.565126247e+01 2.804288490e+01 4.237421598e+01 1.56 1.366460974e+01 2.500434995e+01 3.812025623e+01 1.58 1.187369325e+01 2.227221486e+01 3.429300407e+01 1.60 1.025694481e+01 1.981244796e+01 3.084565793e+01 1.62 8.795564948e+00 1.759489789e+01 2.773650192e+01 1.64 7.473167409e+00 1.559288706e+01 2.492841207e+01 1.66 6.275346333e+00 1.378283961e+01 2.238839811e+01 1.68 5.189373257e+00 1.214394298e+01 2.008718094e+01 1.70 4.204014501e+00 1.065784249e+01 1.799880607e+01 1.72 3.309369346e+00 9.308365948e+00 1.610029116e+01 1.74 2.496723774e+00 8.081263723e+00 1.437130729e+01 1.76 1.758418433e+00 6.963934023e+00 1.279389094e+01 1.78 1.087729734e+00 5.945215706e+00 1.135218519e+01 1.80 4.787628674e-01 5.015230664e+00 1.003220737e+01 1.82 -7.364433525e-02 4.165243340e+00 8.821640951e+00 1.84 -5.740136229e-01 3.387535105e+00 7.709649641e+00 1.86 -1.026380132e+00 2.675291831e+00 6.686711110e+00 1.88 -1.434434254e+00 2.022503638e+00 5.744468854e+00 1.90 -1.801563711e+00 1.423875250e+00 4.875599897e+00 1.92 -2.130881003e+00 8.747461230e-01 4.073697007e+00 1.94 -2.425248744e+00 3.710190982e-01 3.333163618e+00 1.96 -2.687311329e+00 -9.090323962e-02 2.649120209e+00 1.98 -2.919522949e+00 -5.141753676e-01 2.017320840e+00 2.00 -3.124156776e+00 -9.015645383e-01 1.434071243e+00 2.02 -3.303304425e+00 -1.255535373e+00 8.961035130e-01 2.04 -3.458829354e+00 -1.578313644e+00 4.004821347e-01 2.06 -3.592329094e+00 -1.871918018e+00 -5.544177109e-02 2.08 -3.705658341e+00 -2.138221812e+00 -4.741217722e-01 2.10 -3.800473687e+00 -2.378991405e+00 -8.578731269e-01 2.12 -3.878288243e+00 -2.595892158e+00 -1.208882372e+00 2.14 -3.940524161e+00 -2.790490907e+00 -1.529214073e+00 2.16 -3.988490236e+00 -2.964266292e+00 -1.820817225e+00 2.18 -4.023321749e+00 -3.118620776e+00 -2.085531341e+00 2.20 -4.045918218e+00 -3.254871350e+00 -2.325092211e+00 2.22 -4.057456309e+00 -3.374259062e+00 -2.541137396e+00 2.24 -4.058995072e+00 -3.477953099e+00 -2.735211541e+00 2.26 -4.051556573e+00 -3.567054631e+00 -2.908772498e+00 2.28 -4.036254859e+00 -3.642600470e+00 -3.063197036e+00 2.30 -4.014227625e+00 -3.705566525e+00 -3.199784788e+00 2.32 -3.986459767e+00 -3.756871094e+00 -3.319760200e+00 2.34 -3.953420535e+00 -3.797377976e+00 -3.424270682e+00 2.36 -3.914427704e+00 -3.827899458e+00 -3.514378392e+00 2.38 -3.868103283e+00 -3.849205974e+00 -3.591067333e+00 2.40 -3.817195296e+00 -3.862059318e+00 -3.655329176e+00 2.42 -3.762523634e+00 -3.867224206e+00 -3.708070610e+00 2.44 -3.704554115e+00 -3.865451032e+00 -3.750139594e+00 2.46 -3.643717638e+00 -3.857425560e+00 -3.782333387e+00 2.48 -3.580412428e+00 -3.843660432e+00 -3.805401305e+00 2.50 -3.515006162e+00 -3.824301390e+00 -3.820047353e+00 2.52 -3.447837952e+00 -3.799055534e+00 -3.826932740e+00 2.54 -3.379220218e+00 -3.769002415e+00 -3.826678224e+00 2.56 -3.309440440e+00 -3.734804916e+00 -3.819866305e+00 2.58 -3.238762814e+00 -3.696864292e+00 -3.807043339e+00 2.60 -3.167429790e+00 -3.655555817e+00 -3.788721551e+00 2.62 -3.095663537e+00 -3.611230246e+00 -3.765380929e+00 2.64 -3.023667294e+00 -3.564215207e+00 -3.737471036e+00 2.66 -2.951626662e+00 -3.514816517e+00 -3.705412712e+00 2.68 -2.879710795e+00 -3.463319420e+00 -3.669599692e+00 2.70 -2.808073527e+00 -3.409989772e+00 -3.630400142e+00 2.72 -2.736854432e+00 -3.355075153e+00 -3.588158105e+00 2.74 -2.666179806e+00 -3.298805921e+00 -3.543196621e+00 2.76 -2.596163597e+00 -3.241396213e+00 -3.495833226e+00 2.78 -2.526908272e+00 -3.183044888e+00 -3.446393170e+00 2.80 -2.458505626e+00 -3.123936421e+00 -3.395208563e+00 2.82 -2.391037548e+00 -3.064241746e+00 -3.342602867e+00 2.84 -2.324576728e+00 -3.004119060e+00 -3.288851823e+00 2.86 -2.259187325e+00 -2.943714573e+00 -3.234122440e+00 2.88 -2.194925585e+00 -2.883163223e+00 -3.178410412e+00 2.90 -2.131840431e+00 -2.822589353e+00 -3.121467647e+00 2.92 -2.069973997e+00 -2.762107351e+00 -3.063468416e+00 2.94 -2.009362143e+00 -2.701822244e+00 -3.004963295e+00 2.96 -1.950034928e+00 -2.641830280e+00 -2.946094639e+00 2.98 -1.892017052e+00 -2.582219453e+00 -2.886993927e+00 3.00 -1.835328270e+00 -2.523070023e+00 -2.827782424e+00 3.02 -1.779983777e+00 -2.464454986e+00 -2.768571799e+00 3.04 -1.725994574e+00 -2.406440534e+00 -2.709464712e+00 3.06 -1.673367796e+00 -2.349086480e+00 -2.650555367e+00 3.08 -1.622107032e+00 -2.292446664e+00 -2.591930041e+00 3.10 -1.572212614e+00 -2.236569331e+00 -2.533667576e+00 3.12 -1.523681895e+00 -2.181497494e+00 -2.475839844e+00 3.14 -1.476509493e+00 -2.127269274e+00 -2.418512195e+00 3.16 -1.430635168e+00 -2.073918218e+00 -2.361743868e+00 3.18 -1.385552366e+00 -2.021473607e+00 -2.305588389e+00 3.20 -1.340168432e+00 -1.969960736e+00 -2.250093940e+00 3.22 -1.293052342e+00 -1.919401185e+00 -2.195303707e+00 3.24 -1.242658712e+00 -1.869813078e+00 -2.141256216e+00 3.26 -1.187540642e+00 -1.821211316e+00 -2.087985642e+00 3.28 -1.126771515e+00 -1.773607810e+00 -2.035522100e+00 3.30 -1.060949199e+00 -1.727011689e+00 -1.983891927e+00 3.32 -9.944834924e-01 -1.681429505e+00 -1.933117937e+00 3.34 -9.402845784e-01 -1.636863699e+00 -1.883219673e+00 3.36 -9.126826586e-01 -1.593230010e+00 -1.834213633e+00 3.38 -8.889862051e-01 -1.550184109e+00 -1.786113491e+00 3.40 -8.659936173e-01 -1.507160402e+00 -1.738930299e+00 3.42 -8.436912231e-01 -1.463487796e+00 -1.692672683e+00 3.44 -8.220651159e-01 -1.418527989e+00 -1.647347022e+00 3.46 -8.010869518e-01 -1.371846968e+00 -1.602957618e+00 3.48 -7.806125726e-01 -1.323431239e+00 -1.559506859e+00 3.50 -7.603340522e-01 -1.274001693e+00 -1.516995366e+00 3.52 -7.397752607e-01 -1.225620737e+00 -1.475422135e+00 3.54 -7.181721228e-01 -1.182909989e+00 -1.434784671e+00 3.56 -6.942236963e-01 -1.152081676e+00 -1.395079110e+00 3.58 -6.659715676e-01 -1.124446265e+00 -1.356300336e+00 3.60 -6.316406274e-01 -1.097542505e+00 -1.318442092e+00 3.62 -5.922658372e-01 -1.071359923e+00 -1.281497080e+00 3.64 -5.519123138e-01 -1.045887584e+00 -1.245457058e+00 3.66 -5.114304748e-01 -1.021114147e+00 -1.210312928e+00 3.68 -4.984644280e-01 -9.970279149e-01 -1.176054821e+00 3.70 -4.922746442e-01 -9.736168894e-01 -1.142672175e+00 3.72 -4.862294148e-01 -9.508688109e-01 -1.110153806e+00 3.74 -4.803254890e-01 -9.287712040e-01 -1.078487980e+00 3.76 -4.745596294e-01 -9.073114159e-01 -1.047662474e+00 3.78 -4.689286177e-01 -8.864766535e-01 -1.017664633e+00 3.80 -4.634292584e-01 -8.662540170e-01 -9.884814297e-01 3.82 -4.580583831e-01 -8.466305315e-01 -9.600995135e-01 3.84 -4.528128541e-01 -8.275931756e-01 -9.325052568e-01 3.86 -4.476794589e-01 -8.091201391e-01 -9.056718039e-01 3.88 -4.424489588e-01 -7.910243393e-01 -8.793272119e-01 3.90 -4.364600517e-01 -7.727581085e-01 -8.526680446e-01 3.92 -4.285861459e-01 -7.534174152e-01 -8.243891372e-01 3.94 -4.172583717e-01 -7.316909348e-01 -7.926943021e-01 3.96 -4.004831799e-01 -7.056286947e-01 -7.551690280e-01 3.98 -3.758621967e-01 -6.721396806e-01 -7.084573238e-01 4.00 -3.406499153e-01 -6.261932020e-01 -6.477505383e-01 4.02 -2.919593875e-01 -5.599189868e-01 -5.662941157e-01 4.04 -2.274130749e-01 -4.623861748e-01 -4.556243976e-01 4.06 -1.470309102e-01 -3.224189873e-01 -3.085883378e-01 4.08 -5.875839373e-02 -1.419853682e-01 -1.315825952e-01 4.10 -3.892345847e-24 -2.340745511e-23 -2.259650595e-23 4.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 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