# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2009--Kim-H-K-Jung-W-S-Lee-B-J--Fe-Ti-C # implementation = 2009--Kim-H-K--Fe-Ti-C--LAMMPS--ipr2 # composition = CFeTi2 # 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 L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 nan nan 0.88 nan nan 0.90 nan nan 0.92 nan nan 0.94 nan nan 0.96 3.361759918e+02 3.361759918e+02 0.98 3.145370325e+02 3.145370325e+02 1.00 2.942640732e+02 2.942640732e+02 1.02 2.752662941e+02 2.752662941e+02 1.04 2.574591605e+02 2.574591605e+02 1.06 2.407640374e+02 2.407640374e+02 1.08 2.251078153e+02 2.251078153e+02 1.10 2.104225489e+02 2.104225489e+02 1.12 1.966451087e+02 1.966451087e+02 1.14 1.837168472e+02 1.837168472e+02 1.16 1.715832808e+02 1.715832808e+02 1.18 1.601937863e+02 1.601937863e+02 1.20 1.495013156e+02 1.495013156e+02 1.22 1.394621257e+02 1.394621257e+02 1.24 1.300355262e+02 1.300355262e+02 1.26 1.211836444e+02 1.211836444e+02 1.28 1.128712054e+02 1.128712054e+02 1.30 1.050653302e+02 1.050653302e+02 1.32 9.773534761e+01 9.773534761e+01 1.34 9.085262276e+01 9.085262276e+01 1.36 8.439039852e+01 8.439039852e+01 1.38 7.832365081e+01 7.832365081e+01 1.40 7.262895610e+01 7.262895610e+01 1.42 6.728437051e+01 6.728437051e+01 1.44 6.226931953e+01 6.226931953e+01 1.46 5.756449740e+01 5.756449740e+01 1.48 5.315177546e+01 5.315177546e+01 1.50 4.901411858e+01 4.901411858e+01 1.52 4.513550884e+01 4.513550884e+01 1.54 4.150087601e+01 4.150087601e+01 1.56 3.809603385e+01 3.809603385e+01 1.58 3.490762183e+01 3.490762183e+01 1.60 3.192305174e+01 3.192305174e+01 1.62 2.913045863e+01 2.913045863e+01 1.64 2.651865562e+01 2.651865562e+01 1.66 2.407709227e+01 2.407709227e+01 1.68 2.179581605e+01 2.179581605e+01 1.70 1.966543675e+01 1.966543675e+01 1.72 1.767709335e+01 1.767709335e+01 1.74 1.582242328e+01 1.582242328e+01 1.76 1.409353375e+01 1.409353375e+01 1.78 1.248297502e+01 1.248297502e+01 1.80 1.098371533e+01 1.098371533e+01 1.82 9.589117529e+00 9.589117529e+00 1.84 8.292917077e+00 8.292917077e+00 1.86 7.089201399e+00 7.089201399e+00 1.88 5.972390478e+00 5.972390478e+00 1.90 4.937218583e+00 4.937218583e+00 1.92 3.978717062e+00 3.978717062e+00 1.94 3.092198091e+00 3.092198091e+00 1.96 2.273239354e+00 2.273239354e+00 1.98 1.517669564e+00 1.517669564e+00 2.00 8.215547863e-01 8.215547863e-01 2.02 1.811855194e-01 1.811855194e-01 2.04 -4.069355428e-01 -4.069355428e-01 2.06 -9.461050763e-01 -9.461050763e-01 2.08 -1.439430070e+00 -1.439430070e+00 2.10 -1.889838185e+00 -1.889838185e+00 2.12 -2.300087557e+00 -2.300087557e+00 2.14 -2.672776077e+00 -2.672776077e+00 2.16 -3.010350185e+00 -3.010350185e+00 2.18 -3.315113184e+00 -3.315113184e+00 2.20 -3.589233112e+00 -3.589233112e+00 2.22 -3.834750204e+00 -3.834750204e+00 2.24 -4.053583951e+00 -4.053583951e+00 2.26 -4.247539779e+00 -4.247539779e+00 2.28 -4.418315381e+00 -4.418315381e+00 2.30 -4.567506698e+00 -4.567506698e+00 2.32 -4.696613596e+00 -4.696613596e+00 2.34 -4.807045221e+00 -4.807045221e+00 2.36 -4.900125089e+00 -4.900125089e+00 2.38 -4.977095880e+00 -4.977095880e+00 2.40 -5.039123990e+00 -5.039123990e+00 2.42 -5.087303837e+00 -5.087303837e+00 2.44 -5.122661928e+00 -5.122661928e+00 2.46 -5.146160719e+00 -5.146160719e+00 2.48 -5.158702253e+00 -5.158702253e+00 2.50 -5.161131617e+00 -5.161131617e+00 2.52 -5.154240205e+00 -5.154240205e+00 2.54 -5.138768810e+00 -5.138768810e+00 2.56 -5.115410545e+00 -5.115410545e+00 2.58 -5.084813619e+00 -5.084813619e+00 2.60 -5.047583951e+00 -5.047583951e+00 2.62 -5.004287657e+00 -5.004287657e+00 2.64 -4.955453405e+00 -4.955453405e+00 2.66 -4.901574637e+00 -4.901574637e+00 2.68 -4.843111686e+00 -4.843111686e+00 2.70 -4.780493778e+00 -4.780493778e+00 2.72 -4.714120936e+00 -4.714120936e+00 2.74 -4.644365779e+00 -4.644365779e+00 2.76 -4.571575241e+00 -4.571575241e+00 2.78 -4.496072198e+00 -4.496072198e+00 2.80 -4.418157018e+00 -4.418157018e+00 2.82 -4.338109036e+00 -4.338109036e+00 2.84 -4.256187959e+00 -4.256187959e+00 2.86 -4.172635204e+00 -4.172635204e+00 2.88 -4.087675176e+00 -4.087675176e+00 2.90 -4.001516487e+00 -4.001516487e+00 2.92 -3.914353119e+00 -3.914353119e+00 2.94 -3.826365538e+00 -3.826365538e+00 2.96 -3.737721749e+00 -3.737721749e+00 2.98 -3.648578318e+00 -3.648578318e+00 3.00 -3.559081332e+00 -3.559081332e+00 3.02 -3.469367327e+00 -3.469367327e+00 3.04 -3.379564162e+00 -3.379564162e+00 3.06 -3.289791853e+00 -3.289791853e+00 3.08 -3.200163360e+00 -3.200163360e+00 3.10 -3.110785338e+00 -3.110785338e+00 3.12 -3.021758828e+00 -3.021758828e+00 3.14 -2.933179911e+00 -2.933179911e+00 3.16 -2.845140314e+00 -2.845140314e+00 3.18 -2.757727962e+00 -2.757727962e+00 3.20 -2.671027480e+00 -2.671027480e+00 3.22 -2.585120651e+00 -2.585120651e+00 3.24 -2.500086808e+00 -2.500086808e+00 3.26 -2.416003185e+00 -2.416003185e+00 3.28 -2.332945203e+00 -2.332945203e+00 3.30 -2.250986714e+00 -2.250986714e+00 3.32 -2.170200181e+00 -2.170200181e+00 3.34 -2.090656810e+00 -2.090656810e+00 3.36 -2.012426623e+00 -2.012426623e+00 3.38 -1.935578481e+00 -1.935578481e+00 3.40 -1.860180042e+00 -1.860180042e+00 3.42 -1.786297650e+00 -1.786297650e+00 3.44 -1.713996163e+00 -1.713996163e+00 3.46 -1.643338675e+00 -1.643338675e+00 3.48 -1.574386145e+00 -1.574386145e+00 3.50 -1.507196906e+00 -1.507196906e+00 3.52 -1.441826026e+00 -1.441826026e+00 3.54 -1.378324522e+00 -1.378324522e+00 3.56 -1.316738417e+00 -1.316738417e+00 3.58 -1.257107657e+00 -1.257107657e+00 3.60 -1.199464915e+00 -1.199464915e+00 3.62 -1.143834360e+00 -1.143834360e+00 3.64 -1.090230470e+00 -1.090230470e+00 3.66 -1.038657009e+00 -1.038657009e+00 3.68 -9.891062825e-01 -9.891062825e-01 3.70 -9.415588049e-01 -9.415588049e-01 3.72 -8.959834380e-01 -8.959834380e-01 3.74 -8.523380566e-01 -8.523380566e-01 3.76 -8.105707079e-01 -8.105707079e-01 3.78 -7.706211803e-01 -7.706211803e-01 3.80 -7.324228487e-01 -7.324228487e-01 3.82 -6.959046357e-01 -6.959046357e-01 3.84 -6.609929255e-01 -6.609929255e-01 3.86 -6.276132946e-01 -6.276132946e-01 3.88 -5.956919598e-01 -5.956919598e-01 3.90 -5.651568938e-01 -5.651568938e-01 3.92 -5.359386038e-01 -5.359386038e-01 3.94 -5.079706081e-01 -5.079706081e-01 3.96 -4.811896647e-01 -4.811896647e-01 3.98 -4.555358224e-01 -4.555358224e-01 4.00 -4.309523595e-01 -4.309523595e-01 4.02 -4.073856667e-01 -4.073856667e-01 4.04 -3.847851142e-01 -3.847851142e-01 4.06 -3.631029290e-01 -3.631029290e-01 4.08 -3.423227605e-01 -3.423227605e-01 4.10 -3.251098402e-01 -3.251098402e-01 4.12 -3.276946803e-01 -3.276946803e-01 4.14 -3.701791612e-01 -3.701791612e-01 4.16 -3.976196335e-01 -3.976196335e-01 4.18 -3.810857082e-01 -3.810857082e-01 4.20 -3.650399234e-01 -3.650399234e-01 4.22 -3.494695100e-01 -3.494695100e-01 4.24 -3.343620696e-01 -3.343620696e-01 4.26 -3.197055762e-01 -3.197055762e-01 4.28 -3.054883778e-01 -3.054883778e-01 4.30 -2.916991962e-01 -2.916991962e-01 4.32 -2.783271265e-01 -2.783271265e-01 4.34 -2.653616355e-01 -2.653616355e-01 4.36 -2.527925588e-01 -2.527925588e-01 4.38 -2.406100971e-01 -2.406100971e-01 4.40 -2.288048110e-01 -2.288048110e-01 4.42 -2.173676147e-01 -2.173676147e-01 4.44 -2.062897684e-01 -2.062897684e-01 4.46 -1.955628687e-01 -1.955628687e-01 4.48 -1.851788383e-01 -1.851788383e-01 4.50 -1.751299134e-01 -1.751299134e-01 4.52 -1.654086298e-01 -1.654086298e-01 4.54 -1.560078071e-01 -1.560078071e-01 4.56 -1.469205314e-01 -1.469205314e-01 4.58 -1.381401366e-01 -1.381401366e-01 4.60 -1.296601834e-01 -1.296601834e-01 4.62 -1.214744374e-01 -1.214744374e-01 4.64 -1.135768460e-01 -1.135768460e-01 4.66 -1.059615136e-01 -1.059615136e-01 4.68 -9.862267637e-02 -9.862267637e-02 4.70 -9.155467656e-02 -9.155467656e-02 4.72 -8.555950657e-02 -8.555950657e-02 4.74 -9.058902616e-02 -9.058902616e-02 4.76 -1.229625676e-01 -1.229625676e-01 4.78 -1.403832067e-01 -1.403832067e-01 4.80 -4.036093296e-22 -4.035711036e-22 4.82 0.000000000e+00 0.000000000e+00 4.84 0.000000000e+00 0.000000000e+00 4.86 0.000000000e+00 0.000000000e+00 4.88 0.000000000e+00 0.000000000e+00 4.90 0.000000000e+00 0.000000000e+00 4.92 0.000000000e+00 0.000000000e+00 4.94 0.000000000e+00 0.000000000e+00 4.96 0.000000000e+00 0.000000000e+00 4.98 0.000000000e+00 0.000000000e+00 5.00 0.000000000e+00 0.000000000e+00 5.02 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 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