# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2006--Kim-J-Koo-Y-Lee-B-J--Fe-Pt # implementation = 2006--Kim-J--Fe-Pt--LAMMPS--ipr1 # composition = FePt # 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 2.155005236e+02 2.155005236e+02 nan nan 0.74 nan nan nan nan 2.066770102e+02 2.066770102e+02 nan nan 0.76 nan nan nan nan 1.979989826e+02 1.979989826e+02 nan nan 0.78 nan nan nan nan 1.894850636e+02 1.894850636e+02 nan nan 0.80 nan nan nan nan 1.811510402e+02 1.811510402e+02 nan nan 0.82 3.026943060e+02 3.026943060e+02 nan nan 1.730101319e+02 1.730101319e+02 nan nan 0.84 2.881173235e+02 2.881173235e+02 nan nan 1.650732390e+02 1.650732390e+02 nan nan 0.86 2.740438922e+02 2.740438922e+02 nan nan 1.573491699e+02 1.573491699e+02 nan nan 0.88 2.604712258e+02 2.604712258e+02 nan nan 1.498448509e+02 1.498448509e+02 nan nan 0.90 2.473949366e+02 2.473949366e+02 5.347144275e+02 5.347144275e+02 1.425655181e+02 1.425655181e+02 nan nan 0.92 2.348092361e+02 2.348092361e+02 5.033056842e+02 5.033056842e+02 1.355148941e+02 1.355148941e+02 8.497737530e+02 8.497737530e+02 0.94 2.227071175e+02 2.227071175e+02 4.735719774e+02 4.735719774e+02 1.286953497e+02 1.286953497e+02 7.969394827e+02 7.969394827e+02 0.96 2.110805221e+02 2.110805221e+02 4.454313656e+02 4.454313656e+02 1.221080520e+02 1.221080520e+02 7.471775571e+02 7.471775571e+02 0.98 1.999204905e+02 1.999204905e+02 4.188055265e+02 4.188055265e+02 1.157531006e+02 1.157531006e+02 7.003182824e+02 7.003182824e+02 1.00 1.892172998e+02 1.892172998e+02 3.936196199e+02 3.936196199e+02 1.096296508e+02 1.096296508e+02 6.562008974e+02 6.562008974e+02 1.02 1.789605880e+02 1.789605880e+02 3.698021545e+02 3.698021545e+02 1.037360276e+02 1.037360276e+02 6.146731262e+02 6.146731262e+02 1.04 1.691394664e+02 1.691394664e+02 3.472848581e+02 3.472848581e+02 9.806982836e+01 9.806982836e+01 5.755907520e+02 5.755907520e+02 1.06 1.597426215e+02 1.597426215e+02 3.260025519e+02 3.260025519e+02 9.262801757e+01 9.262801757e+01 5.388172112e+02 5.388172112e+02 1.08 1.507584061e+02 1.507584061e+02 3.058930281e+02 3.058930281e+02 8.740701205e+01 8.740701205e+01 5.042232073e+02 5.042232073e+02 1.10 1.421749219e+02 1.421749219e+02 2.868969318e+02 2.868969318e+02 8.240275892e+01 8.240275892e+01 4.716863426e+02 4.716863426e+02 1.12 1.339800932e+02 1.339800932e+02 2.689576458e+02 2.689576458e+02 7.761080622e+01 7.761080622e+01 4.410907678e+02 4.410907678e+02 1.14 1.261617331e+02 1.261617331e+02 2.520211797e+02 2.520211797e+02 7.302636685e+01 7.302636685e+01 4.123268485e+02 4.123268485e+02 1.16 1.187076022e+02 1.187076022e+02 2.360360622e+02 2.360360622e+02 6.864437638e+01 6.864437638e+01 3.852908481e+02 3.852908481e+02 1.18 1.116054611e+02 1.116054611e+02 2.209532371e+02 2.209532371e+02 6.445954531e+01 6.445954531e+01 3.598846249e+02 3.598846249e+02 1.20 1.048431167e+02 1.048431167e+02 2.067259627e+02 2.067259627e+02 6.046640601e+01 6.046640601e+01 3.360153456e+02 3.360153456e+02 1.22 9.840846331e+01 9.840846331e+01 1.933097145e+02 1.933097145e+02 5.665935501e+01 5.665935501e+01 3.135952112e+02 3.135952112e+02 1.24 9.228951819e+01 9.228951819e+01 1.806620915e+02 1.806620915e+02 5.303269088e+01 5.303269088e+01 2.925411974e+02 2.925411974e+02 1.26 8.647445312e+01 8.647445312e+01 1.687427254e+02 1.687427254e+02 4.958064806e+01 4.958064806e+01 2.727748068e+02 2.727748068e+02 1.28 8.095162154e+01 8.095162154e+01 1.575131939e+02 1.575131939e+02 4.629742708e+01 4.629742708e+01 2.542218344e+02 2.542218344e+02 1.30 7.570958188e+01 7.570958188e+01 1.469369357e+02 1.469369357e+02 4.317722137e+01 4.317722137e+01 2.368121434e+02 2.368121434e+02 1.32 7.073711760e+01 7.073711760e+01 1.369791698e+02 1.369791698e+02 4.021424097e+01 4.021424097e+01 2.204794530e+02 2.204794530e+02 1.34 6.602325392e+01 6.602325392e+01 1.276068177e+02 1.276068177e+02 3.740273351e+01 3.740273351e+01 2.051611365e+02 2.051611365e+02 1.36 6.155727189e+01 6.155727189e+01 1.187884274e+02 1.187884274e+02 3.473700251e+01 3.473700251e+01 1.907980293e+02 1.907980293e+02 1.38 5.732871982e+01 5.732871982e+01 1.104941018e+02 1.104941018e+02 3.221142338e+01 3.221142338e+01 1.773342465e+02 1.773342465e+02 1.40 5.332742240e+01 5.332742240e+01 1.026954287e+02 1.026954287e+02 2.982045738e+01 2.982045738e+01 1.647170096e+02 1.647170096e+02 1.42 4.954348778e+01 4.954348778e+01 9.536541389e+01 9.536541389e+01 2.755866344e+01 2.755866344e+01 1.528964824e+02 1.528964824e+02 1.44 4.596731274e+01 4.596731274e+01 8.847841718e+01 8.847841718e+01 2.542070843e+01 2.542070843e+01 1.418256145e+02 1.418256145e+02 1.46 4.258958624e+01 4.258958624e+01 8.201009033e+01 8.201009033e+01 2.340137569e+01 2.340137569e+01 1.314599928e+02 1.314599928e+02 1.48 3.940129141e+01 3.940129141e+01 7.593731791e+01 7.593731791e+01 2.149557216e+01 2.149557216e+01 1.217577008e+02 1.217577008e+02 1.50 3.639370626e+01 3.639370626e+01 7.023816035e+01 7.023816035e+01 1.969833422e+01 1.969833422e+01 1.126791853e+02 1.126791853e+02 1.52 3.355840317e+01 3.355840317e+01 6.489179938e+01 6.489179938e+01 1.800483236e+01 1.800483236e+01 1.041871290e+02 1.041871290e+02 1.54 3.088724738e+01 3.088724738e+01 5.987848565e+01 5.987848565e+01 1.641037470e+01 1.641037470e+01 9.624633019e+01 9.624633019e+01 1.56 2.837239446e+01 2.837239446e+01 5.517948854e+01 5.517948854e+01 1.491040972e+01 1.491040972e+01 8.882358888e+01 8.882358888e+01 1.58 2.600628712e+01 2.600628712e+01 5.077704802e+01 5.077704802e+01 1.350052798e+01 1.350052798e+01 8.188759817e+01 8.188759817e+01 1.60 2.378165115e+01 2.378165115e+01 4.665432862e+01 4.665432862e+01 1.217646316e+01 1.217646316e+01 7.540884152e+01 7.540884152e+01 1.62 2.169149092e+01 2.169149092e+01 4.279537528e+01 4.279537528e+01 1.093409245e+01 1.093409245e+01 6.935949531e+01 6.935949531e+01 1.64 1.972908418e+01 1.972908418e+01 3.918507106e+01 3.918507106e+01 9.769436257e+00 9.769436257e+00 6.371333648e+01 6.371333648e+01 1.66 1.788797658e+01 1.788797658e+01 3.580909672e+01 3.580909672e+01 8.678657458e+00 8.678657458e+00 5.844565487e+01 5.844565487e+01 1.68 1.616197570e+01 1.616197570e+01 3.265389206e+01 3.265389206e+01 7.658060149e+00 7.658060149e+00 5.353317018e+01 5.353317018e+01 1.70 1.454514483e+01 1.454514483e+01 2.970661890e+01 2.970661890e+01 6.704087996e+00 6.704087996e+00 4.895395327e+01 4.895395327e+01 1.72 1.303179649e+01 1.303179649e+01 2.695512567e+01 2.695512567e+01 5.813322241e+00 5.813322241e+00 4.468735162e+01 4.468735162e+01 1.74 1.161648573e+01 1.161648573e+01 2.438791365e+01 2.438791365e+01 4.982479387e+00 4.982479387e+00 4.071391862e+01 4.071391862e+01 1.76 1.029400329e+01 1.029400329e+01 2.199410465e+01 2.199410465e+01 4.208408640e+00 4.208408640e+00 3.701534664e+01 3.701534664e+01 1.78 9.059368675e+00 9.059368675e+00 1.976341010e+01 1.976341010e+01 3.488089114e+00 3.488089114e+00 3.357440367e+01 3.357440367e+01 1.80 7.907823133e+00 7.907823133e+00 1.768610165e+01 1.768610165e+01 2.818626861e+00 2.818626861e+00 3.037487323e+01 3.037487323e+01 1.82 6.834822597e+00 6.834822597e+00 1.575298300e+01 1.575298300e+01 2.197251746e+00 2.197251746e+00 2.740149754e+01 2.740149754e+01 1.84 5.836030636e+00 5.836030636e+00 1.395536304e+01 1.395536304e+01 1.621314197e+00 1.621314197e+00 2.463992371e+01 2.463992371e+01 1.86 4.907311418e+00 4.907311418e+00 1.228503027e+01 1.228503027e+01 1.088281864e+00 1.088281864e+00 2.207665279e+01 2.207665279e+01 1.88 4.044722717e+00 4.044722717e+00 1.073422832e+01 1.073422832e+01 5.957364035e-01 5.957364035e-01 1.969899152e+01 1.969899152e+01 1.90 3.244508991e+00 3.244508991e+00 9.295632723e+00 9.295632723e+00 1.413717610e-01 1.413717610e-01 1.749500676e+01 1.749500676e+01 1.92 2.503094535e+00 2.503094535e+00 7.962328629e+00 7.962328629e+00 -2.770178649e-01 -2.770178649e-01 1.545348229e+01 1.545348229e+01 1.94 1.817076744e+00 1.817076744e+00 6.727789693e+00 6.727789693e+00 -6.615289705e-01 -6.615289705e-01 1.356387799e+01 1.356387799e+01 1.96 1.183219482e+00 1.183219482e+00 5.585857896e+00 5.585857896e+00 -1.014159242e+00 -1.014159242e+00 1.181629119e+01 1.181629119e+01 1.98 5.984465804e-01 5.984465804e-01 4.530724338e+00 4.530724338e+00 -1.336810585e+00 -1.336810585e+00 1.020142020e+01 1.020142020e+01 2.00 5.983547016e-02 5.983547016e-02 3.556910958e+00 3.556910958e+00 -1.631292061e+00 -1.631292061e+00 8.710529740e+00 8.710529740e+00 2.02 -4.353890434e-01 -4.353890434e-01 2.659253120e+00 2.659253120e+00 -1.899323322e+00 -1.899323322e+00 7.335418283e+00 7.335418283e+00 2.04 -8.898608539e-01 -8.898608539e-01 1.832883048e+00 1.832883048e+00 -2.142538002e+00 -2.142538002e+00 6.068387234e+00 6.068387234e+00 2.06 -1.306078472e+00 -1.306078472e+00 1.073214066e+00 1.073214066e+00 -2.362487058e+00 -2.362487058e+00 4.902211754e+00 4.902211754e+00 2.08 -1.686410785e+00 -1.686410785e+00 3.759256014e-01 3.759256014e-01 -2.560642046e+00 -2.560642046e+00 3.830113200e+00 3.830113200e+00 2.10 -2.033102645e+00 -2.033102645e+00 -2.630510720e-01 -2.630510720e-01 -2.738398337e+00 -2.738398337e+00 2.845733098e+00 2.845733098e+00 2.12 -2.348280303e+00 -2.348280303e+00 -8.475463866e-01 -8.475463866e-01 -2.897078257e+00 -2.897078257e+00 1.943108560e+00 1.943108560e+00 2.14 -2.633956669e+00 -2.633956669e+00 -1.381165364e+00 -1.381165364e+00 -3.037934163e+00 -3.037934163e+00 1.116649060e+00 1.116649060e+00 2.16 -2.892036402e+00 -2.892036402e+00 -1.867299853e+00 -1.867299853e+00 -3.162151435e+00 -3.162151435e+00 3.611145011e-01 3.611145011e-01 2.18 -3.124320834e+00 -3.124320834e+00 -2.309140165e+00 -2.309140165e+00 -3.270851391e+00 -3.270851391e+00 -3.284054772e-01 -3.284054772e-01 2.20 -3.332512734e+00 -3.332512734e+00 -2.709686110e+00 -2.709686110e+00 -3.365094128e+00 -3.365094128e+00 -9.565110410e-01 -9.565110410e-01 2.22 -3.518220895e+00 -3.518220895e+00 -3.071757482e+00 -3.071757482e+00 -3.445881276e+00 -3.445881276e+00 -1.527510608e+00 -1.527510608e+00 2.24 -3.682964563e+00 -3.682964563e+00 -3.398004019e+00 -3.398004019e+00 -3.514158675e+00 -3.514158675e+00 -2.045438247e+00 -2.045438247e+00 2.26 -3.828177700e+00 -3.828177700e+00 -3.690914836e+00 -3.690914836e+00 -3.570818229e+00 -3.570818229e+00 -2.514070095e+00 -2.514070095e+00 2.28 -3.955213093e+00 -3.955213093e+00 -3.952827398e+00 -3.952827398e+00 -3.616681992e+00 -3.616681992e+00 -2.936939839e+00 -2.936939839e+00 2.30 -4.065346301e+00 -4.065346301e+00 -4.185936006e+00 -4.185936006e+00 -3.652542943e+00 -3.652542943e+00 -3.317353329e+00 -3.317353329e+00 2.32 -4.159779448e+00 -4.159779448e+00 -4.392299866e+00 -4.392299866e+00 -3.679213492e+00 -3.679213492e+00 -3.658402346e+00 -3.658402346e+00 2.34 -4.239644866e+00 -4.239644866e+00 -4.573850725e+00 -4.573850725e+00 -3.697354999e+00 -3.697354999e+00 -3.962977581e+00 -3.962977581e+00 2.36 -4.306008598e+00 -4.306008598e+00 -4.732400111e+00 -4.732400111e+00 -3.707630104e+00 -3.707630104e+00 -4.233780879e+00 -4.233780879e+00 2.38 -4.359873740e+00 -4.359873740e+00 -4.869646197e+00 -4.869646197e+00 -3.710662044e+00 -3.710662044e+00 -4.473336773e+00 -4.473336773e+00 2.40 -4.402183664e+00 -4.402183664e+00 -4.987180296e+00 -4.987180296e+00 -3.707036672e+00 -3.707036672e+00 -4.684003345e+00 -4.684003345e+00 2.42 -4.433825088e+00 -4.433825088e+00 -5.086493023e+00 -5.086493023e+00 -3.697304395e+00 -3.697304395e+00 -4.867982468e+00 -4.867982468e+00 2.44 -4.455631024e+00 -4.455631024e+00 -5.168980114e+00 -5.168980114e+00 -3.681982041e+00 -3.681982041e+00 -5.027329449e+00 -5.027329449e+00 2.46 -4.468383589e+00 -4.468383589e+00 -5.235947951e+00 -5.235947951e+00 -3.661554645e+00 -3.661554645e+00 -5.163962107e+00 -5.163962107e+00 2.48 -4.472816704e+00 -4.472816704e+00 -5.288618776e+00 -5.288618776e+00 -3.636477163e+00 -3.636477163e+00 -5.279669324e+00 -5.279669324e+00 2.50 -4.469618655e+00 -4.469618655e+00 -5.328135632e+00 -5.328135632e+00 -3.607176115e+00 -3.607176115e+00 -5.376119095e+00 -5.376119095e+00 2.52 -4.459434486e+00 -4.459434486e+00 -5.355567037e+00 -5.355567037e+00 -3.574051151e+00 -3.574051151e+00 -5.454866101e+00 -5.454866101e+00 2.54 -4.442868462e+00 -4.442868462e+00 -5.371911399e+00 -5.371911399e+00 -3.537476547e+00 -3.537476547e+00 -5.517358834e+00 -5.517358834e+00 2.56 -4.420486553e+00 -4.420486553e+00 -5.378101190e+00 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