# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Fereidonnejad-R-Moghaddam-A-O-Moaddeli-M--Al-Nb # implementation = 2022--Fereidonnejad-R--Al-Nb--LAMMPS--ipr1 # composition = AlNb # 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 2022-10-04 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 nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan 5.147432687e+01 5.147432687e+01 nan nan 0.80 nan nan nan nan 4.928466954e+01 4.928466954e+01 nan nan 0.82 nan nan nan nan 4.715640410e+01 4.715640410e+01 nan nan 0.84 nan nan nan nan 4.508901075e+01 4.508901075e+01 nan nan 0.86 nan nan nan nan 4.308189015e+01 4.308189015e+01 nan nan 0.88 nan nan nan nan 4.113437109e+01 4.113437109e+01 nan nan 0.90 1.130762208e+02 1.130762208e+02 nan nan 3.924571770e+01 3.924571770e+01 nan nan 0.92 1.076231631e+02 1.076231631e+02 nan nan 3.741513609e+01 3.741513609e+01 nan nan 0.94 1.023989924e+02 1.023989924e+02 nan nan 3.564178075e+01 3.564178075e+01 nan nan 0.96 9.739448833e+01 9.739448833e+01 nan nan 3.392476031e+01 3.392476031e+01 nan nan 0.98 9.260081392e+01 9.260081392e+01 2.180729448e+02 2.180729448e+02 3.226314308e+01 3.226314308e+01 nan nan 1.00 8.800949816e+01 8.800949816e+01 2.078154485e+02 2.078154485e+02 3.065596216e+01 3.065596216e+01 2.302491781e+02 2.302491781e+02 1.02 8.361241933e+01 8.361241933e+01 1.979881722e+02 1.979881722e+02 2.910222017e+01 2.910222017e+01 2.193360529e+02 2.193360529e+02 1.04 7.940178923e+01 7.940178923e+01 1.885741774e+02 1.885741774e+02 2.760089368e+01 2.760089368e+01 2.088887514e+02 2.088887514e+02 1.06 7.537013827e+01 7.537013827e+01 1.795571663e+02 1.795571663e+02 2.615093737e+01 2.615093737e+01 1.988884390e+02 1.988884390e+02 1.08 7.151030121e+01 7.151030121e+01 1.709214582e+02 1.709214582e+02 2.475128777e+01 2.475128777e+01 1.893170178e+02 1.893170178e+02 1.10 6.781540367e+01 6.781540367e+01 1.626519670e+02 1.626519670e+02 2.340086689e+01 2.340086689e+01 1.801570979e+02 1.801570979e+02 1.12 6.427884939e+01 6.427884939e+01 1.547341787e+02 1.547341787e+02 2.209858542e+01 2.209858542e+01 1.713919713e+02 1.713919713e+02 1.14 6.089430794e+01 6.089430794e+01 1.471541308e+02 1.471541308e+02 2.084334582e+01 2.084334582e+01 1.630055853e+02 1.630055853e+02 1.16 5.765570320e+01 5.765570320e+01 1.398983920e+02 1.398983920e+02 1.963404510e+01 1.963404510e+01 1.549825176e+02 1.549825176e+02 1.18 5.455720237e+01 5.455720237e+01 1.329540422e+02 1.329540422e+02 1.846957741e+01 1.846957741e+01 1.473079523e+02 1.473079523e+02 1.20 5.159320545e+01 5.159320545e+01 1.263086538e+02 1.263086538e+02 1.734883639e+01 1.734883639e+01 1.399676565e+02 1.399676565e+02 1.22 4.875833530e+01 4.875833530e+01 1.199502736e+02 1.199502736e+02 1.627071740e+01 1.627071740e+01 1.329479584e+02 1.329479584e+02 1.24 4.604742818e+01 4.604742818e+01 1.138674050e+02 1.138674050e+02 1.523411948e+01 1.523411948e+01 1.262357251e+02 1.262357251e+02 1.26 4.345552465e+01 4.345552465e+01 1.080489912e+02 1.080489912e+02 1.423794720e+01 1.423794720e+01 1.198183425e+02 1.198183425e+02 1.28 4.097786107e+01 4.097786107e+01 1.024843990e+02 1.024843990e+02 1.328111232e+01 1.328111232e+01 1.136836951e+02 1.136836951e+02 1.30 3.860986134e+01 3.860986134e+01 9.716340293e+01 9.716340293e+01 1.236253534e+01 1.236253534e+01 1.078201465e+02 1.078201465e+02 1.32 3.634712909e+01 3.634712909e+01 9.207617005e+01 9.207617005e+01 1.148114683e+01 1.148114683e+01 1.022165217e+02 1.022165217e+02 1.34 3.418544031e+01 3.418544031e+01 8.721324552e+01 8.721324552e+01 1.063588873e+01 1.063588873e+01 9.686208841e+01 9.686208841e+01 1.36 3.212073617e+01 3.212073617e+01 8.256553845e+01 8.256553845e+01 9.825715425e+00 9.825715425e+00 9.174654062e+01 9.174654062e+01 1.38 3.014911631e+01 3.014911631e+01 7.812430834e+01 7.812430834e+01 9.049594807e+00 9.049594807e+00 8.685998175e+01 8.685998175e+01 1.40 2.826683236e+01 2.826683236e+01 7.388115202e+01 7.388115202e+01 8.306509130e+00 8.306509130e+00 8.219290896e+01 8.219290896e+01 1.42 2.647028176e+01 2.647028176e+01 6.982799108e+01 6.982799108e+01 7.595455826e+00 7.595455826e+00 7.773619782e+01 7.773619782e+01 1.44 2.475600191e+01 2.475600191e+01 6.595705970e+01 6.595705970e+01 6.915448220e+00 6.915448220e+00 7.348108766e+01 7.348108766e+01 1.46 2.312066454e+01 2.312066454e+01 6.226089305e+01 6.226089305e+01 6.265516131e+00 6.265516131e+00 6.941916746e+01 6.941916746e+01 1.48 2.156107030e+01 2.156107030e+01 5.873231591e+01 5.873231591e+01 5.644706416e+00 5.644706416e+00 6.554236223e+01 6.554236223e+01 1.50 2.007414368e+01 2.007414368e+01 5.536443192e+01 5.536443192e+01 5.052083435e+00 5.052083435e+00 6.184291996e+01 6.184291996e+01 1.52 1.865692808e+01 1.865692808e+01 5.215061309e+01 5.215061309e+01 4.486729426e+00 4.486729426e+00 5.831339906e+01 5.831339906e+01 1.54 1.730658110e+01 1.730658110e+01 4.908448971e+01 4.908448971e+01 3.947744835e+00 3.947744835e+00 5.494665620e+01 5.494665620e+01 1.56 1.602037010e+01 1.602037010e+01 4.615994068e+01 4.615994068e+01 3.434248583e+00 3.434248583e+00 5.173583478e+01 5.173583478e+01 1.58 1.479566783e+01 1.479566783e+01 4.337108416e+01 4.337108416e+01 2.945378257e+00 2.945378257e+00 4.867435362e+01 4.867435362e+01 1.60 1.362994838e+01 1.362994838e+01 4.071226854e+01 4.071226854e+01 2.480290275e+00 2.480290275e+00 4.575589630e+01 4.575589630e+01 1.62 1.252078324e+01 1.252078324e+01 3.817806377e+01 3.817806377e+01 2.038159987e+00 2.038159987e+00 4.297440073e+01 4.297440073e+01 1.64 1.146583748e+01 1.146583748e+01 3.576325305e+01 3.576325305e+01 1.618181730e+00 1.618181730e+00 4.032404925e+01 4.032404925e+01 1.66 1.046286619e+01 1.046286619e+01 3.346282470e+01 3.346282470e+01 1.219568851e+00 1.219568851e+00 3.779925902e+01 3.779925902e+01 1.68 9.509710986e+00 9.509710986e+00 3.127196449e+01 3.127196449e+01 8.415536860e-01 8.415536860e-01 3.539467283e+01 3.539467283e+01 1.70 8.604296697e+00 8.604296697e+00 2.918604810e+01 2.918604810e+01 4.833875063e-01 4.833875063e-01 3.310515026e+01 3.310515026e+01 1.72 7.744628199e+00 7.744628199e+00 2.720063398e+01 2.720063398e+01 1.443404341e-01 1.443404341e-01 3.092575911e+01 3.092575911e+01 1.74 6.928787341e+00 6.928787341e+00 2.531145638e+01 2.531145638e+01 -1.762986757e-01 -1.762986757e-01 2.885176730e+01 2.885176730e+01 1.76 6.154930030e+00 6.154930030e+00 2.351441871e+01 2.351441871e+01 -4.792223740e-01 -4.792223740e-01 2.687863492e+01 2.687863492e+01 1.78 5.421283417e+00 5.421283417e+00 2.180558709e+01 2.180558709e+01 -7.651047821e-01 -7.651047821e-01 2.500200671e+01 2.500200671e+01 1.80 4.726143198e+00 4.726143198e+00 2.018118416e+01 2.018118416e+01 -1.034601781e+00 -1.034601781e+00 2.321770478e+01 2.321770478e+01 1.82 4.067871027e+00 4.067871027e+00 1.863758314e+01 1.863758314e+01 -1.288351217e+00 -1.288351217e+00 2.152172160e+01 2.152172160e+01 1.84 3.444892030e+00 3.444892030e+00 1.717130205e+01 1.717130205e+01 -1.526973122e+00 -1.526973122e+00 1.991021329e+01 1.991021329e+01 1.86 2.855692413e+00 2.855692413e+00 1.577899823e+01 1.577899823e+01 -1.751069961e+00 -1.751069961e+00 1.837949315e+01 1.837949315e+01 1.88 2.298817172e+00 2.298817172e+00 1.445746297e+01 1.445746297e+01 -1.961226877e+00 -1.961226877e+00 1.692602543e+01 1.692602543e+01 1.90 1.772867883e+00 1.772867883e+00 1.320361642e+01 1.320361642e+01 -2.158011964e+00 -2.158011964e+00 1.554641942e+01 1.554641942e+01 1.92 1.276500584e+00 1.276500584e+00 1.201450263e+01 1.201450263e+01 -2.341976540e+00 -2.341976540e+00 1.423742361e+01 1.423742361e+01 1.94 8.084237421e-01 8.084237421e-01 1.088728480e+01 1.088728480e+01 -2.513655435e+00 -2.513655435e+00 1.299592027e+01 1.299592027e+01 1.96 3.673962856e-01 3.673962856e-01 9.819240713e+00 9.819240713e+00 -2.673567285e+00 -2.673567285e+00 1.181892007e+01 1.181892007e+01 1.98 -4.777427313e-02 -4.777427313e-02 8.807758315e+00 8.807758315e+00 -2.822214834e+00 -2.822214834e+00 1.070355703e+01 1.070355703e+01 2.00 -4.382336520e-01 -4.382336520e-01 7.850331487e+00 7.850331487e+00 -2.960085239e+00 -2.960085239e+00 9.647083589e+00 9.647083589e+00 2.02 -8.050825445e-01 -8.050825445e-01 6.944555952e+00 6.944555952e+00 -3.087650387e+00 -3.087650387e+00 8.646865920e+00 8.646865920e+00 2.04 -1.149378295e+00 -1.149378295e+00 6.088125343e+00 6.088125343e+00 -3.205367204e+00 -3.205367204e+00 7.700379384e+00 7.700379384e+00 2.06 -1.472136513e+00 -1.472136513e+00 5.278827419e+00 5.278827419e+00 -3.313677978e+00 -3.313677978e+00 6.805204193e+00 6.805204193e+00 2.08 -1.774332630e+00 -1.774332630e+00 4.514540423e+00 4.514540423e+00 -3.413010681e+00 -3.413010681e+00 5.959021219e+00 5.959021219e+00 2.10 -2.056903393e+00 -2.056903393e+00 3.793229571e+00 3.793229571e+00 -3.503779288e+00 -3.503779288e+00 5.159607984e+00 5.159607984e+00 2.12 -2.320748304e+00 -2.320748304e+00 3.112943676e+00 3.112943676e+00 -3.586384098e+00 -3.586384098e+00 4.404834799e+00 4.404834799e+00 2.14 -2.566731009e+00 -2.566731009e+00 2.471811902e+00 2.471811902e+00 -3.661211803e+00 -3.661211803e+00 3.692661046e+00 3.692661046e+00 2.16 -2.795680632e+00 -2.795680632e+00 1.868040629e+00 1.868040629e+00 -3.728633692e+00 -3.728633692e+00 3.021131622e+00 3.021131622e+00 2.18 -3.008393060e+00 -3.008393060e+00 1.299910451e+00 1.299910451e+00 -3.789016589e+00 -3.789016589e+00 2.388373509e+00 2.388373509e+00 2.20 -3.205632185e+00 -3.205632185e+00 7.657732696e-01 7.657732696e-01 -3.842707227e+00 -3.842707227e+00 1.792592480e+00 1.792592480e+00 2.22 -3.388131093e+00 -3.388131093e+00 2.640495129e-01 2.640495129e-01 -3.890041746e+00 -3.890041746e+00 1.232069940e+00 1.232069940e+00 2.24 -3.556593218e+00 -3.556593218e+00 -2.067745529e-01 -2.067745529e-01 -3.931345154e+00 -3.931345154e+00 7.051598847e-01 7.051598847e-01 2.26 -3.711693447e+00 -3.711693447e+00 -6.481494037e-01 -6.481494037e-01 -3.966931018e+00 -3.966931018e+00 2.102859787e-01 2.102859787e-01 2.28 -3.854079187e+00 -3.854079187e+00 -1.061464743e+00 -1.061464743e+00 -3.997101777e+00 -3.997101777e+00 -2.540612473e-01 -2.540612473e-01 2.30 -3.984371395e+00 -3.984371395e+00 -1.448051893e+00 -1.448051893e+00 -4.022149045e+00 -4.022149045e+00 -6.893270942e-01 -6.893270942e-01 2.32 -4.103165569e+00 -4.103165569e+00 -1.809186096e+00 -1.809186096e+00 -4.042353919e+00 -4.042353919e+00 -1.096895284e+00 -1.096895284e+00 2.34 -4.211032702e+00 -4.211032702e+00 -2.146088726e+00 -2.146088726e+00 -4.057987274e+00 -4.057987274e+00 -1.478090447e+00 -1.478090447e+00 2.36 -4.308520203e+00 -4.308520203e+00 -2.459929422e+00 -2.459929422e+00 -4.069310062e+00 -4.069310062e+00 -1.834180516e+00 -1.834180516e+00 2.38 -4.396152785e+00 -4.396152785e+00 -2.751828133e+00 -2.751828133e+00 -4.076573602e+00 -4.076573602e+00 -2.166379016e+00 -2.166379016e+00 2.40 -4.474433318e+00 -4.474433318e+00 -3.022857093e+00 -3.022857093e+00 -4.080019865e+00 -4.080019865e+00 -2.475847279e+00 -2.475847279e+00 2.42 -4.543843658e+00 -4.543843658e+00 -3.274042715e+00 -3.274042715e+00 -4.079881753e+00 -4.079881753e+00 -2.763696556e+00 -2.763696556e+00 2.44 -4.604845435e+00 -4.604845435e+00 -3.506367414e+00 -3.506367414e+00 -4.076383377e+00 -4.076383377e+00 -3.030990057e+00 -3.030990057e+00 2.46 -4.657880827e+00 -4.657880827e+00 -3.720771366e+00 -3.720771366e+00 -4.069740317e+00 -4.069740317e+00 -3.278744905e+00 -3.278744905e+00 2.48 -4.703373291e+00 -4.703373291e+00 -3.918154192e+00 -3.918154192e+00 -4.060159886e+00 -4.060159886e+00 -3.507934016e+00 -3.507934016e+00 2.50 -4.741728278e+00 -4.741728278e+00 -4.099376580e+00 -4.099376580e+00 -4.047841370e+00 -4.047841370e+00 -3.719487900e+00 -3.719487900e+00 2.52 -4.773333922e+00 -4.773333922e+00 -4.265261851e+00 -4.265261851e+00 -4.032976269e+00 -4.032976269e+00 -3.914296400e+00 -3.914296400e+00 2.54 -4.798561695e+00 -4.798561695e+00 -4.416597457e+00 -4.416597457e+00 -4.015748512e+00 -4.015748512e+00 -4.093210350e+00 -4.093210350e+00 2.56 -4.817767051e+00 -4.817767051e+00 -4.554136426e+00 -4.554136426e+00 -3.996334659e+00 -3.996334659e+00 -4.257043179e+00 -4.257043179e+00 2.58 -4.831290037e+00 -4.831290037e+00 -4.678598749e+00 -4.678598749e+00 -3.974886771e+00 -3.974886771e+00 -4.406572444e+00 -4.406572444e+00 2.60 -4.839455888e+00 -4.839455888e+00 -4.790672718e+00 -4.790672718e+00 -3.951423937e+00 -3.951423937e+00 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