# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Deluigi-O-R-Pasianot-R-C-Valencia-F-J-et-al--Fe-Ni-Cr-Co-Cu # implementation = 2021--Deluigi-O-R--Fe-Ni-Cr-Co-Cu--LAMMPS--ipr1 # composition = CrFe2Ni # 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 nan nan 0.94 nan nan 0.96 nan nan 0.98 nan nan 1.00 nan nan 1.02 -3.588160503e+02 -3.588160503e+02 1.04 -3.415709502e+02 -3.415709502e+02 1.06 -3.261506405e+02 -3.261506405e+02 1.08 -3.120562258e+02 -3.120562258e+02 1.10 -2.989044638e+02 -2.989044638e+02 1.12 -2.866766592e+02 -2.866766592e+02 1.14 -2.753029355e+02 -2.753029355e+02 1.16 -2.645833770e+02 -2.645833770e+02 1.18 -2.540834581e+02 -2.540834581e+02 1.20 -2.433218809e+02 -2.433218809e+02 1.22 -2.323813180e+02 -2.323813180e+02 1.24 -2.218968527e+02 -2.218968527e+02 1.26 -2.123265441e+02 -2.123265441e+02 1.28 -2.036811285e+02 -2.036811285e+02 1.30 -1.957355693e+02 -1.957355693e+02 1.32 -1.883667136e+02 -1.883667136e+02 1.34 -1.814517098e+02 -1.814517098e+02 1.36 -1.746814145e+02 -1.746814145e+02 1.38 -1.677103236e+02 -1.677103236e+02 1.40 -1.604094478e+02 -1.604094478e+02 1.42 -1.528755582e+02 -1.528755582e+02 1.44 -1.452484757e+02 -1.452484757e+02 1.46 -1.375566793e+02 -1.375566793e+02 1.48 -1.297261750e+02 -1.297261750e+02 1.50 -1.217101569e+02 -1.217101569e+02 1.52 -1.135141619e+02 -1.135141619e+02 1.54 -1.052071868e+02 -1.052071868e+02 1.56 -9.696588299e+01 -9.696588299e+01 1.58 -8.906397866e+01 -8.906397866e+01 1.60 -8.172773814e+01 -8.172773814e+01 1.62 -7.499064235e+01 -7.499064235e+01 1.64 -6.874385956e+01 -6.874385956e+01 1.66 -6.287798960e+01 -6.287798960e+01 1.68 -5.733244626e+01 -5.733244626e+01 1.70 -5.205029633e+01 -5.205029633e+01 1.72 -4.696448683e+01 -4.696448683e+01 1.74 -4.201001932e+01 -4.201001932e+01 1.76 -3.716517925e+01 -3.716517925e+01 1.78 -3.245151002e+01 -3.245151002e+01 1.80 -2.791449366e+01 -2.791449366e+01 1.82 -2.359641651e+01 -2.359641651e+01 1.84 -1.951005130e+01 -1.951005130e+01 1.86 -1.564673529e+01 -1.564673529e+01 1.88 -1.229323858e+01 -1.229323858e+01 1.90 -9.511099857e+00 -9.511099857e+00 1.92 -7.276089653e+00 -7.276089653e+00 1.94 -5.630803036e+00 -5.630803036e+00 1.96 -4.461621795e+00 -4.461621795e+00 1.98 -3.644666876e+00 -3.644666876e+00 2.00 -3.089262863e+00 -3.089262863e+00 2.02 -2.735171497e+00 -2.735171497e+00 2.04 -2.540877670e+00 -2.540877670e+00 2.06 -2.475021492e+00 -2.475021492e+00 2.08 -2.508653653e+00 -2.508653653e+00 2.10 -2.613722276e+00 -2.613722276e+00 2.12 -2.763808404e+00 -2.763808404e+00 2.14 -2.937183839e+00 -2.937183839e+00 2.16 -3.118316112e+00 -3.118316112e+00 2.18 -3.295433884e+00 -3.295433884e+00 2.20 -3.460275108e+00 -3.460275108e+00 2.22 -3.608864190e+00 -3.608864190e+00 2.24 -3.741479470e+00 -3.741479470e+00 2.26 -3.858342446e+00 -3.858342446e+00 2.28 -3.959682824e+00 -3.959682824e+00 2.30 -4.046160586e+00 -4.046160586e+00 2.32 -4.118447887e+00 -4.118447887e+00 2.34 -4.176684829e+00 -4.176684829e+00 2.36 -4.221107382e+00 -4.221107382e+00 2.38 -4.252573635e+00 -4.252573635e+00 2.40 -4.272435889e+00 -4.272435889e+00 2.42 -4.282259294e+00 -4.282259294e+00 2.44 -4.283468714e+00 -4.283468714e+00 2.46 -4.277203825e+00 -4.277203825e+00 2.48 -4.264475715e+00 -4.264475715e+00 2.50 -4.246079177e+00 -4.246079177e+00 2.52 -4.222254304e+00 -4.222254304e+00 2.54 -4.192933751e+00 -4.192933751e+00 2.56 -4.158245214e+00 -4.158245214e+00 2.58 -4.118592498e+00 -4.118592498e+00 2.60 -4.074498249e+00 -4.074498249e+00 2.62 -4.026542479e+00 -4.026542479e+00 2.64 -3.975332118e+00 -3.975332118e+00 2.66 -3.921492176e+00 -3.921492176e+00 2.68 -3.865481476e+00 -3.865481476e+00 2.70 -3.807634451e+00 -3.807634451e+00 2.72 -3.748203919e+00 -3.748203919e+00 2.74 -3.687316189e+00 -3.687316189e+00 2.76 -3.624985667e+00 -3.624985667e+00 2.78 -3.561313910e+00 -3.561313910e+00 2.80 -3.496560575e+00 -3.496560575e+00 2.82 -3.431202961e+00 -3.431202961e+00 2.84 -3.365947409e+00 -3.365947409e+00 2.86 -3.301723620e+00 -3.301723620e+00 2.88 -3.239471466e+00 -3.239471466e+00 2.90 -3.180060680e+00 -3.180060680e+00 2.92 -3.124314432e+00 -3.124314432e+00 2.94 -3.072869676e+00 -3.072869676e+00 2.96 -3.026262454e+00 -3.026262454e+00 2.98 -2.984955099e+00 -2.984955099e+00 3.00 -2.947818308e+00 -2.947818308e+00 3.02 -2.907882373e+00 -2.907882373e+00 3.04 -2.856889556e+00 -2.856889556e+00 3.06 -2.786734164e+00 -2.786734164e+00 3.08 -2.689413704e+00 -2.689413704e+00 3.10 -2.557056513e+00 -2.557056513e+00 3.12 -2.382204158e+00 -2.382204158e+00 3.14 -2.157997749e+00 -2.157997749e+00 3.16 -1.878421934e+00 -1.878421934e+00 3.18 -1.538874877e+00 -1.538874877e+00 3.20 -1.144722975e+00 -1.144722975e+00 3.22 -7.180650842e-01 -7.180650842e-01 3.24 -2.821608200e-01 -2.821608200e-01 3.26 1.413515704e-01 1.413515704e-01 3.28 5.338397043e-01 5.338397043e-01 3.30 8.813153785e-01 8.813153785e-01 3.32 1.175766680e+00 1.175766680e+00 3.34 1.415531096e+00 1.415531096e+00 3.36 1.604385061e+00 1.604385061e+00 3.38 1.749557647e+00 1.749557647e+00 3.40 1.859467881e+00 1.859467881e+00 3.42 1.941971143e+00 1.941971143e+00 3.44 2.003432725e+00 2.003432725e+00 3.46 2.048560196e+00 2.048560196e+00 3.48 2.080694420e+00 2.080694420e+00 3.50 2.102260750e+00 2.102260750e+00 3.52 2.115184875e+00 2.115184875e+00 3.54 2.121184811e+00 2.121184811e+00 3.56 2.121914835e+00 2.121914835e+00 3.58 2.118893506e+00 2.118893506e+00 3.60 2.113344315e+00 2.113344315e+00 3.62 2.106263636e+00 2.106263636e+00 3.64 2.098443025e+00 2.098443025e+00 3.66 2.090481487e+00 2.090481487e+00 3.68 2.082803355e+00 2.082803355e+00 3.70 2.075678812e+00 2.075678812e+00 3.72 2.069241749e+00 2.069241749e+00 3.74 2.063507151e+00 2.063507151e+00 3.76 2.058388517e+00 2.058388517e+00 3.78 2.053712060e+00 2.053712060e+00 3.80 2.049231259e+00 2.049231259e+00 3.82 2.044637492e+00 2.044637492e+00 3.84 2.039569802e+00 2.039569802e+00 3.86 2.033645799e+00 2.033645799e+00 3.88 2.026664015e+00 2.026664015e+00 3.90 2.018523065e+00 2.018523065e+00 3.92 2.009231980e+00 2.009231980e+00 3.94 1.998791900e+00 1.998791900e+00 3.96 1.987165852e+00 1.987165852e+00 3.98 1.974253958e+00 1.974253958e+00 4.00 1.959925133e+00 1.959925133e+00 4.02 1.944048617e+00 1.944048617e+00 4.04 1.926510386e+00 1.926510386e+00 4.06 1.907223119e+00 1.907223119e+00 4.08 1.886127162e+00 1.886127162e+00 4.10 1.863186456e+00 1.863186456e+00 4.12 1.838380970e+00 1.838380970e+00 4.14 1.811689106e+00 1.811689106e+00 4.16 1.783071585e+00 1.783071585e+00 4.18 1.752469016e+00 1.752469016e+00 4.20 1.719788320e+00 1.719788320e+00 4.22 1.684883231e+00 1.684883231e+00 4.24 1.647551896e+00 1.647551896e+00 4.26 1.607532240e+00 1.607532240e+00 4.28 1.564501297e+00 1.564501297e+00 4.30 1.518151419e+00 1.518151419e+00 4.32 1.468191672e+00 1.468191672e+00 4.34 1.414308931e+00 1.414308931e+00 4.36 1.356169653e+00 1.356169653e+00 4.38 1.293425624e+00 1.293425624e+00 4.40 1.225721701e+00 1.225721701e+00 4.42 1.152707136e+00 1.152707136e+00 4.44 1.074054454e+00 1.074054454e+00 4.46 9.894841535e-01 9.894841535e-01 4.48 8.987990959e-01 8.987990959e-01 4.50 8.019279393e-01 8.019279393e-01 4.52 6.989956535e-01 6.989956535e-01 4.54 5.905074785e-01 5.905074785e-01 4.56 4.773085387e-01 4.773085387e-01 4.58 3.606073832e-01 3.606073832e-01 4.60 2.420233576e-01 2.420233576e-01 4.62 1.235801871e-01 1.235801871e-01 4.64 7.605584174e-03 7.605584174e-03 4.66 -1.003028755e-01 -1.003028755e-01 4.68 -1.867733271e-01 -1.867733271e-01 4.70 -2.443494188e-01 -2.443494188e-01 4.72 -2.733217330e-01 -2.733217330e-01 4.74 -2.795403196e-01 -2.795403196e-01 4.76 -2.714596383e-01 -2.714596383e-01 4.78 -2.573970809e-01 -2.573970809e-01 4.80 -2.437068964e-01 -2.437068964e-01 4.82 -2.340950008e-01 -2.340950008e-01 4.84 -2.298684564e-01 -2.298684564e-01 4.86 -2.306746960e-01 -2.306746960e-01 4.88 -2.353108798e-01 -2.353108798e-01 4.90 -2.423589567e-01 -2.423589567e-01 4.92 -2.505617282e-01 -2.505617282e-01 4.94 -2.589750416e-01 -2.589750416e-01 4.96 -2.669716228e-01 -2.669716228e-01 4.98 -2.741728268e-01 -2.741728268e-01 5.00 -2.803565557e-01 -2.803565557e-01 5.02 -2.853725222e-01 -2.853725222e-01 5.04 -2.890761205e-01 -2.890761205e-01 5.06 -2.912806959e-01 -2.912806959e-01 5.08 -2.918014968e-01 -2.918014968e-01 5.10 -2.904874710e-01 -2.904874710e-01 5.12 -2.872263343e-01 -2.872263343e-01 5.14 -2.819492209e-01 -2.819492209e-01 5.16 -2.746353446e-01 -2.746353446e-01 5.18 -2.653167022e-01 -2.653167022e-01 5.20 -2.540822411e-01 -2.540822411e-01 5.22 -2.410771193e-01 -2.410771193e-01 5.24 -2.264789032e-01 -2.264789032e-01 5.26 -2.105025272e-01 -2.105025272e-01 5.28 -1.934078983e-01 -1.934078983e-01 5.30 -1.754991079e-01 -1.754991079e-01 5.32 -1.571176923e-01 -1.571176923e-01 5.34 -1.386329815e-01 -1.386329815e-01 5.36 -1.204255810e-01 -1.204255810e-01 5.38 -1.028683143e-01 -1.028683143e-01 5.40 -8.630443251e-02 -8.630443251e-02 5.42 -7.102674860e-02 -7.102674860e-02 5.44 -5.726072485e-02 -5.726072485e-02 5.46 -4.515243082e-02 -4.515243082e-02 5.48 -3.476587447e-02 -3.476587447e-02 5.50 -2.608550492e-02 -2.608550492e-02 5.52 -1.902638704e-02 -1.902638704e-02 5.54 -1.345009580e-02 -1.345009580e-02 5.56 -9.179666310e-03 -9.179666310e-03 5.58 -6.017559798e-03 -6.017559798e-03 5.60 -3.762317469e-03 -3.762317469e-03 5.62 -2.222254335e-03 -2.222254335e-03 5.64 -1.223299729e-03 -1.223299729e-03 5.66 -6.146742110e-04 -6.146742110e-04 5.68 -2.726926849e-04 -2.726926849e-04 5.70 -1.003624965e-04 -1.003624965e-04 5.72 -2.659564529e-05 -2.659564529e-05 5.74 -2.531413779e-06 -2.531413779e-06 5.76 1.332509042e-06 1.332509042e-06 5.78 4.448226215e-07 4.448226215e-07 5.80 -4.720693689e-09 -4.720693689e-09 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