# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cu-Cr-Mn # implementation = 2025--Sharifi-H--Cu-Cr-Mn--LAMMPS--ipr1 # composition = CuMn # 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 2025-07-01 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 1.118457976e+03 1.118457976e+03 nan nan 0.80 nan nan nan nan 1.019320379e+03 1.019320379e+03 nan nan 0.82 nan nan nan nan 9.293731977e+02 9.293731977e+02 nan nan 0.84 nan nan nan nan 8.477295143e+02 8.477295143e+02 nan nan 0.86 nan nan nan nan 7.735782177e+02 7.735782177e+02 nan nan 0.88 nan nan nan nan 7.061840760e+02 7.061840760e+02 nan nan 0.90 1.287884716e+03 1.287884716e+03 nan nan 6.448845847e+02 6.448845847e+02 nan nan 0.92 1.171528461e+03 1.171528461e+03 nan nan 5.890850389e+02 5.890850389e+02 nan nan 0.94 1.066119186e+03 1.066119186e+03 nan nan 5.383231023e+02 5.383231023e+02 nan nan 0.96 9.706383303e+02 9.706383303e+02 nan nan 4.938314490e+02 4.938314490e+02 nan nan 0.98 8.801493650e+02 8.801493650e+02 1.279998947e+03 1.279998947e+03 4.512914351e+02 4.512914351e+02 nan nan 1.00 7.922836237e+02 7.922836237e+02 1.159518649e+03 1.159518649e+03 4.080781322e+02 4.080781322e+02 1.144524776e+03 1.144524776e+03 1.02 7.093018518e+02 7.093018518e+02 1.044411847e+03 1.044411847e+03 3.656155447e+02 3.656155447e+02 1.036603883e+03 1.036603883e+03 1.04 6.324391089e+02 6.324391089e+02 9.367619429e+02 9.367619429e+02 3.250438828e+02 3.250438828e+02 9.349846629e+02 9.349846629e+02 1.06 5.622324094e+02 5.622324094e+02 8.376107690e+02 8.376107690e+02 2.871489872e+02 2.871489872e+02 8.405195611e+02 8.405195611e+02 1.08 4.987552517e+02 4.987552517e+02 7.473031294e+02 7.473031294e+02 2.523887576e+02 2.523887576e+02 7.537671057e+02 7.537671057e+02 1.10 4.436252050e+02 4.436252050e+02 6.657314852e+02 6.657314852e+02 2.209555290e+02 2.209555290e+02 6.748091001e+02 6.748091001e+02 1.12 3.963914482e+02 3.963914482e+02 5.925076573e+02 5.925076573e+02 1.928456818e+02 1.928456818e+02 6.034277594e+02 6.034277594e+02 1.14 3.544659730e+02 3.544659730e+02 5.270818043e+02 5.270818043e+02 1.679228389e+02 1.679228389e+02 5.394165490e+02 5.394165490e+02 1.16 3.165486409e+02 3.165486409e+02 4.688235042e+02 4.688235042e+02 1.459693287e+02 1.459693287e+02 4.824514577e+02 4.824514577e+02 1.18 2.820240890e+02 2.820240890e+02 4.170757277e+02 4.170757277e+02 1.267250232e+02 1.267250232e+02 4.316153620e+02 4.316153620e+02 1.20 2.506038543e+02 2.506038543e+02 3.711896966e+02 3.711896966e+02 1.099148691e+02 1.099148691e+02 3.861820224e+02 3.861820224e+02 1.22 2.221298317e+02 2.221298317e+02 3.305463551e+02 3.305463551e+02 9.526718029e+01 9.526718029e+01 3.455645695e+02 3.455645695e+02 1.24 1.964747947e+02 1.964747947e+02 2.945686169e+02 2.945686169e+02 8.252488543e+01 8.252488543e+01 3.092654231e+02 3.092654231e+02 1.26 1.734989644e+02 1.734989644e+02 2.627273663e+02 2.627273663e+02 7.145168849e+01 7.145168849e+01 2.768472581e+02 2.768472581e+02 1.28 1.530370730e+02 1.530370730e+02 2.345433185e+02 2.345433185e+02 6.183472094e+01 6.183472094e+01 2.479167638e+02 2.479167638e+02 1.30 1.349005090e+02 1.349005090e+02 2.095862151e+02 2.095862151e+02 5.348481631e+01 5.348481631e+01 2.221158921e+02 2.221158921e+02 1.32 1.188856133e+02 1.188856133e+02 1.874716859e+02 1.874716859e+02 4.623545216e+01 4.623545216e+01 1.991172524e+02 1.991172524e+02 1.34 1.047832776e+02 1.047832776e+02 1.683686126e+02 1.683686126e+02 3.994106927e+01 3.994106927e+01 1.786216576e+02 1.786216576e+02 1.36 9.238748814e+01 9.238748814e+01 1.523895190e+02 1.523895190e+02 3.447486231e+01 3.447486231e+01 1.603566155e+02 1.603566155e+02 1.38 8.150187042e+01 8.150187042e+01 1.384847577e+02 1.384847577e+02 2.972649523e+01 2.972649523e+01 1.440751159e+02 1.440751159e+02 1.40 7.194409354e+01 7.194409354e+01 1.260100321e+02 1.260100321e+02 2.560013125e+01 2.560013125e+01 1.295544093e+02 1.295544093e+02 1.42 6.354836943e+01 6.354836943e+01 1.146014803e+02 1.146014803e+02 2.201264747e+01 2.201264747e+01 1.165946528e+02 1.165946528e+02 1.44 5.616643338e+01 5.616643338e+01 1.040631105e+02 1.040631105e+02 1.889202446e+01 1.889202446e+01 1.050173778e+02 1.050173778e+02 1.46 4.966741959e+01 4.966741959e+01 9.429414434e+01 9.429414434e+01 1.617591372e+01 1.617591372e+01 9.466384765e+01 9.466384765e+01 1.48 4.393695402e+01 4.393695402e+01 8.524352715e+01 8.524352715e+01 1.381037214e+01 1.381037214e+01 8.544605403e+01 8.544605403e+01 1.50 3.887564733e+01 3.887564733e+01 7.688260188e+01 7.688260188e+01 1.174875129e+01 1.174875129e+01 7.775939370e+01 7.775939370e+01 1.52 3.439752194e+01 3.439752194e+01 6.918965411e+01 6.918965411e+01 9.950727083e+00 9.950727083e+00 7.122564319e+01 7.122564319e+01 1.54 3.042849606e+01 3.042849606e+01 6.214199023e+01 6.214199023e+01 8.381422145e+00 8.381422145e+00 6.543112482e+01 6.543112482e+01 1.56 2.690476255e+01 2.690476255e+01 5.571261565e+01 5.571261565e+01 7.010673780e+00 7.010673780e+00 6.012976134e+01 6.012976134e+01 1.58 2.377117654e+01 2.377117654e+01 4.986956439e+01 4.986956439e+01 5.812448221e+00 5.812448221e+00 5.518364345e+01 5.518364345e+01 1.60 2.098001824e+01 2.098001824e+01 4.457661860e+01 4.457661860e+01 4.764263733e+00 4.764263733e+00 5.052197361e+01 5.052197361e+01 1.62 1.848996433e+01 1.848996433e+01 3.979463582e+01 3.979463582e+01 3.846712969e+00 3.846712969e+00 4.611345467e+01 4.611345467e+01 1.64 1.626520040e+01 1.626520040e+01 3.548301664e+01 3.548301664e+01 3.043053520e+00 3.043053520e+00 4.194817927e+01 4.194817927e+01 1.66 1.427465539e+01 1.427465539e+01 3.160105718e+01 3.160105718e+01 2.338838607e+00 2.338838607e+00 3.802619108e+01 3.802619108e+01 1.68 1.249134205e+01 1.249134205e+01 2.810906629e+01 2.810906629e+01 1.721597114e+00 1.721597114e+00 3.435059895e+01 3.435059895e+01 1.70 1.089178874e+01 1.089178874e+01 2.496920801e+01 2.496920801e+01 1.180556626e+00 1.180556626e+00 3.092372908e+01 3.092372908e+01 1.72 9.455550298e+00 9.455550298e+00 2.214607837e+01 2.214607837e+01 7.064040737e-01 7.064040737e-01 2.774525039e+01 2.774525039e+01 1.74 8.164787351e+00 8.164787351e+00 1.960704954e+01 1.960704954e+01 2.910791758e-01 2.910791758e-01 2.481153182e+01 2.481153182e+01 1.76 7.003904538e+00 7.003904538e+00 1.732243035e+01 1.732243035e+01 -7.240052362e-02 -7.240052362e-02 2.211572780e+01 2.211572780e+01 1.78 5.959239846e+00 5.959239846e+00 1.526553740e+01 1.526553740e+01 -3.900616009e-01 -3.900616009e-01 1.964829766e+01 1.964829766e+01 1.80 5.018797915e+00 5.018797915e+00 1.341254223e+01 1.341254223e+01 -6.671330949e-01 -6.671330949e-01 1.739759070e+01 1.739759070e+01 1.82 4.172021215e+00 4.172021215e+00 1.174221562e+01 1.174221562e+01 -9.081848826e-01 -9.081848826e-01 1.535046357e+01 1.535046357e+01 1.84 3.409593912e+00 3.409593912e+00 1.023572444e+01 1.023572444e+01 -1.117203557e+00 -1.117203557e+00 1.349293021e+01 1.349293021e+01 1.86 2.723273956e+00 2.723273956e+00 8.876412687e+00 8.876412687e+00 -1.297676287e+00 -1.297676287e+00 1.181068351e+01 1.181068351e+01 1.88 2.105749478e+00 2.105749478e+00 7.649552185e+00 7.649552185e+00 -1.452676539e+00 -1.452676539e+00 1.028950517e+01 1.028950517e+01 1.90 1.550515920e+00 1.550515920e+00 6.542108145e+00 6.542108145e+00 -1.584920690e+00 -1.584920690e+00 8.915598256e+00 8.915598256e+00 1.92 1.051771044e+00 1.051771044e+00 5.542483075e+00 5.542483075e+00 -1.696815528e+00 -1.696815528e+00 7.675821548e+00 7.675821548e+00 1.94 6.043225468e-01 6.043225468e-01 4.640325981e+00 4.640325981e+00 -1.790500467e+00 -1.790500467e+00 6.557848613e+00 6.557848613e+00 1.96 2.034816624e-01 2.034816624e-01 3.826343780e+00 3.826343780e+00 -1.867901753e+00 -1.867901753e+00 5.550225398e+00 5.550225398e+00 1.98 -1.550221298e-01 -1.550221298e-01 3.092145453e+00 3.092145453e+00 -1.930774890e+00 -1.930774890e+00 4.642385191e+00 4.642385191e+00 2.00 -4.750813051e-01 -4.750813051e-01 2.430150498e+00 2.430150498e+00 -1.980718952e+00 -1.980718952e+00 3.824666823e+00 3.824666823e+00 2.02 -7.602432652e-01 -7.602432652e-01 1.833510828e+00 1.833510828e+00 -2.019187742e+00 -2.019187742e+00 3.088288974e+00 3.088288974e+00 2.04 -1.013740394e+00 -1.013740394e+00 1.296040074e+00 1.296040074e+00 -2.047500434e+00 -2.047500434e+00 2.425298970e+00 2.425298970e+00 2.06 -1.238517385e+00 -1.238517385e+00 8.121494669e-01 8.121494669e-01 -2.066851740e+00 -2.066851740e+00 1.828527723e+00 1.828527723e+00 2.08 -1.437256597e+00 -1.437256597e+00 3.767897925e-01 3.767897925e-01 -2.078321546e+00 -2.078321546e+00 1.291537457e+00 1.291537457e+00 2.10 -1.612400754e+00 -1.612400754e+00 -1.460108060e-02 -1.460108060e-02 -2.082883987e+00 -2.082883987e+00 8.085613443e-01 8.085613443e-01 2.12 -1.766173947e+00 -1.766173947e+00 -3.661457164e-01 -3.661457164e-01 -2.081416012e+00 -2.081416012e+00 3.744214101e-01 3.744214101e-01 2.14 -1.900600748e+00 -1.900600748e+00 -6.815700290e-01 -6.815700290e-01 -2.074902555e+00 -2.074902555e+00 -1.554740325e-02 -1.554740325e-02 2.16 -2.017523664e+00 -2.017523664e+00 -9.642472140e-01 -9.642472140e-01 -2.065978151e+00 -2.065978151e+00 -3.655497977e-01 -3.655497977e-01 2.18 -2.118619115e+00 -2.118619115e+00 -1.217244318e+00 -1.217244318e+00 -2.051092466e+00 -2.051092466e+00 -6.793762634e-01 -6.793762634e-01 2.20 -2.205412002e+00 -2.205412002e+00 -1.443334147e+00 -1.443334147e+00 -2.032421169e+00 -2.032421169e+00 -9.604446938e-01 -9.604446938e-01 2.22 -2.279289021e+00 -2.279289021e+00 -1.645019877e+00 -1.645019877e+00 -2.010921928e+00 -2.010921928e+00 -1.211837779e+00 -1.211837779e+00 2.24 -2.341510847e+00 -2.341510847e+00 -1.824566594e+00 -1.824566594e+00 -1.987039107e+00 -1.987039107e+00 -1.436336766e+00 -1.436336766e+00 2.26 -2.393223234e+00 -2.393223234e+00 -1.984030683e+00 -1.984030683e+00 -1.961166359e+00 -1.961166359e+00 -1.636451814e+00 -1.636451814e+00 2.28 -2.435467173e+00 -2.435467173e+00 -2.125271066e+00 -2.125271066e+00 -1.933651728e+00 -1.933651728e+00 -1.814449338e+00 -1.814449338e+00 2.30 -2.469188175e+00 -2.469188175e+00 -2.249967559e+00 -2.249967559e+00 -1.904802481e+00 -1.904802481e+00 -1.972376610e+00 -1.972376610e+00 2.32 -2.495244734e+00 -2.495244734e+00 -2.359639002e+00 -2.359639002e+00 -1.874889659e+00 -1.874889659e+00 -2.112083875e+00 -2.112083875e+00 2.34 -2.514416066e+00 -2.514416066e+00 -2.455659544e+00 -2.455659544e+00 -1.844152376e+00 -1.844152376e+00 -2.235244264e+00 -2.235244264e+00 2.36 -2.527409180e+00 -2.527409180e+00 -2.539273276e+00 -2.539273276e+00 -1.812801787e+00 -1.812801787e+00 -2.343371693e+00 -2.343371693e+00 2.38 -2.534865322e+00 -2.534865322e+00 -2.611607343e+00 -2.611607343e+00 -1.781024685e+00 -1.781024685e+00 -2.437836947e+00 -2.437836947e+00 2.40 -2.537365903e+00 -2.537365903e+00 -2.673683798e+00 -2.673683798e+00 -1.748986667e+00 -1.748986667e+00 -2.519884239e+00 -2.519884239e+00 2.42 -2.535419461e+00 -2.535419461e+00 -2.726405625e+00 -2.726405625e+00 -1.716822466e+00 -1.716822466e+00 -2.590628053e+00 -2.590628053e+00 2.44 -2.529409169e+00 -2.529409169e+00 -2.770489720e+00 -2.770489720e+00 -1.684599738e+00 -1.684599738e+00 -2.650985580e+00 -2.650985580e+00 2.46 -2.519669900e+00 -2.519669900e+00 -2.806572196e+00 -2.806572196e+00 -1.652368960e+00 -1.652368960e+00 -2.701773399e+00 -2.701773399e+00 2.48 -2.506515980e+00 -2.506515980e+00 -2.835247598e+00 -2.835247598e+00 -1.620180261e+00 -1.620180261e+00 -2.743746867e+00 -2.743746867e+00 2.50 -2.490242288e+00 -2.490242288e+00 -2.857072254e+00 -2.857072254e+00 -1.588082402e+00 -1.588082402e+00 -2.777609909e+00 -2.777609909e+00 2.52 -2.471125321e+00 -2.471125321e+00 -2.872567295e+00 -2.872567295e+00 -1.556121816e+00 -1.556121816e+00 -2.804017628e+00 -2.804017628e+00 2.54 -2.449424197e+00 -2.449424197e+00 -2.882221335e+00 -2.882221335e+00 -1.524341801e+00 -1.524341801e+00 -2.823577632e+00 -2.823577632e+00 2.56 -2.425381620e+00 -2.425381620e+00 -2.886492846e+00 -2.886492846e+00 -1.492781984e+00 -1.492781984e+00 -2.836854182e+00 -2.836854182e+00 2.58 -2.399224789e+00 -2.399224789e+00 -2.885812230e+00 -2.885812230e+00 -1.461478077e+00 -1.461478077e+00 -2.844371896e+00 -2.844371896e+00 2.60 -2.371166253e+00 -2.371166253e+00 -2.880583595e+00 -2.880583595e+00 -1.430461882e+00 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