# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Aslam-I-Baskes-M-I-Dickel-D-E-et-al--Fe-Mn-Si-C # implementation = 2019--Aslam-I--Fe-Mn-Si-C--LAMMPS--ipr1 # composition = CMn # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan 3.154216521e+02 3.154216521e+02 nan nan 0.80 nan nan nan nan 2.929223471e+02 2.929223471e+02 nan nan 0.82 nan nan nan nan 2.722809751e+02 2.722809751e+02 nan nan 0.84 nan nan nan nan 2.533193700e+02 2.533193700e+02 nan nan 0.86 nan nan nan nan 2.358784158e+02 2.358784158e+02 nan nan 0.88 nan nan nan nan 2.198160079e+02 2.198160079e+02 nan nan 0.90 2.537888091e+02 2.537888091e+02 nan nan 2.050051784e+02 2.050051784e+02 nan nan 0.92 2.358114602e+02 2.358114602e+02 nan nan 1.913323753e+02 1.913323753e+02 nan nan 0.94 2.192794561e+02 2.192794561e+02 nan nan 1.786959110e+02 1.786959110e+02 nan nan 0.96 2.040589582e+02 2.040589582e+02 nan nan 1.670044844e+02 1.670044844e+02 nan nan 0.98 1.900303095e+02 1.900303095e+02 3.945123347e+02 3.945123347e+02 1.561751986e+02 1.561751986e+02 nan nan 1.00 1.770863298e+02 1.770863298e+02 3.672657662e+02 3.672657662e+02 1.461333179e+02 1.461333179e+02 3.977070816e+02 3.977070816e+02 1.02 1.651308432e+02 1.651308432e+02 3.421359862e+02 3.421359862e+02 1.368118883e+02 1.368118883e+02 3.711822798e+02 3.711822798e+02 1.04 1.540773995e+02 1.540773995e+02 3.189349595e+02 3.189349595e+02 1.281507829e+02 1.281507829e+02 3.466321118e+02 3.466321118e+02 1.06 1.438481627e+02 1.438481627e+02 2.974940603e+02 2.974940603e+02 1.200958730e+02 1.200958730e+02 3.238884270e+02 3.238884270e+02 1.08 1.343729418e+02 1.343729418e+02 2.776615664e+02 2.776615664e+02 1.125983163e+02 1.125983163e+02 3.027992941e+02 3.027992941e+02 1.10 1.255883255e+02 1.255883255e+02 2.593006173e+02 2.593006173e+02 1.056139394e+02 1.056139394e+02 2.832273262e+02 2.832273262e+02 1.12 1.174362737e+02 1.174362737e+02 2.422875635e+02 2.422875635e+02 9.910270560e+01 9.910270560e+01 2.650481938e+02 2.650481938e+02 1.14 1.098635826e+02 1.098635826e+02 2.265105248e+02 2.265105248e+02 9.302825247e+01 9.302825247e+01 2.481493027e+02 2.481493027e+02 1.16 1.028223379e+02 1.028223379e+02 2.118676556e+02 2.118676556e+02 8.735748930e+01 8.735748930e+01 2.324285569e+02 2.324285569e+02 1.18 9.626935677e+01 9.626935677e+01 1.981777916e+02 1.981777916e+02 8.206024674e+01 8.206024674e+01 2.177931927e+02 2.177931927e+02 1.20 9.016563741e+01 9.016563741e+01 1.852868977e+02 1.852868977e+02 7.710897044e+01 7.710897044e+01 2.041588064e+02 2.041588064e+02 1.22 8.447588059e+01 8.447588059e+01 1.731365663e+02 1.731365663e+02 7.247845206e+01 7.247845206e+01 1.914484747e+02 1.914484747e+02 1.24 7.916807427e+01 7.916807427e+01 1.616854344e+02 1.616854344e+02 6.814559348e+01 6.814559348e+01 1.795919992e+02 1.795919992e+02 1.26 7.421313112e+01 7.421313112e+01 1.509024947e+02 1.509024947e+02 6.408919866e+01 6.408919866e+01 1.685252370e+02 1.685252370e+02 1.28 6.958457166e+01 6.958457166e+01 1.407623741e+02 1.407623741e+02 6.028978976e+01 6.028978976e+01 1.581894906e+02 1.581894906e+02 1.30 6.525824744e+01 6.525824744e+01 1.312422292e+02 1.312422292e+02 5.672944454e+01 5.672944454e+01 1.485181367e+02 1.485181367e+02 1.32 6.121209769e+01 6.121209769e+01 1.223198132e+02 1.223198132e+02 5.339165158e+01 5.339165158e+01 1.393891354e+02 1.393891354e+02 1.34 5.742593556e+01 5.742593556e+01 1.139723750e+02 1.139723750e+02 5.026118165e+01 5.026118165e+01 1.307499218e+02 1.307499218e+02 1.36 5.388125994e+01 5.388125994e+01 1.061759150e+02 1.061759150e+02 4.732397286e+01 4.732397286e+01 1.225701663e+02 1.225701663e+02 1.38 5.056108905e+01 5.056108905e+01 9.890475969e+01 9.890475969e+01 4.456702778e+01 4.456702778e+01 1.148271474e+02 1.148271474e+02 1.40 4.752321713e+01 4.752321713e+01 9.223020000e+01 9.223020000e+01 4.202725722e+01 4.202725722e+01 1.076008040e+02 1.076008040e+02 1.42 4.644120489e+01 4.644120489e+01 8.837564975e+01 8.837564975e+01 4.081881122e+01 4.081881122e+01 1.031265686e+02 1.031265686e+02 1.44 4.676889103e+01 4.676889103e+01 8.660309733e+01 8.660309733e+01 4.057608949e+01 4.057608949e+01 1.006801669e+02 1.006801669e+02 1.46 4.734880066e+01 4.734880066e+01 8.535809870e+01 8.535809870e+01 4.052601514e+01 4.052601514e+01 9.872139753e+01 9.872139753e+01 1.48 4.754254312e+01 4.754254312e+01 8.377740290e+01 8.377740290e+01 4.024163367e+01 4.024163367e+01 9.640089572e+01 9.640089572e+01 1.50 4.705231115e+01 4.705231115e+01 8.145134007e+01 8.145134007e+01 3.952311227e+01 3.952311227e+01 9.332192018e+01 9.332192018e+01 1.52 4.579625772e+01 4.579625772e+01 7.825799595e+01 7.825799595e+01 3.831465668e+01 3.831465668e+01 8.937392659e+01 8.937392659e+01 1.54 4.382133725e+01 4.382133725e+01 7.424728463e+01 7.424728463e+01 3.664640407e+01 3.664640407e+01 8.461656385e+01 8.461656385e+01 1.56 4.124377362e+01 4.124377362e+01 6.956180261e+01 6.956180261e+01 3.459473323e+01 3.459473323e+01 7.920067600e+01 7.920067600e+01 1.58 3.820954998e+01 3.820954998e+01 6.438432703e+01 6.438432703e+01 3.225592249e+01 3.225592249e+01 7.331579575e+01 7.331579575e+01 1.60 3.486924881e+01 3.486924881e+01 5.890440082e+01 5.890440082e+01 2.972937411e+01 2.972937411e+01 6.715678414e+01 6.715678414e+01 1.62 3.136300718e+01 3.136300718e+01 5.329836243e+01 5.329836243e+01 2.710758221e+01 2.710758221e+01 6.090396080e+01 6.090396080e+01 1.64 2.781243164e+01 2.781243164e+01 4.771861885e+01 4.771861885e+01 2.447074017e+01 2.447074017e+01 5.471250643e+01 5.471250643e+01 1.66 2.431718755e+01 2.431718755e+01 4.228912802e+01 4.228912802e+01 2.188446440e+01 2.188446440e+01 4.870808335e+01 4.870808335e+01 1.68 2.095458773e+01 2.095458773e+01 3.710485345e+01 3.710485345e+01 1.939951761e+01 1.939951761e+01 4.298643688e+01 4.298643688e+01 1.70 1.778100887e+01 1.778100887e+01 3.223363597e+01 3.223363597e+01 1.705275062e+01 1.705275062e+01 3.761541286e+01 3.761541286e+01 1.72 1.483431078e+01 1.483431078e+01 2.771938867e+01 2.771938867e+01 1.486871277e+01 1.486871277e+01 3.263829158e+01 3.263829158e+01 1.74 1.213669444e+01 1.213669444e+01 2.358586677e+01 2.358586677e+01 1.286155494e+01 1.286155494e+01 2.807768623e+01 2.807768623e+01 1.76 9.697641980e+00 9.697641980e+00 1.984053972e+01 1.984053972e+01 1.103698718e+01 1.103698718e+01 2.393953135e+01 2.393953135e+01 1.78 7.516704870e+00 7.516704870e+00 1.647825712e+01 1.647825712e+01 9.394135346e+00 9.394135346e+00 2.021685170e+01 2.021685170e+01 1.80 5.586012930e+00 5.586012930e+00 1.348454036e+01 1.348454036e+01 7.927211638e+00 7.927211638e+00 1.689314279e+01 1.689314279e+01 1.82 3.892444691e+00 3.892444691e+00 1.083842274e+01 1.083842274e+01 6.626959453e+00 6.626959453e+00 1.394528587e+01 1.394528587e+01 1.84 2.419438730e+00 2.419438730e+00 8.514812008e+00 8.514812008e+00 5.481859012e+00 5.481859012e+00 1.134597637e+01 1.134597637e+01 1.86 1.148460816e+00 1.148460816e+00 6.486396235e+00 6.486396235e+00 4.479103604e+00 4.479103604e+00 9.065682345e+00 9.065682345e+00 1.88 6.015834476e-02 6.015834476e-02 4.725135519e+00 4.725135519e+00 3.605367458e+00 3.605367458e+00 7.074177836e+00 7.074177836e+00 1.90 -8.647724208e-01 -8.647724208e-01 3.203373940e+00 3.203373940e+00 2.847382235e+00 2.847382235e+00 5.341687393e+00 5.341687393e+00 1.92 -1.644956534e+00 -1.644956534e+00 1.894625016e+00 1.894625016e+00 2.192355332e+00 2.192355332e+00 3.839709514e+00 3.839709514e+00 1.94 -2.297904536e+00 -2.297904536e+00 7.740570346e-01 7.740570346e-01 1.628258942e+00 1.628258942e+00 2.541578212e+00 2.541578212e+00 1.96 -2.839735656e+00 -2.839735656e+00 -1.811862599e-01 -1.811862599e-01 1.144013179e+00 1.144013179e+00 1.422810376e+00 1.422810376e+00 1.98 -3.285026755e+00 -3.285026755e+00 -9.917959726e-01 -9.917959726e-01 7.295854520e-01 7.295854520e-01 4.612841951e-01 4.612841951e-01 2.00 -3.646757247e+00 -3.646757247e+00 -1.676234192e+00 -1.676234192e+00 3.760259191e-01 3.760259191e-01 -3.627109692e-01 -3.627109692e-01 2.02 -3.936324823e+00 -3.936324823e+00 -2.250763586e+00 -2.250763586e+00 7.545581954e-02 7.545581954e-02 -1.066519057e+00 -1.066519057e+00 2.04 -4.163612210e+00 -4.163612210e+00 -2.729544244e+00 -2.729544244e+00 -1.789781688e-01 -1.789781688e-01 -1.665229371e+00 -1.665229371e+00 2.06 -4.337087796e+00 -4.337087796e+00 -3.124774906e+00 -3.124774906e+00 -3.931720845e-01 -3.931720845e-01 -2.171832958e+00 -2.171832958e+00 2.08 -4.463940889e+00 -4.463940889e+00 -3.446879712e+00 -3.446879712e+00 -5.721558807e-01 -5.721558807e-01 -2.597424120e+00 -2.597424120e+00 2.10 -4.550370070e+00 -4.550370070e+00 -3.704898481e+00 -3.704898481e+00 -7.202866435e-01 -7.202866435e-01 -2.951604836e+00 -2.951604836e+00 2.12 -4.601855263e+00 -4.601855263e+00 -3.906854728e+00 -3.906854728e+00 -8.414309197e-01 -8.414309197e-01 -3.242866507e+00 -3.242866507e+00 2.14 -4.623250856e+00 -4.623250856e+00 -4.059884606e+00 -4.059884606e+00 -9.390277177e-01 -9.390277177e-01 -3.478745117e+00 -3.478745117e+00 2.16 -4.618852770e+00 -4.618852770e+00 -4.170330667e+00 -4.170330667e+00 -1.016134128e+00 -1.016134128e+00 -3.665953824e+00 -3.665953824e+00 2.18 -4.592458409e+00 -4.592458409e+00 -4.243825747e+00 -4.243825747e+00 -1.075466192e+00 -1.075466192e+00 -3.810476511e+00 -3.810476511e+00 2.20 -4.547420452e+00 -4.547420452e+00 -4.285368277e+00 -4.285368277e+00 -1.119435679e+00 -1.119435679e+00 -3.917644306e+00 -3.917644306e+00 2.22 -4.486694966e+00 -4.486694966e+00 -4.299389709e+00 -4.299389709e+00 -1.150183107e+00 -1.150183107e+00 -3.992204101e+00 -3.992204101e+00 2.24 -4.412884431e+00 -4.412884431e+00 -4.289814860e+00 -4.289814860e+00 -1.169607430e+00 -1.169607430e+00 -4.038379906e+00 -4.038379906e+00 2.26 -4.328276327e+00 -4.328276327e+00 -4.260116096e+00 -4.260116096e+00 -1.179392861e+00 -1.179392861e+00 -4.059927974e+00 -4.059927974e+00 2.28 -4.234877605e+00 -4.234877605e+00 -4.213359139e+00 -4.213359139e+00 -1.181033080e+00 -1.181033080e+00 -4.060186125e+00 -4.060186125e+00 2.30 -4.134445521e+00 -4.134445521e+00 -4.152238017e+00 -4.152238017e+00 -1.175853236e+00 -1.175853236e+00 -4.042117969e+00 -4.042117969e+00 2.32 -4.028515272e+00 -4.028515272e+00 -4.079125166e+00 -4.079125166e+00 -1.165030099e+00 -1.165030099e+00 -4.008352586e+00 -4.008352586e+00 2.34 -3.918424638e+00 -3.918424638e+00 -3.996109791e+00 -3.996109791e+00 -1.149610679e+00 -1.149610679e+00 -3.961220023e+00 -3.961220023e+00 2.36 -3.805336058e+00 -3.805336058e+00 -3.905028439e+00 -3.905028439e+00 -1.130529781e+00 -1.130529781e+00 -3.902783140e+00 -3.902783140e+00 2.38 -3.690256355e+00 -3.690256355e+00 -3.807492405e+00 -3.807492405e+00 -1.108627009e+00 -1.108627009e+00 -3.834866147e+00 -3.834866147e+00 2.40 -3.574053093e+00 -3.574053093e+00 -3.704910561e+00 -3.704910561e+00 -1.084663099e+00 -1.084663099e+00 -3.759078471e+00 -3.759078471e+00 2.42 -3.457410423e+00 -3.457410423e+00 -3.598431467e+00 -3.598431467e+00 -1.059298470e+00 -1.059298470e+00 -3.676757797e+00 -3.676757797e+00 2.44 -3.340835587e+00 -3.340835587e+00 -3.488952951e+00 -3.488952951e+00 -1.033109841e+00 -1.033109841e+00 -3.588980498e+00 -3.588980498e+00 2.46 -3.224770021e+00 -3.224770021e+00 -3.377271114e+00 -3.377271114e+00 -1.006684216e+00 -1.006684216e+00 -3.496711409e+00 -3.496711409e+00 2.48 -3.109602479e+00 -3.109602479e+00 -3.264098646e+00 -3.264098646e+00 -9.806620247e-01 -9.806620247e-01 -3.400822832e+00 -3.400822832e+00 2.50 -2.995673418e+00 -2.995673418e+00 -3.150071444e+00 -3.150071444e+00 -9.558042683e-01 -9.558042683e-01 -3.302101795e+00 -3.302101795e+00 2.52 -2.883279076e+00 -2.883279076e+00 -3.035754776e+00 -3.035754776e+00 -9.331283279e-01 -9.331283279e-01 -3.201256772e+00 -3.201256772e+00 2.54 -2.772675266e+00 -2.772675266e+00 -2.921649032e+00 -2.921649032e+00 -9.142304313e-01 -9.142304313e-01 -3.098921236e+00 -3.098921236e+00 2.56 -2.664080902e+00 -2.664080902e+00 -2.808195067e+00 -2.808195067e+00 -9.022615029e-01 -9.022615029e-01 -2.995656812e+00 -2.995656812e+00 2.58 -2.557681265e+00 -2.557681265e+00 -2.695779180e+00 -2.695779180e+00 -9.066809964e-01 -9.066809964e-01 -2.891965128e+00 -2.891965128e+00 2.60 -2.453631050e+00 -2.453631050e+00 -2.584737752e+00 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