# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Liang-A-Goodelman-D-C-Hodge-A-M-et-al--Fe-Ni-Cr-Co-Ti # implementation = 2023--Liang-A--Fe-Ni-Cr-Co-Ti--LAMMPS--ipr1 # composition = Cr2FeTi # 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 2024-03-01 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 nan nan 0.98 nan nan 1.00 nan nan 1.02 -3.038313538e+02 -3.038313538e+02 1.04 -2.864819259e+02 -2.864819259e+02 1.06 -2.705512384e+02 -2.705512384e+02 1.08 -2.560031770e+02 -2.560031770e+02 1.10 -2.428789780e+02 -2.428789780e+02 1.12 -2.310283212e+02 -2.310283212e+02 1.14 -2.199683415e+02 -2.199683415e+02 1.16 -2.092507254e+02 -2.092507254e+02 1.18 -1.987105801e+02 -1.987105801e+02 1.20 -1.883282044e+02 -1.883282044e+02 1.22 -1.783240488e+02 -1.783240488e+02 1.24 -1.691351791e+02 -1.691351791e+02 1.26 -1.609187665e+02 -1.609187665e+02 1.28 -1.534317651e+02 -1.534317651e+02 1.30 -1.464519701e+02 -1.464519701e+02 1.32 -1.399984619e+02 -1.399984619e+02 1.34 -1.341287079e+02 -1.341287079e+02 1.36 -1.287521389e+02 -1.287521389e+02 1.38 -1.236826924e+02 -1.236826924e+02 1.40 -1.187741885e+02 -1.187741885e+02 1.42 -1.139681200e+02 -1.139681200e+02 1.44 -1.092407273e+02 -1.092407273e+02 1.46 -1.045471715e+02 -1.045471715e+02 1.48 -9.981705300e+01 -9.981705300e+01 1.50 -9.497744399e+01 -9.497744399e+01 1.52 -8.997883390e+01 -8.997883390e+01 1.54 -8.482346247e+01 -8.482346247e+01 1.56 -7.956352452e+01 -7.956352452e+01 1.58 -7.430169043e+01 -7.430169043e+01 1.60 -6.917607885e+01 -6.917607885e+01 1.62 -6.428158979e+01 -6.428158979e+01 1.64 -5.961236119e+01 -5.961236119e+01 1.66 -5.511059075e+01 -5.511059075e+01 1.68 -5.072188697e+01 -5.072188697e+01 1.70 -4.642717504e+01 -4.642717504e+01 1.72 -4.223269962e+01 -4.223269962e+01 1.74 -3.814598408e+01 -3.814598408e+01 1.76 -3.420229469e+01 -3.420229469e+01 1.78 -3.045382001e+01 -3.045382001e+01 1.80 -2.695342189e+01 -2.695342189e+01 1.82 -2.374472318e+01 -2.374472318e+01 1.84 -2.083843262e+01 -2.083843262e+01 1.86 -1.820045710e+01 -1.820045710e+01 1.88 -1.577588151e+01 -1.577588151e+01 1.90 -1.351618322e+01 -1.351618322e+01 1.92 -1.140648081e+01 -1.140648081e+01 1.94 -9.564885896e+00 -9.564885896e+00 1.96 -7.967337905e+00 -7.967337905e+00 1.98 -6.556838432e+00 -6.556838432e+00 2.00 -5.293276153e+00 -5.293276153e+00 2.02 -4.194322527e+00 -4.194322527e+00 2.04 -3.421789950e+00 -3.421789950e+00 2.06 -2.924146914e+00 -2.924146914e+00 2.08 -2.639548224e+00 -2.639548224e+00 2.10 -2.515617354e+00 -2.515617354e+00 2.12 -2.510781731e+00 -2.510781731e+00 2.14 -2.592976526e+00 -2.592976526e+00 2.16 -2.735553897e+00 -2.735553897e+00 2.18 -2.914184834e+00 -2.914184834e+00 2.20 -3.105611311e+00 -3.105611311e+00 2.22 -3.290666164e+00 -3.290666164e+00 2.24 -3.457530653e+00 -3.457530653e+00 2.26 -3.599510682e+00 -3.599510682e+00 2.28 -3.713110449e+00 -3.713110449e+00 2.30 -3.799963137e+00 -3.799963137e+00 2.32 -3.867225229e+00 -3.867225229e+00 2.34 -3.920836438e+00 -3.920836438e+00 2.36 -3.965934956e+00 -3.965934956e+00 2.38 -4.006426246e+00 -4.006426246e+00 2.40 -4.044347871e+00 -4.044347871e+00 2.42 -4.079841660e+00 -4.079841660e+00 2.44 -4.111798853e+00 -4.111798853e+00 2.46 -4.139427465e+00 -4.139427465e+00 2.48 -4.162441849e+00 -4.162441849e+00 2.50 -4.180796151e+00 -4.180796151e+00 2.52 -4.193781638e+00 -4.193781638e+00 2.54 -4.200555886e+00 -4.200555886e+00 2.56 -4.201089187e+00 -4.201089187e+00 2.58 -4.195784332e+00 -4.195784332e+00 2.60 -4.185448768e+00 -4.185448768e+00 2.62 -4.170821479e+00 -4.170821479e+00 2.64 -4.152405680e+00 -4.152405680e+00 2.66 -4.130499009e+00 -4.130499009e+00 2.68 -4.105126903e+00 -4.105126903e+00 2.70 -4.076143431e+00 -4.076143431e+00 2.72 -4.043387394e+00 -4.043387394e+00 2.74 -4.006754518e+00 -4.006754518e+00 2.76 -3.966069539e+00 -3.966069539e+00 2.78 -3.921317593e+00 -3.921317593e+00 2.80 -3.872623241e+00 -3.872623241e+00 2.82 -3.820241771e+00 -3.820241771e+00 2.84 -3.764566869e+00 -3.764566869e+00 2.86 -3.705951024e+00 -3.705951024e+00 2.88 -3.644626253e+00 -3.644626253e+00 2.90 -3.580890587e+00 -3.580890587e+00 2.92 -3.515183754e+00 -3.515183754e+00 2.94 -3.447983631e+00 -3.447983631e+00 2.96 -3.379795680e+00 -3.379795680e+00 2.98 -3.311178754e+00 -3.311178754e+00 3.00 -3.242754820e+00 -3.242754820e+00 3.02 -3.175201585e+00 -3.175201585e+00 3.04 -3.109235237e+00 -3.109235237e+00 3.06 -3.045531190e+00 -3.045531190e+00 3.08 -2.984629898e+00 -2.984629898e+00 3.10 -2.926953334e+00 -2.926953334e+00 3.12 -2.872927890e+00 -2.872927890e+00 3.14 -2.822986434e+00 -2.822986434e+00 3.16 -2.777488573e+00 -2.777488573e+00 3.18 -2.733357244e+00 -2.733357244e+00 3.20 -2.682436862e+00 -2.682436862e+00 3.22 -2.616446867e+00 -2.616446867e+00 3.24 -2.527854659e+00 -2.527854659e+00 3.26 -2.410547308e+00 -2.410547308e+00 3.28 -2.260508113e+00 -2.260508113e+00 3.30 -2.076351088e+00 -2.076351088e+00 3.32 -1.859576255e+00 -1.859576255e+00 3.34 -1.615403645e+00 -1.615403645e+00 3.36 -1.552708568e+00 -1.552708568e+00 3.38 -1.492364432e+00 -1.492364432e+00 3.40 -1.432050556e+00 -1.432050556e+00 3.42 -1.371996510e+00 -1.371996510e+00 3.44 -1.312422083e+00 -1.312422083e+00 3.46 -1.253522604e+00 -1.253522604e+00 3.48 -1.195480330e+00 -1.195480330e+00 3.50 -1.138484124e+00 -1.138484124e+00 3.52 -1.082718141e+00 -1.082718141e+00 3.54 -1.028345203e+00 -1.028345203e+00 3.56 -9.755159353e-01 -9.755159353e-01 3.58 -9.243690950e-01 -9.243690950e-01 3.60 -8.750175334e-01 -8.750175334e-01 3.62 -8.275547850e-01 -8.275547850e-01 3.64 -7.820560744e-01 -7.820560744e-01 3.66 -7.385800304e-01 -7.385800304e-01 3.68 -6.971722115e-01 -6.971722115e-01 3.70 -6.578647814e-01 -6.578647814e-01 3.72 -6.206677738e-01 -6.206677738e-01 3.74 -5.855477504e-01 -5.855477504e-01 3.76 -5.524544251e-01 -5.524544251e-01 3.78 -5.213273539e-01 -5.213273539e-01 3.80 -4.920965998e-01 -4.920965998e-01 3.82 -4.646837104e-01 -4.646837104e-01 3.84 -4.390021515e-01 -4.390021515e-01 3.86 -4.149593202e-01 -4.149593202e-01 3.88 -3.924660527e-01 -3.924660527e-01 3.90 -3.714332743e-01 -3.714332743e-01 3.92 -3.517678423e-01 -3.517678423e-01 3.94 -3.333755574e-01 -3.333755574e-01 3.96 -3.161641604e-01 -3.161641604e-01 3.98 -3.000400622e-01 -3.000400622e-01 4.00 -2.849083078e-01 -2.849083078e-01 4.02 -2.706782369e-01 -2.706782369e-01 4.04 -2.572732272e-01 -2.572732272e-01 4.06 -2.446187547e-01 -2.446187547e-01 4.08 -2.326457225e-01 -2.326457225e-01 4.10 -2.212918962e-01 -2.212918962e-01 4.12 -2.104956536e-01 -2.104956536e-01 4.14 -2.001997644e-01 -2.001997644e-01 4.16 -1.903533261e-01 -1.903533261e-01 4.18 -1.809068386e-01 -1.809068386e-01 4.20 -1.718160354e-01 -1.718160354e-01 4.22 -1.630625360e-01 -1.630625360e-01 4.24 -1.546365122e-01 -1.546365122e-01 4.26 -1.465085675e-01 -1.465085675e-01 4.28 -1.386627983e-01 -1.386627983e-01 4.30 -1.310904509e-01 -1.310904509e-01 4.32 -1.237829222e-01 -1.237829222e-01 4.34 -1.167251456e-01 -1.167251456e-01 4.36 -1.098893216e-01 -1.098893216e-01 4.38 -1.032365580e-01 -1.032365580e-01 4.40 -9.672228285e-02 -9.672228285e-02 4.42 -9.030277909e-02 -9.030277909e-02 4.44 -8.394241865e-02 -8.394241865e-02 4.46 -7.762082640e-02 -7.762082640e-02 4.48 -7.133732489e-02 -7.133732489e-02 4.50 -6.508985828e-02 -6.508985828e-02 4.52 -5.887914226e-02 -5.887914226e-02 4.54 -5.281273544e-02 -5.281273544e-02 4.56 -4.746666791e-02 -4.746666791e-02 4.58 -4.352668789e-02 -4.352668789e-02 4.60 -4.159094641e-02 -4.159094641e-02 4.62 -4.207453019e-02 -4.207453019e-02 4.64 -4.512097122e-02 -4.512097122e-02 4.66 -5.054601659e-02 -5.054601659e-02 4.68 -5.783763150e-02 -5.783763150e-02 4.70 -6.622714442e-02 -6.622714442e-02 4.72 -7.482289166e-02 -7.482289166e-02 4.74 -8.276176196e-02 -8.276176196e-02 4.76 -8.935089611e-02 -8.935089611e-02 4.78 -9.415564897e-02 -9.415564897e-02 4.80 -9.702161681e-02 -9.702161681e-02 4.82 -9.803687451e-02 -9.803687451e-02 4.84 -9.745445996e-02 -9.745445996e-02 4.86 -9.560584111e-02 -9.560584111e-02 4.88 -9.282848317e-02 -9.282848317e-02 4.90 -8.941825840e-02 -8.941825840e-02 4.92 -8.560604637e-02 -8.560604637e-02 4.94 -8.155436908e-02 -8.155436908e-02 4.96 -7.736559281e-02 -7.736559281e-02 4.98 -7.309607008e-02 -7.309607008e-02 5.00 -6.877122094e-02 -6.877122094e-02 5.02 -6.440246379e-02 -6.440246379e-02 5.04 -6.001027751e-02 -6.001027751e-02 5.06 -5.562805195e-02 -5.562805195e-02 5.08 -5.129160498e-02 -5.129160498e-02 5.10 -4.703245591e-02 -4.703245591e-02 5.12 -4.287786934e-02 -4.287786934e-02 5.14 -3.885108453e-02 -3.885108453e-02 5.16 -3.497152901e-02 -3.497152901e-02 5.18 -3.125524091e-02 -3.125524091e-02 5.20 -2.771522062e-02 -2.771522062e-02 5.22 -2.435964172e-02 -2.435964172e-02 5.24 -2.119125543e-02 -2.119125543e-02 5.26 -1.821385874e-02 -1.821385874e-02 5.28 -1.543257570e-02 -1.543257570e-02 5.30 -1.285371356e-02 -1.285371356e-02 5.32 -1.048411918e-02 -1.048411918e-02 5.34 -8.330843053e-03 -8.330843053e-03 5.36 -6.400549086e-03 -6.400549086e-03 5.38 -4.698840726e-03 -4.698840726e-03 5.40 -3.229281589e-03 -3.229281589e-03 5.42 -1.992467474e-03 -1.992467474e-03 5.44 -9.848445906e-04 -9.848445906e-04 5.46 -1.976339853e-04 -1.976339853e-04 5.48 3.837949912e-04 3.837949912e-04 5.50 7.803363063e-04 7.803363063e-04 5.52 1.018551271e-03 1.018551271e-03 5.54 1.126581713e-03 1.126581713e-03 5.56 1.130618682e-03 1.130618682e-03 5.58 1.056583411e-03 1.056583411e-03 5.60 9.295766333e-04 9.295766333e-04 5.62 7.729165855e-04 7.729165855e-04 5.64 6.067249921e-04 6.067249921e-04 5.66 4.473574725e-04 4.473574725e-04 5.68 3.066022464e-04 3.066022464e-04 5.70 1.918312060e-04 1.918312060e-04 5.72 1.061493777e-04 1.061493777e-04 5.74 4.897029566e-05 4.897029566e-05 5.76 1.655691434e-05 1.655691434e-05 5.78 2.833843054e-06 2.833843054e-06 5.80 1.622262932e-09 1.599935346e-09 5.82 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00