# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Fe-Ti-Mn # implementation = 2025--Sharifi-H--Fe-Ti-Mn--LAMMPS--ipr1 # composition = FeMn2Ti # 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 2025-07-01 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 1.102421313e+03 1.102421313e+03 1.00 1.008902004e+03 1.008902004e+03 1.02 9.204149821e+02 9.204149821e+02 1.04 8.373618788e+02 8.373618788e+02 1.06 7.599515452e+02 7.599515452e+02 1.08 6.882377473e+02 6.882377473e+02 1.10 6.221529858e+02 6.221529858e+02 1.12 5.615376206e+02 5.615376206e+02 1.14 5.061645239e+02 5.061645239e+02 1.16 4.557596296e+02 4.557596296e+02 1.18 4.100187431e+02 4.100187431e+02 1.20 3.686210721e+02 3.686210721e+02 1.22 3.312399117e+02 3.312399117e+02 1.24 2.975508879e+02 2.975508879e+02 1.26 2.672381547e+02 2.672381547e+02 1.28 2.399988853e+02 2.399988853e+02 1.30 2.155463695e+02 2.155463695e+02 1.32 1.936118970e+02 1.936118970e+02 1.34 1.740078758e+02 1.740078758e+02 1.36 1.565545959e+02 1.565545959e+02 1.38 1.409461835e+02 1.409461835e+02 1.40 1.269409697e+02 1.269409697e+02 1.42 1.143459177e+02 1.143459177e+02 1.44 1.030023273e+02 1.030023273e+02 1.46 9.277623659e+01 9.277623659e+01 1.48 8.355202644e+01 8.355202644e+01 1.50 7.522817939e+01 7.522817939e+01 1.52 6.771446544e+01 6.771446544e+01 1.54 6.093004933e+01 6.093004933e+01 1.56 5.480217657e+01 5.480217657e+01 1.58 4.926522866e+01 4.926522866e+01 1.60 4.426000306e+01 4.426000306e+01 1.62 3.973312768e+01 3.973312768e+01 1.64 3.563655447e+01 3.563655447e+01 1.66 3.192710065e+01 3.192710065e+01 1.68 2.856602210e+01 2.856602210e+01 1.70 2.551861068e+01 2.551861068e+01 1.72 2.275381349e+01 2.275381349e+01 1.74 2.024387415e+01 2.024387415e+01 1.76 1.796399621e+01 1.796399621e+01 1.78 1.589203175e+01 1.589203175e+01 1.80 1.400819725e+01 1.400819725e+01 1.82 1.229482273e+01 1.229482273e+01 1.84 1.073611028e+01 1.073611028e+01 1.86 9.317912881e+00 9.317912881e+00 1.88 8.027546152e+00 8.027546152e+00 1.90 6.853618479e+00 6.853618479e+00 1.92 5.785872026e+00 5.785872026e+00 1.94 4.815033494e+00 4.815033494e+00 1.96 3.932699105e+00 3.932699105e+00 1.98 3.131237575e+00 3.131237575e+00 2.00 2.403689041e+00 2.403689041e+00 2.02 1.743680664e+00 1.743680664e+00 2.04 1.145367301e+00 1.145367301e+00 2.06 6.034092580e-01 6.034092580e-01 2.08 1.129318672e-01 1.129318672e-01 2.10 -3.305061071e-01 -3.305061071e-01 2.12 -7.309572681e-01 -7.309572681e-01 2.14 -1.092124921e+00 -1.092124921e+00 2.16 -1.417394004e+00 -1.417394004e+00 2.18 -1.709860135e+00 -1.709860135e+00 2.20 -1.972352408e+00 -1.972352408e+00 2.22 -2.207455927e+00 -2.207455927e+00 2.24 -2.417532996e+00 -2.417532996e+00 2.26 -2.604742443e+00 -2.604742443e+00 2.28 -2.771057262e+00 -2.771057262e+00 2.30 -2.918280728e+00 -2.918280728e+00 2.32 -3.048061090e+00 -3.048061090e+00 2.34 -3.161905013e+00 -3.161905013e+00 2.36 -3.261189847e+00 -3.261189847e+00 2.38 -3.347174824e+00 -3.347174824e+00 2.40 -3.421011300e+00 -3.421011300e+00 2.42 -3.483752092e+00 -3.483752092e+00 2.44 -3.536360013e+00 -3.536360013e+00 2.46 -3.579707242e+00 -3.579707242e+00 2.48 -3.614556010e+00 -3.614556010e+00 2.50 -3.641598290e+00 -3.641598290e+00 2.52 -3.661472565e+00 -3.661472565e+00 2.54 -3.674768061e+00 -3.674768061e+00 2.56 -3.682028655e+00 -3.682028655e+00 2.58 -3.683758726e+00 -3.683758726e+00 2.60 -3.680441721e+00 -3.680441721e+00 2.62 -3.672475519e+00 -3.672475519e+00 2.64 -3.660247546e+00 -3.660247546e+00 2.66 -3.644139744e+00 -3.644139744e+00 2.68 -3.624489929e+00 -3.624489929e+00 2.70 -3.601610369e+00 -3.601610369e+00 2.72 -3.575789785e+00 -3.575789785e+00 2.74 -3.547295187e+00 -3.547295187e+00 2.76 -3.516373556e+00 -3.516373556e+00 2.78 -3.483253397e+00 -3.483253397e+00 2.80 -3.448146167e+00 -3.448146167e+00 2.82 -3.411247576e+00 -3.411247576e+00 2.84 -3.372738798e+00 -3.372738798e+00 2.86 -3.332787571e+00 -3.332787571e+00 2.88 -3.291549224e+00 -3.291549224e+00 2.90 -3.249167621e+00 -3.249167621e+00 2.92 -3.205776040e+00 -3.205776040e+00 2.94 -3.161498004e+00 -3.161498004e+00 2.96 -3.116448049e+00 -3.116448049e+00 2.98 -3.070732458e+00 -3.070732458e+00 3.00 -3.024449952e+00 -3.024449952e+00 3.02 -2.977692323e+00 -2.977692323e+00 3.04 -2.930544704e+00 -2.930544704e+00 3.06 -2.883086738e+00 -2.883086738e+00 3.08 -2.835394950e+00 -2.835394950e+00 3.10 -2.787538504e+00 -2.787538504e+00 3.12 -2.739583533e+00 -2.739583533e+00 3.14 -2.691592606e+00 -2.691592606e+00 3.16 -2.643625119e+00 -2.643625119e+00 3.18 -2.595737637e+00 -2.595737637e+00 3.20 -2.547984165e+00 -2.547984165e+00 3.22 -2.500416312e+00 -2.500416312e+00 3.24 -2.453083337e+00 -2.453083337e+00 3.26 -2.406032080e+00 -2.406032080e+00 3.28 -2.359306761e+00 -2.359306761e+00 3.30 -2.312948661e+00 -2.312948661e+00 3.32 -2.266995735e+00 -2.266995735e+00 3.34 -2.221482167e+00 -2.221482167e+00 3.36 -2.176437964e+00 -2.176437964e+00 3.38 -2.131888621e+00 -2.131888621e+00 3.40 -2.087854936e+00 -2.087854936e+00 3.42 -2.044353021e+00 -2.044353021e+00 3.44 -2.001394537e+00 -2.001394537e+00 3.46 -1.958987143e+00 -1.958987143e+00 3.48 -1.917135141e+00 -1.917135141e+00 3.50 -1.875840256e+00 -1.875840256e+00 3.52 -1.835102485e+00 -1.835102485e+00 3.54 -1.794920943e+00 -1.794920943e+00 3.56 -1.755294630e+00 -1.755294630e+00 3.58 -1.716223076e+00 -1.716223076e+00 3.60 -1.677706822e+00 -1.677706822e+00 3.62 -1.639747730e+00 -1.639747730e+00 3.64 -1.602349116e+00 -1.602349116e+00 3.66 -1.565515743e+00 -1.565515743e+00 3.68 -1.529253696e+00 -1.529253696e+00 3.70 -1.493570161e+00 -1.493570161e+00 3.72 -1.458473155e+00 -1.458473155e+00 3.74 -1.423971213e+00 -1.423971213e+00 3.76 -1.390073054e+00 -1.390073054e+00 3.78 -1.356787220e+00 -1.356787220e+00 3.80 -1.324121707e+00 -1.324121707e+00 3.82 -1.292083580e+00 -1.292083580e+00 3.84 -1.260678588e+00 -1.260678588e+00 3.86 -1.229910799e+00 -1.229910799e+00 3.88 -1.199782256e+00 -1.199782256e+00 3.90 -1.170292720e+00 -1.170292720e+00 3.92 -1.141439479e+00 -1.141439479e+00 3.94 -1.113217277e+00 -1.113217277e+00 3.96 -1.085618365e+00 -1.085618365e+00 3.98 -1.058632668e+00 -1.058632668e+00 4.00 -1.032248070e+00 -1.032248070e+00 4.02 -1.006450785e+00 -1.006450785e+00 4.04 -9.812257942e-01 -9.812257942e-01 4.06 -9.565573072e-01 -9.565573072e-01 4.08 -9.324292188e-01 -9.324292188e-01 4.10 -9.088255246e-01 -9.088255246e-01 4.12 -8.857306735e-01 -8.857306735e-01 4.14 -8.631298369e-01 -8.631298369e-01 4.16 -8.410090882e-01 -8.410090882e-01 4.18 -8.193554922e-01 -8.193554922e-01 4.20 -7.981571139e-01 -7.981571139e-01 4.22 -7.774029608e-01 -7.774029608e-01 4.24 -7.570828780e-01 -7.570828780e-01 4.26 -7.367579086e-01 -7.367579086e-01 4.28 -7.076095261e-01 -7.076095261e-01 4.30 -6.407922750e-01 -6.407922750e-01 4.32 -4.917838117e-01 -4.917838117e-01 4.34 -4.128010001e-01 -4.128010001e-01 4.36 -4.007533631e-01 -4.007533631e-01 4.38 -3.889772214e-01 -3.889772214e-01 4.40 -3.774650997e-01 -3.774650997e-01 4.42 -3.662096256e-01 -3.662096256e-01 4.44 -3.552035125e-01 -3.552035125e-01 4.46 -3.444395493e-01 -3.444395493e-01 4.48 -3.339105948e-01 -3.339105948e-01 4.50 -3.236095743e-01 -3.236095743e-01 4.52 -3.135294776e-01 -3.135294776e-01 4.54 -3.036633576e-01 -3.036633576e-01 4.56 -2.940043296e-01 -2.940043296e-01 4.58 -2.845455707e-01 -2.845455707e-01 4.60 -2.752803199e-01 -2.752803199e-01 4.62 -2.662018780e-01 -2.662018780e-01 4.64 -2.573036090e-01 -2.573036090e-01 4.66 -2.485789409e-01 -2.485789409e-01 4.68 -2.400213682e-01 -2.400213682e-01 4.70 -2.316244550e-01 -2.316244550e-01 4.72 -2.233818388e-01 -2.233818388e-01 4.74 -2.152872358e-01 -2.152872358e-01 4.76 -2.073344478e-01 -2.073344478e-01 4.78 -1.995173699e-01 -1.995173699e-01 4.80 -1.918300013e-01 -1.918300013e-01 4.82 -1.842664566e-01 -1.842664566e-01 4.84 -1.768209810e-01 -1.768209810e-01 4.86 -1.694879674e-01 -1.694879674e-01 4.88 -1.622619761e-01 -1.622619761e-01 4.90 -1.551377586e-01 -1.551377586e-01 4.92 -1.477861699e-01 -1.477861699e-01 4.94 -1.362536683e-01 -1.362536683e-01 4.96 -1.108373821e-01 -1.108373821e-01 4.98 -5.964321151e-02 -5.964321151e-02 5.00 -8.662899387e-23 -8.794429303e-23 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