# 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 = FeNiPd2 # 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 1.582765236e+03 1.582765236e+03 1.00 1.443998733e+03 1.443998733e+03 1.02 1.318268078e+03 1.318268078e+03 1.04 1.204458933e+03 1.204458933e+03 1.06 1.101429797e+03 1.101429797e+03 1.08 1.008036085e+03 1.008036085e+03 1.10 9.231252638e+02 9.231252638e+02 1.12 8.456787105e+02 8.456787105e+02 1.14 7.749601860e+02 7.749601860e+02 1.16 7.102596274e+02 7.102596274e+02 1.18 6.509455651e+02 6.509455651e+02 1.20 5.965675705e+02 5.965675705e+02 1.22 5.467260354e+02 5.467260354e+02 1.24 5.009686914e+02 5.009686914e+02 1.26 4.588415527e+02 4.588415527e+02 1.28 4.199862538e+02 4.199862538e+02 1.30 3.841282366e+02 3.841282366e+02 1.32 3.510093797e+02 3.510093797e+02 1.34 3.203656877e+02 3.203656877e+02 1.36 2.919479938e+02 2.919479938e+02 1.38 2.655553446e+02 2.655553446e+02 1.40 2.411730695e+02 2.411730695e+02 1.42 2.189259039e+02 2.189259039e+02 1.44 1.986695458e+02 1.986695458e+02 1.46 1.802670737e+02 1.802670737e+02 1.48 1.636004455e+02 1.636004455e+02 1.50 1.484866528e+02 1.484866528e+02 1.52 1.346891174e+02 1.346891174e+02 1.54 1.219834656e+02 1.219834656e+02 1.56 1.102271619e+02 1.102271619e+02 1.58 9.936596433e+01 9.936596433e+01 1.60 8.936266088e+01 8.936266088e+01 1.62 8.017109075e+01 8.017109075e+01 1.64 7.172496440e+01 7.172496440e+01 1.66 6.396190593e+01 6.396190593e+01 1.68 5.683526399e+01 5.683526399e+01 1.70 5.031092046e+01 5.031092046e+01 1.72 4.435400928e+01 4.435400928e+01 1.74 3.892916662e+01 3.892916662e+01 1.76 3.400346195e+01 3.400346195e+01 1.78 2.954612315e+01 2.954612315e+01 1.80 2.552714063e+01 2.552714063e+01 1.82 2.191615933e+01 2.191615933e+01 1.84 1.868374855e+01 1.868374855e+01 1.86 1.580495143e+01 1.580495143e+01 1.88 1.325391552e+01 1.325391552e+01 1.90 1.099258541e+01 1.099258541e+01 1.92 8.981616204e+00 8.981616204e+00 1.94 7.191454534e+00 7.191454534e+00 1.96 5.597567167e+00 5.597567167e+00 1.98 4.187643683e+00 4.187643683e+00 2.00 2.953494393e+00 2.953494393e+00 2.02 1.887197298e+00 1.887197298e+00 2.04 9.807996436e-01 9.807996436e-01 2.06 2.257750853e-01 2.257750853e-01 2.08 -3.864230991e-01 -3.864230991e-01 2.10 -8.686751359e-01 -8.686751359e-01 2.12 -1.247655152e+00 -1.247655152e+00 2.14 -1.550927365e+00 -1.550927365e+00 2.16 -1.805879938e+00 -1.805879938e+00 2.18 -2.037927927e+00 -2.037927927e+00 2.20 -2.256699736e+00 -2.256699736e+00 2.22 -2.462463536e+00 -2.462463536e+00 2.24 -2.651345103e+00 -2.651345103e+00 2.26 -2.818880418e+00 -2.818880418e+00 2.28 -2.964034381e+00 -2.964034381e+00 2.30 -3.089600511e+00 -3.089600511e+00 2.32 -3.198364407e+00 -3.198364407e+00 2.34 -3.293050131e+00 -3.293050131e+00 2.36 -3.375878470e+00 -3.375878470e+00 2.38 -3.447450293e+00 -3.447450293e+00 2.40 -3.507904703e+00 -3.507904703e+00 2.42 -3.557378163e+00 -3.557378163e+00 2.44 -3.596326205e+00 -3.596326205e+00 2.46 -3.626561681e+00 -3.626561681e+00 2.48 -3.650198570e+00 -3.650198570e+00 2.50 -3.669306529e+00 -3.669306529e+00 2.52 -3.685586999e+00 -3.685586999e+00 2.54 -3.700176650e+00 -3.700176650e+00 2.56 -3.714229392e+00 -3.714229392e+00 2.58 -3.728877307e+00 -3.728877307e+00 2.60 -3.744897065e+00 -3.744897065e+00 2.62 -3.761667553e+00 -3.761667553e+00 2.64 -3.778129146e+00 -3.778129146e+00 2.66 -3.793187396e+00 -3.793187396e+00 2.68 -3.805737133e+00 -3.805737133e+00 2.70 -3.814673879e+00 -3.814673879e+00 2.72 -3.818878368e+00 -3.818878368e+00 2.74 -3.817221651e+00 -3.817221651e+00 2.76 -3.808566854e+00 -3.808566854e+00 2.78 -3.791839919e+00 -3.791839919e+00 2.80 -3.766131312e+00 -3.766131312e+00 2.82 -3.730975927e+00 -3.730975927e+00 2.84 -3.687040421e+00 -3.687040421e+00 2.86 -3.635259873e+00 -3.635259873e+00 2.88 -3.576577350e+00 -3.576577350e+00 2.90 -3.511947417e+00 -3.511947417e+00 2.92 -3.442321016e+00 -3.442321016e+00 2.94 -3.368724780e+00 -3.368724780e+00 2.96 -3.292250016e+00 -3.292250016e+00 2.98 -3.213981828e+00 -3.213981828e+00 3.00 -3.134997753e+00 -3.134997753e+00 3.02 -3.056255369e+00 -3.056255369e+00 3.04 -2.978253907e+00 -2.978253907e+00 3.06 -2.901351969e+00 -2.901351969e+00 3.08 -2.825861610e+00 -2.825861610e+00 3.10 -2.752005554e+00 -2.752005554e+00 3.12 -2.679975602e+00 -2.679975602e+00 3.14 -2.609960136e+00 -2.609960136e+00 3.16 -2.542132025e+00 -2.542132025e+00 3.18 -2.476571424e+00 -2.476571424e+00 3.20 -2.413325906e+00 -2.413325906e+00 3.22 -2.352454369e+00 -2.352454369e+00 3.24 -2.294009504e+00 -2.294009504e+00 3.26 -2.237953837e+00 -2.237953837e+00 3.28 -2.184170135e+00 -2.184170135e+00 3.30 -2.132536204e+00 -2.132536204e+00 3.32 -2.082927581e+00 -2.082927581e+00 3.34 -2.035217562e+00 -2.035217562e+00 3.36 -1.989277234e+00 -1.989277234e+00 3.38 -1.944977428e+00 -1.944977428e+00 3.40 -1.902216054e+00 -1.902216054e+00 3.42 -1.860911519e+00 -1.860911519e+00 3.44 -1.820980679e+00 -1.820980679e+00 3.46 -1.782338246e+00 -1.782338246e+00 3.48 -1.744896918e+00 -1.744896918e+00 3.50 -1.708568223e+00 -1.708568223e+00 3.52 -1.673261961e+00 -1.673261961e+00 3.54 -1.638885727e+00 -1.638885727e+00 3.56 -1.605346009e+00 -1.605346009e+00 3.58 -1.572578377e+00 -1.572578377e+00 3.60 -1.540551307e+00 -1.540551307e+00 3.62 -1.509234144e+00 -1.509234144e+00 3.64 -1.478595408e+00 -1.478595408e+00 3.66 -1.448602839e+00 -1.448602839e+00 3.68 -1.419223433e+00 -1.419223433e+00 3.70 -1.390423191e+00 -1.390423191e+00 3.72 -1.362163134e+00 -1.362163134e+00 3.74 -1.334400325e+00 -1.334400325e+00 3.76 -1.307091125e+00 -1.307091125e+00 3.78 -1.280191299e+00 -1.280191299e+00 3.80 -1.253656035e+00 -1.253656035e+00 3.82 -1.227439960e+00 -1.227439960e+00 3.84 -1.201497222e+00 -1.201497222e+00 3.86 -1.175785872e+00 -1.175785872e+00 3.88 -1.150270296e+00 -1.150270296e+00 3.90 -1.124914940e+00 -1.124914940e+00 3.92 -1.099690043e+00 -1.099690043e+00 3.94 -1.074581862e+00 -1.074581862e+00 3.96 -1.049578738e+00 -1.049578738e+00 3.98 -1.024668388e+00 -1.024668388e+00 4.00 -9.998378712e-01 -9.998378712e-01 4.02 -9.750735575e-01 -9.750735575e-01 4.04 -9.503610830e-01 -9.503610830e-01 4.06 -9.256852809e-01 -9.256852809e-01 4.08 -9.010301579e-01 -9.010301579e-01 4.10 -8.763788412e-01 -8.763788412e-01 4.12 -8.517158036e-01 -8.517158036e-01 4.14 -8.270342017e-01 -8.270342017e-01 4.16 -8.023292307e-01 -8.023292307e-01 4.18 -7.775956466e-01 -7.775956466e-01 4.20 -7.528280002e-01 -7.528280002e-01 4.22 -7.280201785e-01 -7.280201785e-01 4.24 -7.031663385e-01 -7.031663385e-01 4.26 -6.782820970e-01 -6.782820970e-01 4.28 -6.534091409e-01 -6.534091409e-01 4.30 -6.285899299e-01 -6.285899299e-01 4.32 -6.038646141e-01 -6.038646141e-01 4.34 -5.792726002e-01 -5.792726002e-01 4.36 -5.548470190e-01 -5.548470190e-01 4.38 -5.306112481e-01 -5.306112481e-01 4.40 -5.065872661e-01 -5.065872661e-01 4.42 -4.828006140e-01 -4.828006140e-01 4.44 -4.592761503e-01 -4.592761503e-01 4.46 -4.359943948e-01 -4.359943948e-01 4.48 -4.130126180e-01 -4.130126180e-01 4.50 -3.903588027e-01 -3.903588027e-01 4.52 -3.681203640e-01 -3.681203640e-01 4.54 -3.460928826e-01 -3.460928826e-01 4.56 -3.244621402e-01 -3.244621402e-01 4.58 -3.039725210e-01 -3.039725210e-01 4.60 -2.852514067e-01 -2.852514067e-01 4.62 -2.670868976e-01 -2.670868976e-01 4.64 -2.475750974e-01 -2.475750974e-01 4.66 -2.259508619e-01 -2.259508619e-01 4.68 -2.021614033e-01 -2.021614033e-01 4.70 -1.771344729e-01 -1.771344729e-01 4.72 -1.526415530e-01 -1.526415530e-01 4.74 -1.297914980e-01 -1.297914980e-01 4.76 -1.091621027e-01 -1.091621027e-01 4.78 -9.098405527e-02 -9.098405527e-02 4.80 -7.526643323e-02 -7.526643323e-02 4.82 -6.187042815e-02 -6.187042815e-02 4.84 -5.059085249e-02 -5.059085249e-02 4.86 -4.119813279e-02 -4.119813279e-02 4.88 -3.346035034e-02 -3.346035034e-02 4.90 -2.715402493e-02 -2.715402493e-02 4.92 -2.206766924e-02 -2.206766924e-02 4.94 -1.800115573e-02 -1.800115573e-02 4.96 -1.476309253e-02 -1.476309253e-02 4.98 -1.216770028e-02 -1.216770028e-02 5.00 -1.003211680e-02 -1.003211680e-02 5.02 -8.201080000e-03 -8.201080000e-03 5.04 -6.625547929e-03 -6.625547929e-03 5.06 -5.283233720e-03 -5.283233720e-03 5.08 -4.152110508e-03 -4.152110508e-03 5.10 -3.210502576e-03 -3.210502576e-03 5.12 -2.437847402e-03 -2.437847402e-03 5.14 -1.814075688e-03 -1.814075688e-03 5.16 -1.319178094e-03 -1.319178094e-03 5.18 -9.331728733e-04 -9.331728733e-04 5.20 -6.373787274e-04 -6.373787274e-04 5.22 -4.182831177e-04 -4.182831177e-04 5.24 -2.636654563e-04 -2.636654563e-04 5.26 -1.613051534e-04 -1.613051534e-04 5.28 -9.898161953e-05 -9.898161953e-05 5.30 -6.447426494e-05 -6.447426494e-05 5.32 -4.556247755e-05 -4.556247755e-05 5.34 -3.200000000e-05 -3.200000000e-05 5.36 -2.143750000e-05 -2.143750000e-05 5.38 -1.350000000e-05 -1.350000000e-05 5.40 -7.812500000e-06 -7.812500000e-06 5.42 -4.000000000e-06 -4.000000000e-06 5.44 -1.687500000e-06 -1.687500000e-06 5.46 -5.000000001e-07 -5.000000001e-07 5.48 -6.250000005e-08 -6.250000005e-08 5.50 -5.932096791e-12 -5.925599067e-12 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 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