# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2026--Park-J-H-Jo-H-J-Ahn-H-H-et-al--Fe-Cu-As # implementation = 2026--Park-J-H--Fe-Cu-As--LAMMPS--ipr1 # composition = AsFe # 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 2026-06-16 r B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z B4--ZnS--wurtzit B4--ZnS--wurtzit L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan nan nan 0.66 nan nan nan nan 1.247944872e+02 1.247944872e+02 1.296408514e+02 1.296408514e+02 nan nan 0.68 nan nan nan nan 1.166376352e+02 1.166376352e+02 1.209051441e+02 1.209051441e+02 nan nan 0.70 nan nan nan nan 1.089879845e+02 1.089879845e+02 1.127283158e+02 1.127283158e+02 nan nan 0.72 nan nan nan nan 1.018130526e+02 1.018130526e+02 1.050752897e+02 1.050752897e+02 nan nan 0.74 nan nan nan nan 9.508255430e+01 9.508255430e+01 9.791289129e+01 9.791289129e+01 nan nan 0.76 nan nan nan nan 8.876824899e+01 8.876824899e+01 9.120982665e+01 9.120982665e+01 nan nan 0.78 1.830317018e+02 1.830317018e+02 nan nan 8.284379791e+01 8.284379791e+01 8.493664439e+01 8.493664439e+01 nan nan 0.80 1.713537540e+02 1.713537540e+02 nan nan 7.728463156e+01 7.728463156e+01 7.906568208e+01 7.906568208e+01 nan nan 0.82 1.603680620e+02 1.603680620e+02 nan nan 7.206782615e+01 7.206782615e+01 7.357100099e+01 7.357100099e+01 nan nan 0.84 1.500345124e+02 1.500345124e+02 3.211796144e+02 3.211796144e+02 6.717198863e+01 6.717198863e+01 6.842831209e+01 6.842831209e+01 nan nan 0.86 1.403153238e+02 1.403153238e+02 3.018403299e+02 3.018403299e+02 6.257714969e+01 6.257714969e+01 6.361489620e+01 6.361489620e+01 5.722619852e+02 5.722619852e+02 0.88 1.311749089e+02 1.311749089e+02 2.835743627e+02 2.835743627e+02 5.826466427e+01 5.826466427e+01 5.910952085e+01 5.910952085e+01 5.417637062e+02 5.417637062e+02 0.90 1.225797446e+02 1.225797446e+02 2.663254996e+02 2.663254996e+02 5.421711892e+01 5.421711892e+01 5.489235578e+01 5.489235578e+01 5.125569036e+02 5.125569036e+02 0.92 1.144982502e+02 1.144982502e+02 2.500403326e+02 2.500403326e+02 5.041824576e+01 5.041824576e+01 5.094488897e+01 5.094488897e+01 4.845768740e+02 4.845768740e+02 0.94 1.069006728e+02 1.069006728e+02 2.346681240e+02 2.346681240e+02 4.685284238e+01 4.685284238e+01 4.724984428e+01 4.724984428e+01 4.577651447e+02 4.577651447e+02 0.96 9.975897996e+01 9.975897996e+01 2.201606789e+02 2.201606789e+02 4.350669740e+01 4.350669740e+01 4.379110161e+01 4.379110161e+01 4.320689403e+02 4.320689403e+02 0.98 9.304675815e+01 9.304675815e+01 2.064722222e+02 2.064722222e+02 4.036652130e+01 4.036652130e+01 4.055362034e+01 4.055362034e+01 4.074406677e+02 4.074406677e+02 1.00 8.673911796e+01 8.673911796e+01 1.935592828e+02 1.935592828e+02 3.741988210e+01 3.741988210e+01 3.752336647e+01 3.752336647e+01 3.838375017e+02 3.838375017e+02 1.02 8.081260469e+01 8.081260469e+01 1.813805823e+02 1.813805823e+02 3.465514557e+01 3.465514557e+01 3.468724353e+01 3.468724353e+01 3.612211192e+02 3.612211192e+02 1.04 7.524511436e+01 7.524511436e+01 1.698969290e+02 1.698969290e+02 3.206141979e+01 3.206141979e+01 3.203302758e+01 3.203302758e+01 3.395575757e+02 3.395575757e+02 1.06 7.001581477e+01 7.001581477e+01 1.590711169e+02 1.590711169e+02 2.962850347e+01 2.962850347e+01 2.954930619e+01 2.954930619e+01 3.188172664e+02 3.188172664e+02 1.08 6.510507132e+01 6.510507132e+01 1.488678294e+02 1.488678294e+02 2.734683817e+01 2.734683817e+01 2.722542137e+01 2.722542137e+01 2.989748801e+02 2.989748801e+02 1.10 6.049437717e+01 6.049437717e+01 1.392535477e+02 1.392535477e+02 2.520746376e+01 2.520746376e+01 2.505141630e+01 2.505141630e+01 2.800092355e+02 2.800092355e+02 1.12 5.616628774e+01 5.616628774e+01 1.301964631e+02 1.301964631e+02 2.320197719e+01 2.320197719e+01 2.301798577e+01 2.301798577e+01 2.619029148e+02 2.619029148e+02 1.14 5.210435888e+01 5.210435888e+01 1.216663940e+02 1.216663940e+02 2.132249418e+01 2.132249418e+01 2.111643009e+01 2.111643009e+01 2.446416437e+02 2.446416437e+02 1.16 4.829308898e+01 4.829308898e+01 1.136347059e+02 1.136347059e+02 1.956161373e+01 1.956161373e+01 1.933861228e+01 1.933861228e+01 2.282134279e+02 2.282134279e+02 1.18 4.471786433e+01 4.471786433e+01 1.060742360e+02 1.060742360e+02 1.791238514e+01 1.791238514e+01 1.767691840e+01 1.767691840e+01 2.126075098e+02 2.126075098e+02 1.20 4.136490777e+01 4.136490777e+01 9.895922106e+01 9.895922106e+01 1.636827750e+01 1.636827750e+01 1.612422083e+01 1.612422083e+01 1.978132461e+02 1.978132461e+02 1.22 3.822123047e+01 3.822123047e+01 9.226522853e+01 9.226522853e+01 1.492315136e+01 1.492315136e+01 1.467384416e+01 1.467384416e+01 1.838190278e+02 1.838190278e+02 1.24 3.527458644e+01 3.527458644e+01 8.596909104e+01 8.596909104e+01 1.357123253e+01 1.357123253e+01 1.331953374e+01 1.331953374e+01 1.706113545e+02 1.706113545e+02 1.26 3.251342981e+01 3.251342981e+01 8.004884402e+01 8.004884402e+01 1.230708777e+01 1.230708777e+01 1.205542652e+01 1.205542652e+01 1.581741452e+02 1.581741452e+02 1.28 2.992687456e+01 2.992687456e+01 7.448366624e+01 7.448366624e+01 1.112560228e+01 1.112560228e+01 1.087602407e+01 1.087602407e+01 1.464883314e+02 1.464883314e+02 1.30 2.750465673e+01 2.750465673e+01 6.925382315e+01 6.925382315e+01 1.002195889e+01 1.002195889e+01 9.776167657e+00 9.776167657e+00 1.355317375e+02 1.355317375e+02 1.32 2.523709869e+01 2.523709869e+01 6.434061297e+01 6.434061297e+01 8.991618721e+00 8.991618721e+00 8.751015218e+00 8.751015218e+00 1.252792167e+02 1.252792167e+02 1.34 2.311507566e+01 2.311507566e+01 5.972631528e+01 5.972631528e+01 8.030303361e+00 8.030303361e+00 7.796019983e+00 7.796019983e+00 1.157029925e+02 1.157029925e+02 1.36 2.112998409e+01 2.112998409e+01 5.539414212e+01 5.539414212e+01 7.133978285e+00 7.133978285e+00 6.906910731e+00 6.906910731e+00 1.067731397e+02 1.067731397e+02 1.38 1.927371194e+01 1.927371194e+01 5.132819138e+01 5.132819138e+01 6.298837465e+00 6.298837465e+00 6.079673302e+00 6.079673302e+00 9.845814396e+01 9.845814396e+01 1.40 1.753861063e+01 1.753861063e+01 4.751340245e+01 4.751340245e+01 5.521288837e+00 5.521288837e+00 5.310532871e+00 5.310532871e+00 9.072548277e+01 9.072548277e+01 1.42 1.591746872e+01 1.591746872e+01 4.393551399e+01 4.393551399e+01 4.797939938e+00 4.797939938e+00 4.595935685e+00 4.595935685e+00 8.354218401e+01 8.354218401e+01 1.44 1.440348700e+01 1.440348700e+01 4.058102373e+01 4.058102373e+01 4.125582066e+00 4.125582066e+00 3.932527694e+00 3.932527694e+00 7.687533185e+01 7.687533185e+01 1.46 1.299025515e+01 1.299025515e+01 3.743715017e+01 3.743715017e+01 3.501169740e+00 3.501169740e+00 3.317125791e+00 3.317125791e+00 7.069250117e+01 7.069250117e+01 1.48 1.167172961e+01 1.167172961e+01 3.449179619e+01 3.449179619e+01 2.921790377e+00 2.921790377e+00 2.746676148e+00 2.746676148e+00 6.496211278e+01 6.496211278e+01 1.50 1.044221288e+01 1.044221288e+01 3.173351435e+01 3.173351435e+01 2.384618396e+00 2.384618396e+00 2.218195354e+00 2.218195354e+00 5.965370908e+01 5.965370908e+01 1.52 9.296333869e+00 9.296333869e+00 2.915147392e+01 2.915147392e+01 1.886850443e+00 1.886850443e+00 1.728695353e+00 1.728695353e+00 5.473815547e+01 5.473815547e+01 1.54 8.229029488e+00 8.229029488e+00 2.673542948e+01 2.673542948e+01 1.425625951e+00 1.425625951e+00 1.275102961e+00 1.275102961e+00 5.018777591e+01 5.018777591e+01 1.56 7.235527219e+00 7.235527219e+00 2.447569106e+01 2.447569106e+01 9.979487651e-01 9.979487651e-01 8.541961359e-01 8.541961359e-01 4.597643234e+01 4.597643234e+01 1.58 6.311328735e+00 6.311328735e+00 2.236309570e+01 2.236309570e+01 6.006371456e-01 6.006371456e-01 4.625867806e-01 4.625867806e-01 4.207955833e+01 4.207955833e+01 1.60 5.452194424e+00 5.452194424e+00 2.038898046e+01 2.038898046e+01 2.303342641e-01 2.303342641e-01 9.677792309e-02 9.677792309e-02 3.847415636e+01 3.847415636e+01 1.62 4.654128817e+00 4.654128817e+00 1.854515667e+01 1.854515667e+01 -1.163957612e-01 -1.163957612e-01 -2.466910616e-01 -2.466910616e-01 3.513876761e+01 3.513876761e+01 1.64 3.913366833e+00 3.913366833e+00 1.682388550e+01 1.682388550e+01 -4.428811725e-01 -4.428811725e-01 -5.710213145e-01 -5.710213145e-01 3.205342139e+01 3.205342139e+01 1.66 3.226360811e+00 3.226360811e+00 1.521785472e+01 1.521785472e+01 -7.520875785e-01 -7.520875785e-01 -8.788897846e-01 -8.788897846e-01 2.919957076e+01 2.919957076e+01 1.68 2.589768279e+00 2.589768279e+00 1.372015655e+01 1.372015655e+01 -1.046342967e+00 -1.046342967e+00 -1.172198845e+00 -1.172198845e+00 2.656001897e+01 2.656001897e+01 1.70 2.000440412e+00 2.000440412e+00 1.232426669e+01 1.232426669e+01 -1.327106325e+00 -1.327106325e+00 -1.451902879e+00 -1.451902879e+00 2.411884098e+01 2.411884098e+01 1.72 1.455411144e+00 1.455411144e+00 1.102402429e+01 1.102402429e+01 -1.594856639e+00 -1.594856639e+00 -1.717999371e+00 -1.717999371e+00 2.186130284e+01 2.186130284e+01 1.74 9.518868991e-01 9.518868991e-01 9.813612983e+00 9.813612983e+00 -1.849064249e+00 -1.849064249e+00 -1.969505715e+00 -1.969505715e+00 1.977378134e+01 1.977378134e+01 1.76 4.872368932e-01 4.872368932e-01 8.687542824e+00 8.687542824e+00 -2.088387653e+00 -2.088387653e+00 -2.204791947e+00 -2.204791947e+00 1.784368538e+01 1.784368538e+01 1.78 5.898398557e-02 5.898398557e-02 7.640633131e+00 7.640633131e+00 -2.311029088e+00 -2.311029088e+00 -2.422002202e+00 -2.422002202e+00 1.605938042e+01 1.605938042e+01 1.80 -3.352039535e-01 -3.352039535e-01 6.667996185e+00 6.667996185e+00 -2.515044861e+00 -2.515044861e+00 -2.619307412e+00 -2.619307412e+00 1.441011651e+01 1.441011651e+01 1.82 -6.975221978e-01 -6.975221978e-01 5.765021739e+00 5.765021739e+00 -2.698738442e+00 -2.698738442e+00 -2.795287472e+00 -2.795287472e+00 1.288596046e+01 1.288596046e+01 1.84 -1.030036856e+00 -1.030036856e+00 4.927362304e+00 4.927362304e+00 -2.860963400e+00 -2.860963400e+00 -2.949177143e+00 -2.949177143e+00 1.147773236e+01 1.147773236e+01 1.86 -1.334692140e+00 -1.334692140e+00 4.150919172e+00 4.150919172e+00 -3.001309086e+00 -3.001309086e+00 -3.080985180e+00 -3.080985180e+00 1.017694644e+01 1.017694644e+01 1.88 -1.613317221e+00 -1.613317221e+00 3.431829143e+00 3.431829143e+00 -3.120152270e+00 -3.120152270e+00 -3.191484858e+00 -3.191484858e+00 8.975756290e+00 8.975756290e+00 1.90 -1.867632709e+00 -1.867632709e+00 2.766451916e+00 2.766451916e+00 -3.218588193e+00 -3.218588193e+00 -3.282100003e+00 -3.282100003e+00 7.866904237e+00 7.866904237e+00 1.92 -2.099256766e+00 -2.099256766e+00 2.151358121e+00 2.151358121e+00 -3.298275804e+00 -3.298275804e+00 -3.354725938e+00 -3.354725938e+00 6.843674667e+00 6.843674667e+00 1.94 -2.309710887e+00 -2.309710887e+00 1.583317958e+00 1.583317958e+00 -3.361240564e+00 -3.361240564e+00 -3.411527492e+00 -3.411527492e+00 5.899851132e+00 5.899851132e+00 1.96 -2.500425350e+00 -2.500425350e+00 1.059290403e+00 1.059290403e+00 -3.409674897e+00 -3.409674897e+00 -3.454749267e+00 -3.454749267e+00 5.029676938e+00 5.029676938e+00 1.98 -2.672744373e+00 -2.672744373e+00 5.764129816e-01 5.764129816e-01 -3.445765486e+00 -3.445765486e+00 -3.486561099e+00 -3.486561099e+00 4.227818989e+00 4.227818989e+00 2.00 -2.827930981e+00 -2.827930981e+00 1.319920398e-01 1.319920398e-01 -3.471563196e+00 -3.471563196e+00 -3.508948853e+00 -3.508948853e+00 3.489334642e+00 3.489334642e+00 2.02 -2.967171601e+00 -2.967171601e+00 -2.765064656e-01 -2.765064656e-01 -3.488899501e+00 -3.488899501e+00 -3.523650353e+00 -3.523650353e+00 2.809641326e+00 2.809641326e+00 2.04 -3.091580409e+00 -3.091580409e+00 -6.514657183e-01 -6.514657183e-01 -3.499344327e+00 -3.499344327e+00 -3.532128491e+00 -3.532128491e+00 2.184488695e+00 2.184488695e+00 2.06 -3.202203432e+00 -3.202203432e+00 -9.951263354e-01 -9.951263354e-01 -3.502769072e+00 -3.502769072e+00 -3.534264232e+00 -3.534264232e+00 1.609933116e+00 1.609933116e+00 2.08 -3.300022423e+00 -3.300022423e+00 -1.309594240e+00 -1.309594240e+00 -3.491191375e+00 -3.491191375e+00 -3.523770996e+00 -3.523770996e+00 1.082314279e+00 1.082314279e+00 2.10 -3.385958529e+00 -3.385958529e+00 -1.596848122e+00 -1.596848122e+00 -3.482604938e+00 -3.482604938e+00 -3.516284822e+00 -3.516284822e+00 5.982337461e-01 5.982337461e-01 2.12 -3.460875746e+00 -3.460875746e+00 -1.858746513e+00 -1.858746513e+00 -3.476046191e+00 -3.476046191e+00 -3.509446416e+00 -3.509446416e+00 1.545352724e-01 1.545352724e-01 2.14 -3.525584193e+00 -3.525584193e+00 -2.097034492e+00 -2.097034492e+00 -3.466833048e+00 -3.466833048e+00 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