# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Arora-G-Bonny-G-Castin-N-Aidhy-D-S--Fe-Ni-Cr-Pd # implementation = 2021--Arora-G--Fe-Ni-Cr-Pd--LAMMPS--ipr1 # composition = FeNi2Pd # 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 2024-11-27 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 1.212221029e+03 1.212221029e+03 1.00 1.104807993e+03 1.104807993e+03 1.02 1.007275115e+03 1.007275115e+03 1.04 9.186532932e+02 9.186532932e+02 1.06 8.380648497e+02 8.380648497e+02 1.08 7.647132124e+02 7.647132124e+02 1.10 6.979156306e+02 6.979156306e+02 1.12 6.371079517e+02 6.371079517e+02 1.14 5.818542011e+02 5.818542011e+02 1.16 5.314708709e+02 5.314708709e+02 1.18 4.852084278e+02 4.852084278e+02 1.20 4.425665178e+02 4.425665178e+02 1.22 4.032710878e+02 4.032710878e+02 1.24 3.670583113e+02 3.670583113e+02 1.26 3.336677924e+02 3.336677924e+02 1.28 3.028636882e+02 3.028636882e+02 1.30 2.744392562e+02 2.744392562e+02 1.32 2.482219318e+02 2.482219318e+02 1.34 2.240631588e+02 2.240631588e+02 1.36 2.018911712e+02 2.018911712e+02 1.38 1.817195657e+02 1.817195657e+02 1.40 1.634219565e+02 1.634219565e+02 1.42 1.468759836e+02 1.468759836e+02 1.44 1.319607671e+02 1.319607671e+02 1.46 1.185564755e+02 1.185564755e+02 1.48 1.065461590e+02 1.065461590e+02 1.50 9.578834816e+01 9.578834816e+01 1.52 8.612186868e+01 8.612186868e+01 1.54 7.739443662e+01 7.739443662e+01 1.56 6.949825528e+01 6.949825528e+01 1.58 6.237230308e+01 6.237230308e+01 1.60 5.596082832e+01 5.596082832e+01 1.62 5.020443317e+01 5.020443317e+01 1.64 4.503692554e+01 4.503692554e+01 1.66 4.039397625e+01 4.039397625e+01 1.68 3.622139962e+01 3.622139962e+01 1.70 3.247452758e+01 3.247452758e+01 1.72 2.911033705e+01 2.911033705e+01 1.74 2.608741175e+01 2.608741175e+01 1.76 2.336715405e+01 2.336715405e+01 1.78 2.091222317e+01 2.091222317e+01 1.80 1.868555458e+01 1.868555458e+01 1.82 1.665153542e+01 1.665153542e+01 1.84 1.477848948e+01 1.477848948e+01 1.86 1.304237952e+01 1.304237952e+01 1.88 1.142235860e+01 1.142235860e+01 1.90 9.899885399e+00 9.899885399e+00 1.92 8.459565965e+00 8.459565965e+00 1.94 7.096684713e+00 7.096684713e+00 1.96 5.810409527e+00 5.810409527e+00 1.98 4.601368783e+00 4.601368783e+00 2.00 3.471000660e+00 3.471000660e+00 2.02 2.421036756e+00 2.421036756e+00 2.04 1.455021059e+00 1.455021059e+00 2.06 5.757895913e-01 5.757895913e-01 2.08 -2.144367154e-01 -2.144367154e-01 2.10 -9.138103692e-01 -9.138103692e-01 2.12 -1.520987436e+00 -1.520987436e+00 2.14 -2.033992183e+00 -2.033992183e+00 2.16 -2.451233566e+00 -2.451233566e+00 2.18 -2.780809463e+00 -2.780809463e+00 2.20 -3.039455961e+00 -3.039455961e+00 2.22 -3.243842622e+00 -3.243842622e+00 2.24 -3.411084106e+00 -3.411084106e+00 2.26 -3.557216801e+00 -3.557216801e+00 2.28 -3.687732381e+00 -3.687732381e+00 2.30 -3.803261398e+00 -3.803261398e+00 2.32 -3.904321531e+00 -3.904321531e+00 2.34 -3.991399155e+00 -3.991399155e+00 2.36 -4.064929269e+00 -4.064929269e+00 2.38 -4.125085272e+00 -4.125085272e+00 2.40 -4.171825433e+00 -4.171825433e+00 2.42 -4.205069291e+00 -4.205069291e+00 2.44 -4.224856199e+00 -4.224856199e+00 2.46 -4.232382106e+00 -4.232382106e+00 2.48 -4.229418396e+00 -4.229418396e+00 2.50 -4.217715651e+00 -4.217715651e+00 2.52 -4.198791006e+00 -4.198791006e+00 2.54 -4.174079038e+00 -4.174079038e+00 2.56 -4.145160004e+00 -4.145160004e+00 2.58 -4.113558727e+00 -4.113558727e+00 2.60 -4.080399609e+00 -4.080399609e+00 2.62 -4.045672922e+00 -4.045672922e+00 2.64 -4.009583943e+00 -4.009583943e+00 2.66 -3.972145819e+00 -3.972145819e+00 2.68 -3.933316389e+00 -3.933316389e+00 2.70 -3.893042244e+00 -3.893042244e+00 2.72 -3.851260601e+00 -3.851260601e+00 2.74 -3.807911145e+00 -3.807911145e+00 2.76 -3.762933668e+00 -3.762933668e+00 2.78 -3.716285430e+00 -3.716285430e+00 2.80 -3.668018520e+00 -3.668018520e+00 2.82 -3.618350599e+00 -3.618350599e+00 2.84 -3.567526377e+00 -3.567526377e+00 2.86 -3.515786815e+00 -3.515786815e+00 2.88 -3.463386008e+00 -3.463386008e+00 2.90 -3.410591343e+00 -3.410591343e+00 2.92 -3.357650532e+00 -3.357650532e+00 2.94 -3.304754462e+00 -3.304754462e+00 2.96 -3.252079383e+00 -3.252079383e+00 2.98 -3.199797220e+00 -3.199797220e+00 3.00 -3.148069524e+00 -3.148069524e+00 3.02 -3.096988951e+00 -3.096988951e+00 3.04 -3.046607603e+00 -3.046607603e+00 3.06 -2.996973752e+00 -2.996973752e+00 3.08 -2.948124699e+00 -2.948124699e+00 3.10 -2.900054443e+00 -2.900054443e+00 3.12 -2.852741237e+00 -2.852741237e+00 3.14 -2.806160902e+00 -2.806160902e+00 3.16 -2.760274609e+00 -2.760274609e+00 3.18 -2.714951847e+00 -2.714951847e+00 3.20 -2.670041702e+00 -2.670041702e+00 3.22 -2.625420996e+00 -2.625420996e+00 3.24 -2.580967863e+00 -2.580967863e+00 3.26 -2.536559806e+00 -2.536559806e+00 3.28 -2.492073731e+00 -2.492073731e+00 3.30 -2.447385975e+00 -2.447385975e+00 3.32 -2.402372331e+00 -2.402372331e+00 3.34 -2.356911728e+00 -2.356911728e+00 3.36 -2.310903930e+00 -2.310903930e+00 3.38 -2.264300509e+00 -2.264300509e+00 3.40 -2.217178610e+00 -2.217178610e+00 3.42 -2.169644309e+00 -2.169644309e+00 3.44 -2.121803553e+00 -2.121803553e+00 3.46 -2.073761877e+00 -2.073761877e+00 3.48 -2.025624409e+00 -2.025624409e+00 3.50 -1.977495876e+00 -1.977495876e+00 3.52 -1.929480606e+00 -1.929480606e+00 3.54 -1.881682519e+00 -1.881682519e+00 3.56 -1.834205306e+00 -1.834205306e+00 3.58 -1.787157283e+00 -1.787157283e+00 3.60 -1.740652086e+00 -1.740652086e+00 3.62 -1.694803541e+00 -1.694803541e+00 3.64 -1.649725371e+00 -1.649725371e+00 3.66 -1.605531154e+00 -1.605531154e+00 3.68 -1.562334295e+00 -1.562334295e+00 3.70 -1.520247161e+00 -1.520247161e+00 3.72 -1.479375222e+00 -1.479375222e+00 3.74 -1.439814246e+00 -1.439814246e+00 3.76 -1.401580394e+00 -1.401580394e+00 3.78 -1.364624492e+00 -1.364624492e+00 3.80 -1.328894837e+00 -1.328894837e+00 3.82 -1.294339057e+00 -1.294339057e+00 3.84 -1.260903987e+00 -1.260903987e+00 3.86 -1.228535537e+00 -1.228535537e+00 3.88 -1.197178548e+00 -1.197178548e+00 3.90 -1.166776578e+00 -1.166776578e+00 3.92 -1.137271771e+00 -1.137271771e+00 3.94 -1.108604541e+00 -1.108604541e+00 3.96 -1.080713397e+00 -1.080713397e+00 3.98 -1.053534638e+00 -1.053534638e+00 4.00 -1.027001979e+00 -1.027001979e+00 4.02 -1.001046230e+00 -1.001046230e+00 4.04 -9.755948632e-01 -9.755948632e-01 4.06 -9.505714321e-01 -9.505714321e-01 4.08 -9.258945521e-01 -9.258945521e-01 4.10 -9.014776619e-01 -9.014776619e-01 4.12 -8.772403111e-01 -8.772403111e-01 4.14 -8.531458781e-01 -8.531458781e-01 4.16 -8.291687633e-01 -8.291687633e-01 4.18 -8.052824595e-01 -8.052824595e-01 4.20 -7.814605482e-01 -7.814605482e-01 4.22 -7.576745560e-01 -7.576745560e-01 4.24 -7.338949776e-01 -7.338949776e-01 4.26 -7.101158294e-01 -7.101158294e-01 4.28 -6.863521946e-01 -6.863521946e-01 4.30 -6.626284984e-01 -6.626284984e-01 4.32 -6.389525168e-01 -6.389525168e-01 4.34 -6.153485094e-01 -6.153485094e-01 4.36 -5.918227504e-01 -5.918227504e-01 4.38 -5.683908197e-01 -5.683908197e-01 4.40 -5.451138990e-01 -5.451138990e-01 4.42 -5.217042052e-01 -5.217042052e-01 4.44 -4.983636109e-01 -4.983636109e-01 4.46 -4.755998696e-01 -4.755998696e-01 4.48 -4.537673725e-01 -4.537673725e-01 4.50 -4.331543083e-01 -4.331543083e-01 4.52 -4.125770239e-01 -4.125770239e-01 4.54 -3.910605035e-01 -3.910605035e-01 4.56 -3.681211442e-01 -3.681211442e-01 4.58 -3.436717309e-01 -3.436717309e-01 4.60 -3.177594348e-01 -3.177594348e-01 4.62 -2.910147347e-01 -2.910147347e-01 4.64 -2.646791833e-01 -2.646791833e-01 4.66 -2.396068810e-01 -2.396068810e-01 4.68 -2.164210072e-01 -2.164210072e-01 4.70 -1.950591279e-01 -1.950591279e-01 4.72 -1.750069814e-01 -1.750069814e-01 4.74 -1.559446750e-01 -1.559446750e-01 4.76 -1.377087263e-01 -1.377087263e-01 4.78 -1.202326551e-01 -1.202326551e-01 4.80 -1.036227663e-01 -1.036227663e-01 4.82 -8.825466287e-02 -8.825466287e-02 4.84 -7.435701608e-02 -7.435701608e-02 4.86 -6.202417261e-02 -6.202417261e-02 4.88 -5.125596232e-02 -5.125596232e-02 4.90 -4.198765998e-02 -4.198765998e-02 4.92 -3.411208998e-02 -3.411208998e-02 4.94 -2.749555885e-02 -2.749555885e-02 4.96 -2.198902618e-02 -2.198902618e-02 4.98 -1.743568003e-02 -1.743568003e-02 5.00 -1.367586827e-02 -1.367586827e-02 5.02 -1.056477609e-02 -1.056477609e-02 5.04 -8.018052608e-03 -8.018052608e-03 5.06 -5.968755045e-03 -5.968755045e-03 5.08 -4.352821857e-03 -4.352821857e-03 5.10 -3.108729000e-03 -3.108729000e-03 5.12 -2.176931088e-03 -2.176931088e-03 5.14 -1.499250346e-03 -1.499250346e-03 5.16 -1.018323294e-03 -1.018323294e-03 5.18 -6.771728651e-04 -6.771728651e-04 5.20 -4.264412274e-04 -4.264412274e-04 5.22 -2.467831177e-04 -2.467831177e-04 5.24 -1.263529563e-04 -1.263529563e-04 5.26 -5.330515342e-05 -5.330515342e-05 5.28 -1.579411953e-05 -1.579411953e-05 5.30 -1.974264943e-06 -1.974264943e-06 5.32 2.244865725e-11 2.244865725e-11 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 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