# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2010--Kim-H-K-Jung-W-S-Lee-B-J--Fe-Nb-C # implementation = 2010--Kim-H-K--Fe-Nb-C--LAMMPS--ipr1 # composition = CFe2Nb # 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 5.179336717e+02 5.179336717e+02 0.94 4.824125716e+02 4.824125716e+02 0.96 4.491662296e+02 4.491662296e+02 0.98 4.180561053e+02 4.180561053e+02 1.00 3.889517190e+02 3.889517190e+02 1.02 3.617301971e+02 3.617301971e+02 1.04 3.362758439e+02 3.362758439e+02 1.06 3.124797383e+02 3.124797383e+02 1.08 2.902393534e+02 2.902393534e+02 1.10 2.694581970e+02 2.694581970e+02 1.12 2.500454732e+02 2.500454732e+02 1.14 2.319157615e+02 2.319157615e+02 1.16 2.149887145e+02 2.149887145e+02 1.18 1.991887718e+02 1.991887718e+02 1.20 1.844448894e+02 1.844448894e+02 1.22 1.706902839e+02 1.706902839e+02 1.24 1.578621903e+02 1.578621903e+02 1.26 1.459016338e+02 1.459016338e+02 1.28 1.347532122e+02 1.347532122e+02 1.30 1.243648920e+02 1.243648920e+02 1.32 1.146878139e+02 1.146878139e+02 1.34 1.056761100e+02 1.056761100e+02 1.36 9.728673001e+01 9.728673001e+01 1.38 8.947927752e+01 8.947927752e+01 1.40 8.221585490e+01 8.221585490e+01 1.42 7.546091676e+01 7.546091676e+01 1.44 6.918113145e+01 6.918113145e+01 1.46 6.334525016e+01 6.334525016e+01 1.48 5.792398329e+01 5.792398329e+01 1.50 5.288988373e+01 5.288988373e+01 1.52 4.821723658e+01 4.821723658e+01 1.54 4.388195509e+01 4.388195509e+01 1.56 3.986148252e+01 3.986148252e+01 1.58 3.613469948e+01 3.613469948e+01 1.60 3.268183657e+01 3.268183657e+01 1.62 2.948439209e+01 2.948439209e+01 1.64 2.652505435e+01 2.652505435e+01 1.66 2.378762858e+01 2.378762858e+01 1.68 2.125696806e+01 2.125696806e+01 1.70 1.891890922e+01 1.891890922e+01 1.72 1.676021058e+01 1.676021058e+01 1.74 1.476849533e+01 1.476849533e+01 1.76 1.293219719e+01 1.293219719e+01 1.78 1.124050965e+01 1.124050965e+01 1.80 9.683338046e+00 9.683338046e+00 1.82 8.251254710e+00 8.251254710e+00 1.84 6.935456668e+00 6.935456668e+00 1.86 5.727725970e+00 5.727725970e+00 1.88 4.620392414e+00 4.620392414e+00 1.90 3.606298538e+00 3.606298538e+00 1.92 2.678766756e+00 2.678766756e+00 1.94 1.831568519e+00 1.831568519e+00 1.96 1.058895369e+00 1.058895369e+00 1.98 3.553317924e-01 3.553317924e-01 2.00 -2.841702445e-01 -2.841702445e-01 2.02 -8.643151686e-01 -8.643151686e-01 2.04 -1.389486184e+00 -1.389486184e+00 2.06 -1.863766243e+00 -1.863766243e+00 2.08 -2.290957707e+00 -2.290957707e+00 2.10 -2.674600752e+00 -2.674600752e+00 2.12 -3.017990619e+00 -3.017990619e+00 2.14 -3.324193753e+00 -3.324193753e+00 2.16 -3.596062929e+00 -3.596062929e+00 2.18 -3.836251389e+00 -3.836251389e+00 2.20 -4.047226091e+00 -4.047226091e+00 2.22 -4.231280089e+00 -4.231280089e+00 2.24 -4.390544118e+00 -4.390544118e+00 2.26 -4.526997430e+00 -4.526997430e+00 2.28 -4.642477917e+00 -4.642477917e+00 2.30 -4.738691586e+00 -4.738691586e+00 2.32 -4.817221397e+00 -4.817221397e+00 2.34 -4.879535533e+00 -4.879535533e+00 2.36 -4.926995119e+00 -4.926995119e+00 2.38 -4.960861432e+00 -4.960861432e+00 2.40 -4.982302629e+00 -4.982302629e+00 2.42 -4.992400033e+00 -4.992400033e+00 2.44 -4.992153992e+00 -4.992153992e+00 2.46 -4.982489350e+00 -4.982489350e+00 2.48 -4.964260549e+00 -4.964260549e+00 2.50 -4.938256387e+00 -4.938256387e+00 2.52 -4.905204454e+00 -4.905204454e+00 2.54 -4.865775271e+00 -4.865775271e+00 2.56 -4.820586145e+00 -4.820586145e+00 2.58 -4.770204776e+00 -4.770204776e+00 2.60 -4.715152605e+00 -4.715152605e+00 2.62 -4.655907959e+00 -4.655907959e+00 2.64 -4.592908979e+00 -4.592908979e+00 2.66 -4.526556368e+00 -4.526556368e+00 2.68 -4.457215968e+00 -4.457215968e+00 2.70 -4.385221187e+00 -4.385221187e+00 2.72 -4.310875296e+00 -4.310875296e+00 2.74 -4.234453608e+00 -4.234453608e+00 2.76 -4.156205569e+00 -4.156205569e+00 2.78 -4.076349595e+00 -4.076349595e+00 2.80 -3.995037225e+00 -3.995037225e+00 2.82 -3.912488513e+00 -3.912488513e+00 2.84 -3.828975794e+00 -3.828975794e+00 2.86 -3.744566696e+00 -3.744566696e+00 2.88 -3.659396867e+00 -3.659396867e+00 2.90 -3.573590051e+00 -3.573590051e+00 2.92 -3.487260269e+00 -3.487260269e+00 2.94 -3.400514120e+00 -3.400514120e+00 2.96 -3.313453192e+00 -3.313453192e+00 2.98 -3.226176611e+00 -3.226176611e+00 3.00 -3.138783672e+00 -3.138783672e+00 3.02 -3.051376547e+00 -3.051376547e+00 3.04 -2.964062986e+00 -2.964062986e+00 3.06 -2.876958931e+00 -2.876958931e+00 3.08 -2.790190904e+00 -2.790190904e+00 3.10 -2.703898018e+00 -2.703898018e+00 3.12 -2.618233429e+00 -2.618233429e+00 3.14 -2.533365011e+00 -2.533365011e+00 3.16 -2.449475064e+00 -2.449475064e+00 3.18 -2.366758853e+00 -2.366758853e+00 3.20 -2.285421862e+00 -2.285421862e+00 3.22 -2.205675701e+00 -2.205675701e+00 3.24 -2.127732737e+00 -2.127732737e+00 3.26 -2.051799635e+00 -2.051799635e+00 3.28 -1.978070158e+00 -1.978070158e+00 3.30 -1.906717693e+00 -1.906717693e+00 3.32 -1.837888047e+00 -1.837888047e+00 3.34 -1.771693132e+00 -1.771693132e+00 3.36 -1.708206091e+00 -1.708206091e+00 3.38 -1.647458335e+00 -1.647458335e+00 3.40 -1.589438787e+00 -1.589438787e+00 3.42 -1.534095418e+00 -1.534095418e+00 3.44 -1.481338955e+00 -1.481338955e+00 3.46 -1.431048423e+00 -1.431048423e+00 3.48 -1.383078031e+00 -1.383078031e+00 3.50 -1.337264808e+00 -1.337264808e+00 3.52 -1.293436402e+00 -1.293436402e+00 3.54 -1.251418439e+00 -1.251418439e+00 3.56 -1.211040993e+00 -1.211040993e+00 3.58 -1.172143812e+00 -1.172143812e+00 3.60 -1.134580125e+00 -1.134580125e+00 3.62 -1.098218967e+00 -1.098218967e+00 3.64 -1.062946146e+00 -1.062946146e+00 3.66 -1.028664030e+00 -1.028664030e+00 3.68 -9.952904277e-01 -9.952904277e-01 3.70 -9.627568672e-01 -9.627568672e-01 3.72 -9.310065543e-01 -9.310065543e-01 3.74 -8.999922714e-01 -8.999922714e-01 3.76 -8.696744116e-01 -8.696744116e-01 3.78 -8.400192815e-01 -8.400192815e-01 3.80 -8.109977390e-01 -8.109977390e-01 3.82 -7.825841791e-01 -7.825841791e-01 3.84 -7.547558397e-01 -7.547558397e-01 3.86 -7.274923752e-01 -7.274923752e-01 3.88 -7.007756368e-01 -7.007756368e-01 3.90 -6.745894359e-01 -6.745894359e-01 3.92 -6.482975483e-01 -6.482975483e-01 3.94 -6.164621834e-01 -6.164621834e-01 3.96 -5.692061514e-01 -5.692061514e-01 3.98 -5.134693559e-01 -5.134693559e-01 4.00 -4.900782510e-01 -4.900782510e-01 4.02 -4.688780503e-01 -4.688780503e-01 4.04 -4.480900040e-01 -4.480900040e-01 4.06 -4.277186660e-01 -4.277186660e-01 4.08 -4.077702299e-01 -4.077702299e-01 4.10 -3.882520995e-01 -3.882520995e-01 4.12 -3.691723395e-01 -3.691723395e-01 4.14 -3.505390208e-01 -3.505390208e-01 4.16 -3.323594816e-01 -3.323594816e-01 4.18 -3.146395474e-01 -3.146395474e-01 4.20 -2.973827606e-01 -2.973827606e-01 4.22 -2.805896869e-01 -2.805896869e-01 4.24 -2.642573676e-01 -2.642573676e-01 4.26 -2.483789839e-01 -2.483789839e-01 4.28 -2.329437904e-01 -2.329437904e-01 4.30 -2.179373508e-01 -2.179373508e-01 4.32 -2.033420837e-01 -2.033420837e-01 4.34 -1.891380963e-01 -1.891380963e-01 4.36 -1.753042533e-01 -1.753042533e-01 4.38 -1.618194084e-01 -1.618194084e-01 4.40 -1.486637084e-01 -1.486637084e-01 4.42 -1.358198807e-01 -1.358198807e-01 4.44 -1.232744166e-01 -1.232744166e-01 4.46 -1.110185815e-01 -1.110185815e-01 4.48 -9.904919585e-02 -9.904919585e-02 4.50 -8.736915418e-02 -8.736915418e-02 4.52 -7.599357227e-02 -7.599357227e-02 4.54 -6.535164545e-02 -6.535164545e-02 4.56 -5.638725089e-02 -5.638725089e-02 4.58 -4.117782229e-02 -4.117782229e-02 4.60 -1.144333336e-22 -1.144169419e-22 4.62 0.000000000e+00 0.000000000e+00 4.64 0.000000000e+00 0.000000000e+00 4.66 0.000000000e+00 0.000000000e+00 4.68 0.000000000e+00 0.000000000e+00 4.70 0.000000000e+00 0.000000000e+00 4.72 0.000000000e+00 0.000000000e+00 4.74 0.000000000e+00 0.000000000e+00 4.76 0.000000000e+00 0.000000000e+00 4.78 0.000000000e+00 0.000000000e+00 4.80 0.000000000e+00 0.000000000e+00 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 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 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