# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Fe-Ni # implementation = 2025--Sharifi-H--Fe-Ni--LAMMPS--ipr1 # composition = FeNi # 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 6.392233046e+02 6.392233046e+02 nan nan 0.80 nan nan nan nan 5.839044863e+02 5.839044863e+02 nan nan 0.82 nan nan nan nan 5.340200341e+02 5.340200341e+02 nan nan 0.84 nan nan nan nan 4.889621064e+02 4.889621064e+02 nan nan 0.86 nan nan nan nan 4.481997605e+02 4.481997605e+02 nan nan 0.88 nan nan nan nan 4.112681843e+02 4.112681843e+02 nan nan 0.90 6.032709424e+02 6.032709424e+02 nan nan 3.777595385e+02 3.777595385e+02 nan nan 0.92 5.532669747e+02 5.532669747e+02 nan nan 3.473151662e+02 3.473151662e+02 nan nan 0.94 5.079597431e+02 5.079597431e+02 nan nan 3.196189455e+02 3.196189455e+02 nan nan 0.96 4.668630105e+02 4.668630105e+02 nan nan 2.943937265e+02 2.943937265e+02 nan nan 0.98 4.303801149e+02 4.303801149e+02 7.716139819e+02 7.716139819e+02 2.719514599e+02 2.719514599e+02 nan nan 1.00 3.982634519e+02 3.982634519e+02 7.093688345e+02 7.093688345e+02 2.521659245e+02 2.521659245e+02 7.782375224e+02 7.782375224e+02 1.02 3.694985460e+02 3.694985460e+02 6.531633181e+02 6.531633181e+02 2.343954427e+02 2.343954427e+02 7.202382904e+02 7.202382904e+02 1.04 3.433429360e+02 3.433429360e+02 6.019670042e+02 6.019670042e+02 2.181756381e+02 2.181756381e+02 6.666525107e+02 6.666525107e+02 1.06 3.192591293e+02 3.192591293e+02 5.550001089e+02 5.550001089e+02 2.031750011e+02 2.031750011e+02 6.168762127e+02 6.168762127e+02 1.08 2.968635642e+02 2.968635642e+02 5.116732162e+02 5.116732162e+02 1.891611787e+02 1.891611787e+02 5.704585551e+02 5.704585551e+02 1.10 2.758867046e+02 2.758867046e+02 4.715399115e+02 4.715399115e+02 1.759747047e+02 1.759747047e+02 5.270621779e+02 5.270621779e+02 1.12 2.561421430e+02 2.561421430e+02 4.342599511e+02 4.342599511e+02 1.635087369e+02 1.635087369e+02 4.864324433e+02 4.864324433e+02 1.14 2.375028912e+02 2.375028912e+02 3.995708800e+02 3.995708800e+02 1.516935729e+02 1.516935729e+02 4.483738242e+02 4.483738242e+02 1.16 2.198833694e+02 2.198833694e+02 3.672663804e+02 3.672663804e+02 1.404849449e+02 1.404849449e+02 4.127320021e+02 4.127320021e+02 1.18 2.032259194e+02 2.032259194e+02 3.371799794e+02 3.371799794e+02 1.298553052e+02 1.298553052e+02 3.793805239e+02 3.793805239e+02 1.20 1.874908484e+02 1.874908484e+02 3.091729521e+02 3.091729521e+02 1.197874382e+02 1.197874382e+02 3.482110299e+02 3.482110299e+02 1.22 1.726492208e+02 1.726492208e+02 2.831254973e+02 2.831254973e+02 1.102698790e+02 1.102698790e+02 3.191262691e+02 3.191262691e+02 1.24 1.586777700e+02 1.586777700e+02 2.589304388e+02 2.589304388e+02 1.012937097e+02 1.012937097e+02 2.920352640e+02 2.920352640e+02 1.26 1.455554224e+02 1.455554224e+02 2.364888443e+02 2.364888443e+02 9.285040886e+01 9.285040886e+01 2.668501058e+02 2.668501058e+02 1.28 1.332610360e+02 1.332610360e+02 2.157070943e+02 2.157070943e+02 8.493050227e+01 8.493050227e+01 2.434839732e+02 2.434839732e+02 1.30 1.217720374e+02 1.217720374e+02 1.964950185e+02 1.964950185e+02 7.752279233e+01 7.752279233e+01 2.218500460e+02 2.218500460e+02 1.32 1.110637110e+02 1.110637110e+02 1.787648078e+02 1.787648078e+02 7.061400328e+01 7.061400328e+01 2.018610587e+02 2.018610587e+02 1.34 1.011089499e+02 1.011089499e+02 1.624304732e+02 1.624304732e+02 6.418871663e+01 6.418871663e+01 1.834292973e+02 1.834292973e+02 1.36 9.187831997e+01 9.187831997e+01 1.474076796e+02 1.474076796e+02 5.822950287e+01 5.822950287e+01 1.664668856e+02 1.664668856e+02 1.38 8.334032880e+01 8.334032880e+01 1.336138205e+02 1.336138205e+02 5.271717585e+01 5.271717585e+01 1.508862447e+02 1.508862447e+02 1.40 7.546181420e+01 7.546181420e+01 1.209682347e+02 1.209682347e+02 4.763111564e+01 4.763111564e+01 1.366006379e+02 1.366006379e+02 1.42 6.820836912e+01 6.820836912e+01 1.093924957e+02 1.093924957e+02 4.294962182e+01 4.294962182e+01 1.235247416e+02 1.235247416e+02 1.44 6.154475558e+01 6.154475558e+01 9.881072702e+01 9.881072702e+01 3.865026963e+01 3.865026963e+01 1.115751988e+02 1.115751988e+02 1.46 5.543533214e+01 5.543533214e+01 8.914990267e+01 8.914990267e+01 3.471024970e+01 3.471024970e+01 1.006711227e+02 1.006711227e+02 1.48 4.984448617e+01 4.984448617e+01 8.034011399e+01 8.034011399e+01 3.110667966e+01 3.110667966e+01 9.073453448e+01 9.073453448e+01 1.50 4.473703313e+01 4.473703313e+01 7.231478898e+01 7.231478898e+01 2.781688024e+01 2.781688024e+01 8.169071608e+01 8.169071608e+01 1.52 4.007855984e+01 4.007855984e+01 6.501085894e+01 6.501085894e+01 2.481861275e+01 2.481861275e+01 7.346847795e+01 7.346847795e+01 1.54 3.583570959e+01 3.583570959e+01 5.836887064e+01 5.836887064e+01 2.209027748e+01 2.209027748e+01 6.600037033e+01 6.600037033e+01 1.56 3.197641069e+01 3.197641069e+01 5.233304236e+01 5.233304236e+01 1.961107164e+01 1.961107164e+01 5.922282578e+01 5.922282578e+01 1.58 2.847005227e+01 2.847005227e+01 4.685127289e+01 4.685127289e+01 1.736111222e+01 1.736111222e+01 5.307623576e+01 5.307623576e+01 1.60 2.528761113e+01 2.528761113e+01 4.187510672e+01 4.187510672e+01 1.532152610e+01 1.532152610e+01 4.750496784e+01 4.750496784e+01 1.62 2.240173574e+01 2.240173574e+01 3.735966256e+01 3.735966256e+01 1.347451089e+01 1.347451089e+01 4.245733012e+01 4.245733012e+01 1.64 1.978679273e+01 1.978679273e+01 3.326352902e+01 3.326352902e+01 1.180337033e+01 1.180337033e+01 3.788549161e+01 3.788549161e+01 1.66 1.741888085e+01 1.741888085e+01 2.954863288e+01 2.954863288e+01 1.029252747e+01 1.029252747e+01 3.374536606e+01 3.374536606e+01 1.68 1.527581862e+01 1.527581862e+01 2.618008971e+01 2.618008971e+01 8.927519927e+00 8.927519927e+00 2.999646805e+01 2.999646805e+01 1.70 1.333710978e+01 1.333710978e+01 2.312603981e+01 2.312603981e+01 7.694980032e+00 7.694980032e+00 2.660174723e+01 2.660174723e+01 1.72 1.158389132e+01 1.158389132e+01 2.035746929e+01 2.035746929e+01 6.582602940e+00 6.582602940e+00 2.352740691e+01 2.352740691e+01 1.74 9.998868422e+00 9.998868422e+00 1.784798973e+01 1.784798973e+01 5.579105785e+00 5.579105785e+00 2.074271306e+01 2.074271306e+01 1.76 8.566239218e+00 8.566239218e+00 1.557360648e+01 1.557360648e+01 4.674179318e+00 4.674179318e+00 1.821979673e+01 1.821979673e+01 1.78 7.271612869e+00 7.271612869e+00 1.351248271e+01 1.351248271e+01 3.858434466e+00 3.858434466e+00 1.593345427e+01 1.593345427e+01 1.80 6.101923613e+00 6.101923613e+00 1.164476920e+01 1.164476920e+01 3.123345105e+00 3.123345105e+00 1.386094821e+01 1.386094821e+01 1.82 5.045342428e+00 5.045342428e+00 9.952473275e+00 9.952473275e+00 2.461194311e+00 2.461194311e+00 1.198182154e+01 1.198182154e+01 1.84 4.091188678e+00 4.091188678e+00 8.419324644e+00 8.419324644e+00 1.865017853e+00 1.865017853e+00 1.027771285e+01 1.027771285e+01 1.86 3.229842893e+00 3.229842893e+00 7.030641580e+00 7.030641580e+00 1.328547137e+00 1.328547137e+00 8.732179765e+00 8.732179765e+00 1.88 2.452661603e+00 2.452661603e+00 5.773201179e+00 5.773201179e+00 8.461534045e-01 8.461534045e-01 7.330528952e+00 7.330528952e+00 1.90 1.751895532e+00 1.751895532e+00 4.635117832e+00 4.635117832e+00 4.127940935e-01 4.127940935e-01 6.059652554e+00 6.059652554e+00 1.92 1.120611360e+00 1.120611360e+00 3.605726353e+00 3.605726353e+00 2.396149875e-02 2.396149875e-02 4.907869364e+00 4.907869364e+00 1.94 5.526100128e-01 5.526100128e-01 2.675461331e+00 2.675461331e+00 -3.243709628e-01 -3.243709628e-01 3.864749882e+00 3.864749882e+00 1.96 4.229079227e-02 4.229079227e-02 1.835665343e+00 1.835665343e+00 -6.358386488e-01 -6.358386488e-01 2.920880133e+00 2.920880133e+00 1.98 -4.154600024e-01 -4.154600024e-01 1.078430773e+00 1.078430773e+00 -9.137593268e-01 -9.137593268e-01 2.067661468e+00 2.067661468e+00 2.00 -8.253151601e-01 -8.253151601e-01 3.965295568e-01 3.965295568e-01 -1.161163332e+00 -1.161163332e+00 1.297229195e+00 1.297229195e+00 2.02 -1.191544252e+00 -1.191544252e+00 -2.166450814e-01 -2.166450814e-01 -1.380818178e+00 -1.380818178e+00 6.023902566e-01 6.023902566e-01 2.04 -1.518048189e+00 -1.518048189e+00 -7.671320008e-01 -7.671320008e-01 -1.575251123e+00 -1.575251123e+00 -2.343394722e-02 -2.343394722e-02 2.06 -1.808390737e+00 -1.808390737e+00 -1.260450811e+00 -1.260450811e+00 -1.746769751e+00 -1.746769751e+00 -5.862599045e-01 -5.862599045e-01 2.08 -2.065827345e+00 -2.065827345e+00 -1.701646347e+00 -1.701646347e+00 -1.897480784e+00 -1.897480784e+00 -1.091590499e+00 -1.091590499e+00 2.10 -2.293331554e+00 -2.293331554e+00 -2.095329399e+00 -2.095329399e+00 -2.029307336e+00 -2.029307336e+00 -1.544458194e+00 -1.544458194e+00 2.12 -2.493619083e+00 -2.493619083e+00 -2.445713847e+00 -2.445713847e+00 -2.144004630e+00 -2.144004630e+00 -1.949464628e+00 -1.949464628e+00 2.14 -2.669169899e+00 -2.669169899e+00 -2.756650364e+00 -2.756650364e+00 -2.243174407e+00 -2.243174407e+00 -2.310817319e+00 -2.310817319e+00 2.16 -2.822248414e+00 -2.822248414e+00 -3.031656511e+00 -3.031656511e+00 -2.328278110e+00 -2.328278110e+00 -2.632363274e+00 -2.632363274e+00 2.18 -2.954921915e+00 -2.954921915e+00 -3.273940516e+00 -3.273940516e+00 -2.400648913e+00 -2.400648913e+00 -2.917619675e+00 -2.917619675e+00 2.20 -3.069077469e+00 -3.069077469e+00 -3.486421739e+00 -3.486421739e+00 -2.461502754e+00 -2.461502754e+00 -3.169802025e+00 -3.169802025e+00 2.22 -3.166437375e+00 -3.166437375e+00 -3.671768369e+00 -3.671768369e+00 -2.511948416e+00 -2.511948416e+00 -3.391849874e+00 -3.391849874e+00 2.24 -3.248573281e+00 -3.248573281e+00 -3.832420692e+00 -3.832420692e+00 -2.552996739e+00 -2.552996739e+00 -3.586450331e+00 -3.586450331e+00 2.26 -3.316919137e+00 -3.316919137e+00 -3.970610398e+00 -3.970610398e+00 -2.585569066e+00 -2.585569066e+00 -3.756059627e+00 -3.756059627e+00 2.28 -3.372783015e+00 -3.372783015e+00 -4.088378231e+00 -4.088378231e+00 -2.610504957e+00 -2.610504957e+00 -3.902922814e+00 -3.902922814e+00 2.30 -3.417357933e+00 -3.417357933e+00 -4.187590139e+00 -4.187590139e+00 -2.628569246e+00 -2.628569246e+00 -4.029091778e+00 -4.029091778e+00 2.32 -3.451731771e+00 -3.451731771e+00 -4.269952098e+00 -4.269952098e+00 -2.640458500e+00 -2.640458500e+00 -4.136441758e+00 -4.136441758e+00 2.34 -3.476896324e+00 -3.476896324e+00 -4.337023647e+00 -4.337023647e+00 -2.646806925e+00 -2.646806925e+00 -4.226686421e+00 -4.226686421e+00 2.36 -3.493755594e+00 -3.493755594e+00 -4.390230303e+00 -4.390230303e+00 -2.648191767e+00 -2.648191767e+00 -4.301391672e+00 -4.301391672e+00 2.38 -3.503133382e+00 -3.503133382e+00 -4.430874933e+00 -4.430874933e+00 -2.645138258e+00 -2.645138258e+00 -4.361988114e+00 -4.361988114e+00 2.40 -3.505780218e+00 -3.505780218e+00 -4.460148147e+00 -4.460148147e+00 -2.638124125e+00 -2.638124125e+00 -4.409782038e+00 -4.409782038e+00 2.42 -3.502382353e+00 -3.502382353e+00 -4.479141353e+00 -4.479141353e+00 -2.627585487e+00 -2.627585487e+00 -4.445968341e+00 -4.445968341e+00 2.44 -3.493572306e+00 -3.493572306e+00 -4.488861802e+00 -4.488861802e+00 -2.613923795e+00 -2.613923795e+00 -4.471642170e+00 -4.471642170e+00 2.46 -3.479926285e+00 -3.479926285e+00 -4.490230059e+00 -4.490230059e+00 -2.597504020e+00 -2.597504020e+00 -4.487803812e+00 -4.487803812e+00 2.48 -3.461967532e+00 -3.461967532e+00 -4.484085302e+00 -4.484085302e+00 -2.578656807e+00 -2.578656807e+00 -4.495366400e+00 -4.495366400e+00 2.50 -3.440171026e+00 -3.440171026e+00 -4.471192364e+00 -4.471192364e+00 -2.557681532e+00 -2.557681532e+00 -4.495163406e+00 -4.495163406e+00 2.52 -3.414967767e+00 -3.414967767e+00 -4.452248171e+00 -4.452248171e+00 -2.534849087e+00 -2.534849087e+00 -4.487955499e+00 -4.487955499e+00 2.54 -3.386748709e+00 -3.386748709e+00 -4.427887641e+00 -4.427887641e+00 -2.510404436e+00 -2.510404436e+00 -4.474436827e+00 -4.474436827e+00 2.56 -3.355868333e+00 -3.355868333e+00 -4.398689067e+00 -4.398689067e+00 -2.484568930e+00 -2.484568930e+00 -4.455240745e+00 -4.455240745e+00 2.58 -3.322647920e+00 -3.322647920e+00 -4.365179042e+00 -4.365179042e+00 -2.457544495e+00 -2.457544495e+00 -4.430945063e+00 -4.430945063e+00 2.60 -3.287378531e+00 -3.287378531e+00 -4.327836968e+00 -4.327836968e+00 -2.429530490e+00 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