# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Starikov-S-Smirnova-D-Pradhan-T-et-al--Fe # implementation = 2021--Starikov-S--Fe--LAMMPS--ipr1 # composition = FenmFe # 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 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 nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan 0.84 nan nan nan nan 2.750728331e+03 2.750728331e+03 nan nan 0.86 nan nan nan nan 2.750472864e+03 2.750472864e+03 nan nan 0.88 nan nan nan nan 2.750324187e+03 2.750324187e+03 nan nan 0.90 nan nan nan nan 2.750275697e+03 2.750275697e+03 nan nan 0.92 nan nan nan nan 2.750294868e+03 2.750294868e+03 nan nan 0.94 2.751131545e+03 2.751131545e+03 nan nan 2.750296254e+03 2.750296254e+03 nan nan 0.96 2.750860806e+03 2.750860806e+03 nan nan 2.750255920e+03 2.750255920e+03 nan nan 0.98 2.750605112e+03 2.750605112e+03 nan nan 2.750244647e+03 2.750244647e+03 nan nan 1.00 2.750416070e+03 2.750416070e+03 nan nan 2.750283171e+03 2.750283171e+03 nan nan 1.02 2.750309484e+03 2.750309484e+03 nan nan 2.750323626e+03 2.750323626e+03 nan nan 1.04 2.750275563e+03 2.750275563e+03 nan nan 2.750356766e+03 2.750356766e+03 nan nan 1.06 2.750292453e+03 2.750292453e+03 nan nan 2.750397421e+03 2.750397421e+03 nan nan 1.08 2.750301298e+03 2.750301298e+03 2.751309085e+03 2.751309085e+03 2.750433821e+03 2.750433821e+03 2.761606957e+03 2.761606957e+03 1.10 2.750271607e+03 2.750271607e+03 2.751333306e+03 2.751333306e+03 2.750436100e+03 2.750436100e+03 2.761819461e+03 2.761819461e+03 1.12 2.750242551e+03 2.750242551e+03 2.751316586e+03 2.751316586e+03 2.750366747e+03 2.750366747e+03 2.761446600e+03 2.761446600e+03 1.14 2.750254704e+03 2.750254704e+03 2.751225388e+03 2.751225388e+03 2.750251037e+03 2.750251037e+03 2.760946603e+03 2.760946603e+03 1.16 2.750293809e+03 2.750293809e+03 2.751083232e+03 2.751083232e+03 2.750121468e+03 2.750121468e+03 2.760727593e+03 2.760727593e+03 1.18 2.750326786e+03 2.750326786e+03 2.750937542e+03 2.750937542e+03 2.749994731e+03 2.749994731e+03 2.760531180e+03 2.760531180e+03 1.20 2.750355468e+03 2.750355468e+03 2.750809572e+03 2.750809572e+03 2.749860928e+03 2.749860928e+03 2.760141999e+03 2.760141999e+03 1.22 2.750389692e+03 2.750389692e+03 2.750692376e+03 2.750692376e+03 2.749706678e+03 2.749706678e+03 2.759631299e+03 2.759631299e+03 1.24 2.750424737e+03 2.750424737e+03 2.750558565e+03 2.750558565e+03 2.749531444e+03 2.749531444e+03 2.759075706e+03 2.759075706e+03 1.26 2.750441001e+03 2.750441001e+03 2.750379660e+03 2.750379660e+03 2.749335615e+03 2.749335615e+03 2.758569147e+03 2.758569147e+03 1.28 2.750407969e+03 2.750407969e+03 2.750168898e+03 2.750168898e+03 2.749133051e+03 2.749133051e+03 2.758142825e+03 2.758142825e+03 1.30 2.750337013e+03 2.750337013e+03 2.749956653e+03 2.749956653e+03 2.748938079e+03 2.748938079e+03 2.757718649e+03 2.757718649e+03 1.32 2.750230610e+03 2.750230610e+03 2.749777257e+03 2.749777257e+03 2.222764307e+03 2.222764307e+03 2.757157835e+03 2.757157835e+03 1.34 2.750118424e+03 2.750118424e+03 2.749640733e+03 2.749640733e+03 1.567953883e+03 1.567953883e+03 2.756588575e+03 2.756588575e+03 1.36 2.750008814e+03 2.750008814e+03 2.749532169e+03 2.749532169e+03 1.052729661e+03 1.052729661e+03 2.756160155e+03 2.756160155e+03 1.38 2.749895045e+03 2.749895045e+03 2.749431145e+03 2.749431145e+03 7.268974664e+02 7.268974664e+02 2.755916939e+03 2.755916939e+03 1.40 2.749768127e+03 2.749768127e+03 2.749326977e+03 2.749326977e+03 5.462329692e+02 5.462329692e+02 2.755855137e+03 2.755855137e+03 1.42 2.749625755e+03 2.749625755e+03 2.749225294e+03 2.749225294e+03 4.303207204e+02 4.303207204e+02 2.755852029e+03 2.755852029e+03 1.44 2.749463615e+03 2.749463615e+03 2.749136595e+03 2.749136595e+03 3.262595999e+02 3.262595999e+02 2.755784874e+03 2.755784874e+03 1.46 2.749291384e+03 2.749291384e+03 2.749071367e+03 2.749071367e+03 2.428921725e+02 2.428921725e+02 2.755651777e+03 2.755651777e+03 1.48 2.749115787e+03 2.749115787e+03 2.749033522e+03 2.749033522e+03 1.831733350e+02 1.831733350e+02 2.755380471e+03 2.755380471e+03 1.50 2.748946976e+03 2.748946976e+03 2.749024940e+03 2.749024940e+03 1.422039513e+02 1.422039513e+02 2.755045280e+03 2.755045280e+03 1.52 2.748800740e+03 2.748800740e+03 2.749041065e+03 2.749041065e+03 1.106108752e+02 1.106108752e+02 2.754667604e+03 2.754667604e+03 1.54 2.433930907e+03 2.433930907e+03 2.749076004e+03 2.749076004e+03 8.196262001e+01 8.196262001e+01 2.754286681e+03 2.754286681e+03 1.56 1.839513953e+03 1.839513953e+03 2.749122710e+03 2.749122710e+03 5.379370710e+01 5.379370710e+01 2.753934231e+03 2.753934231e+03 1.58 1.389365225e+03 1.389365225e+03 2.749161025e+03 2.749161025e+03 2.907983319e+01 2.907983319e+01 2.753594791e+03 2.753594791e+03 1.60 1.077886029e+03 1.077886029e+03 2.749198508e+03 2.749198508e+03 1.152847000e+01 1.152847000e+01 2.753244970e+03 2.753244970e+03 1.62 8.638418033e+02 8.638418033e+02 2.749230380e+03 2.749230380e+03 2.155000066e+00 2.155000066e+00 2.752899284e+03 2.752899284e+03 1.64 6.956740810e+02 6.956740810e+02 2.749256950e+03 2.749256950e+03 -1.335436118e+00 -1.335436118e+00 2.752570797e+03 2.752570797e+03 1.66 5.399799114e+02 5.399799114e+02 2.749275841e+03 2.749275841e+03 -2.140307986e+00 -2.140307986e+00 2.752272765e+03 2.752272765e+03 1.68 4.138874226e+02 4.138874226e+02 2.749282403e+03 2.749282403e+03 -2.168876704e+00 -2.168876704e+00 2.751987177e+03 2.751987177e+03 1.70 3.232838024e+02 3.232838024e+02 2.723095479e+03 2.723095479e+03 -2.150251288e+00 -2.150251288e+00 2.751698116e+03 2.751698116e+03 1.72 2.593730105e+02 2.593730105e+02 2.692499876e+03 2.692499876e+03 -2.312656821e+00 -2.312656821e+00 2.751408423e+03 2.751408423e+03 1.74 2.097956872e+02 2.097956872e+02 2.459319708e+03 2.459319708e+03 -2.577276455e+00 -2.577276455e+00 2.710072758e+03 2.710072758e+03 1.76 1.639768146e+02 1.639768146e+02 1.696018764e+03 1.696018764e+03 -2.763516946e+00 -2.763516946e+00 2.217428285e+03 2.217428285e+03 1.78 1.183049116e+02 1.183049116e+02 1.104370872e+03 1.104370872e+03 -2.893621408e+00 -2.893621408e+00 1.791637289e+03 1.791637289e+03 1.80 7.477252502e+01 7.477252502e+01 6.810652620e+02 6.810652620e+02 -2.980249126e+00 -2.980249126e+00 1.439629495e+03 1.439629495e+03 1.82 3.954000147e+01 3.954000147e+01 4.165994382e+02 4.165994382e+02 -3.014929065e+00 -3.014929065e+00 1.133290212e+03 1.133290212e+03 1.84 1.622062439e+01 1.622062439e+01 2.554837391e+02 2.554837391e+02 -3.008938050e+00 -3.008938050e+00 8.687184755e+02 8.687184755e+02 1.86 4.319644783e+00 4.319644783e+00 1.567989471e+02 1.567989471e+02 -2.988230036e+00 -2.988230036e+00 6.455180438e+02 6.455180438e+02 1.88 -8.825710229e-02 -8.825710229e-02 9.582412909e+01 9.582412909e+01 -2.988963056e+00 -2.988963056e+00 4.551698781e+02 4.551698781e+02 1.90 -1.167075502e+00 -1.167075502e+00 5.723919910e+01 5.723919910e+01 -3.013575776e+00 -3.013575776e+00 2.976216418e+02 2.976216418e+02 1.92 -1.427524642e+00 -1.427524642e+00 3.307410998e+01 3.307410998e+01 -3.059933225e+00 -3.059933225e+00 1.778543161e+02 1.778543161e+02 1.94 -1.704597407e+00 -1.704597407e+00 1.841808820e+01 1.841808820e+01 -3.116324745e+00 -3.116324745e+00 9.334918570e+01 9.334918570e+01 1.96 -2.111570246e+00 -2.111570246e+00 1.007255971e+01 1.007255971e+01 -3.165309799e+00 -3.165309799e+00 4.540089258e+01 4.540089258e+01 1.98 -2.489749169e+00 -2.489749169e+00 5.731466337e+00 5.731466337e+00 -3.188909118e+00 -3.188909118e+00 1.998910927e+01 1.998910927e+01 2.00 -2.744343619e+00 -2.744343619e+00 3.271256119e+00 3.271256119e+00 -3.180472226e+00 -3.180472226e+00 8.945493293e+00 8.945493293e+00 2.02 -2.951704176e+00 -2.951704176e+00 1.189016697e+00 1.189016697e+00 -3.149028883e+00 -3.149028883e+00 4.466952959e+00 4.466952959e+00 2.04 -3.065170903e+00 -3.065170903e+00 -2.638756579e-01 -2.638756579e-01 -3.100981851e+00 -3.100981851e+00 2.494790266e+00 2.494790266e+00 2.06 -3.107235101e+00 -3.107235101e+00 -1.385771472e+00 -1.385771472e+00 -3.060952451e+00 -3.060952451e+00 9.447917042e-01 9.447917042e-01 2.08 -3.089593712e+00 -3.089593712e+00 -2.151804848e+00 -2.151804848e+00 -3.039843658e+00 -3.039843658e+00 -3.427420057e-01 -3.427420057e-01 2.10 -3.055361795e+00 -3.055361795e+00 -2.625667507e+00 -2.625667507e+00 -3.034253211e+00 -3.034253211e+00 -1.334093324e+00 -1.334093324e+00 2.12 -3.058842183e+00 -3.058842183e+00 -2.910280367e+00 -2.910280367e+00 -3.044986603e+00 -3.044986603e+00 -2.032997183e+00 -2.032997183e+00 2.14 -3.081797919e+00 -3.081797919e+00 -3.079648263e+00 -3.079648263e+00 -3.070865001e+00 -3.070865001e+00 -2.496907810e+00 -2.496907810e+00 2.16 -3.098485530e+00 -3.098485530e+00 -3.183446868e+00 -3.183446868e+00 -3.104804715e+00 -3.104804715e+00 -2.793712945e+00 -2.793712945e+00 2.18 -3.091043128e+00 -3.091043128e+00 -3.254078545e+00 -3.254078545e+00 -3.136676759e+00 -3.136676759e+00 -2.979394471e+00 -2.979394471e+00 2.20 -3.057197757e+00 -3.057197757e+00 -3.307037263e+00 -3.307037263e+00 -3.154752284e+00 -3.154752284e+00 -3.091184998e+00 -3.091184998e+00 2.22 -3.015004089e+00 -3.015004089e+00 -3.343295745e+00 -3.343295745e+00 -3.166289786e+00 -3.166289786e+00 -3.160793087e+00 -3.160793087e+00 2.24 -2.976986276e+00 -2.976986276e+00 -3.364334273e+00 -3.364334273e+00 -3.171784779e+00 -3.171784779e+00 -3.219825309e+00 -3.219825309e+00 2.26 -2.948093310e+00 -2.948093310e+00 -3.378701098e+00 -3.378701098e+00 -3.167088945e+00 -3.167088945e+00 -3.287175103e+00 -3.287175103e+00 2.28 -2.918242067e+00 -2.918242067e+00 -3.399072136e+00 -3.399072136e+00 -3.146029093e+00 -3.146029093e+00 -3.349768911e+00 -3.349768911e+00 2.30 -2.870682098e+00 -2.870682098e+00 -3.435662837e+00 -3.435662837e+00 -3.101225099e+00 -3.101225099e+00 -3.396718146e+00 -3.396718146e+00 2.32 -2.792484732e+00 -2.792484732e+00 -3.492317164e+00 -3.492317164e+00 -3.027629705e+00 -3.027629705e+00 -3.428792176e+00 -3.428792176e+00 2.34 -2.672389858e+00 -2.672389858e+00 -3.556550986e+00 -3.556550986e+00 -2.920414032e+00 -2.920414032e+00 -3.458033414e+00 -3.458033414e+00 2.36 -2.513081453e+00 -2.513081453e+00 -3.610003477e+00 -3.610003477e+00 -2.778005558e+00 -2.778005558e+00 -3.489286766e+00 -3.489286766e+00 2.38 -2.335812791e+00 -2.335812791e+00 -3.642071425e+00 -3.642071425e+00 -2.612059021e+00 -2.612059021e+00 -3.522618066e+00 -3.522618066e+00 2.40 -2.172951964e+00 -2.172951964e+00 -3.650266064e+00 -3.650266064e+00 -2.531265000e+00 -2.531265000e+00 -3.554512127e+00 -3.554512127e+00 2.42 -2.104974363e+00 -2.104974363e+00 -3.632767096e+00 -3.632767096e+00 -2.500259356e+00 -2.500259356e+00 -3.583384182e+00 -3.583384182e+00 2.44 -2.118141186e+00 -2.118141186e+00 -3.601532173e+00 -3.601532173e+00 -2.482964588e+00 -2.482964588e+00 -3.607758612e+00 -3.607758612e+00 2.46 -2.160757727e+00 -2.160757727e+00 -3.571023504e+00 -3.571023504e+00 -2.478871716e+00 -2.478871716e+00 -3.626394647e+00 -3.626394647e+00 2.48 -2.235936423e+00 -2.235936423e+00 -3.542917670e+00 -3.542917670e+00 -2.483318624e+00 -2.483318624e+00 -3.637576046e+00 -3.637576046e+00 2.50 -2.364072270e+00 -2.364072270e+00 -3.511394566e+00 -3.511394566e+00 -2.489760755e+00 -2.489760755e+00 -3.639405357e+00 -3.639405357e+00 2.52 -2.464421290e+00 -2.464421290e+00 -3.477807634e+00 -3.477807634e+00 -2.496933059e+00 -2.496933059e+00 -3.632332561e+00 -3.632332561e+00 2.54 -2.518217096e+00 -2.518217096e+00 -3.442782780e+00 -3.442782780e+00 -2.503662397e+00 -2.503662397e+00 -3.617085321e+00 -3.617085321e+00 2.56 -2.559076446e+00 -2.559076446e+00 -3.407091295e+00 -3.407091295e+00 -2.508319521e+00 -2.508319521e+00 -3.591413314e+00 -3.591413314e+00 2.58 -2.583658653e+00 -2.583658653e+00 -3.370401921e+00 -3.370401921e+00 -2.509341276e+00 -2.509341276e+00 -3.553912863e+00 -3.553912863e+00 2.60 -2.582772066e+00 -2.582772066e+00 -3.331127862e+00 -3.331127862e+00 -2.503939568e+00 -2.503939568e+00 -3.505889422e+00 -3.505889422e+00 2.62 -2.545362861e+00 -2.545362861e+00 -3.286652450e+00 -3.286652450e+00 -2.490079594e+00 -2.490079594e+00 -3.452626165e+00 -3.452626165e+00 2.64 -2.461099083e+00 -2.461099083e+00 -3.235766209e+00 -3.235766209e+00 -2.465139489e+00 -2.465139489e+00 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-2.849541239e+00 -2.849541239e+00 2.80 -2.253783271e+00 -2.253783271e+00 -2.250913423e+00 -2.250913423e+00 -1.832328961e+00 -1.832328961e+00 -2.707455022e+00 -2.707455022e+00 2.82 -2.235845373e+00 -2.235845373e+00 -2.179668237e+00 -2.179668237e+00 -1.718552853e+00 -1.718552853e+00 -2.545941389e+00 -2.545941389e+00 2.84 -2.212786969e+00 -2.212786969e+00 -2.108784333e+00 -2.108784333e+00 -1.607648619e+00 -1.607648619e+00 -2.369737696e+00 -2.369737696e+00 2.86 -2.181352496e+00 -2.181352496e+00 -2.038642107e+00 -2.038642107e+00 -1.505996414e+00 -1.505996414e+00 -2.223834011e+00 -2.223834011e+00 2.88 -2.138895901e+00 -2.138895901e+00 -1.971125422e+00 -1.971125422e+00 -1.399086018e+00 -1.399086018e+00 -2.150815463e+00 -2.150815463e+00 2.90 -2.084166362e+00 -2.084166362e+00 -1.906916551e+00 -1.906916551e+00 -1.308143322e+00 -1.308143322e+00 -2.074488393e+00 -2.074488393e+00 2.92 -2.016356646e+00 -2.016356646e+00 -1.844376823e+00 -1.844376823e+00 -1.230914302e+00 -1.230914302e+00 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-1.015802619e+00 -1.015802619e+00 3.92 -6.918340349e-01 -6.918340349e-01 -1.027360332e+00 -1.027360332e+00 -3.038791998e-01 -3.038791998e-01 -1.010997243e+00 -1.010997243e+00 3.94 -6.861547999e-01 -6.861547999e-01 -1.017805354e+00 -1.017805354e+00 -3.025435626e-01 -3.025435626e-01 -1.008993483e+00 -1.008993483e+00 3.96 -6.872937930e-01 -6.872937930e-01 -1.013052408e+00 -1.013052408e+00 -3.033013074e-01 -3.033013074e-01 -1.010263321e+00 -1.010263321e+00 3.98 -6.944826915e-01 -6.944826915e-01 -1.014167257e+00 -1.014167257e+00 -3.065278997e-01 -3.065278997e-01 -1.015314554e+00 -1.015314554e+00 4.00 -7.066033262e-01 -7.066033262e-01 -1.021805497e+00 -1.021805497e+00 -3.124120653e-01 -3.124120653e-01 -1.024305873e+00 -1.024305873e+00 4.02 -7.215018056e-01 -7.215018056e-01 -1.034934335e+00 -1.034934335e+00 -3.203034648e-01 -3.203034648e-01 -1.035724262e+00 -1.035724262e+00 4.04 -7.379893116e-01 -7.379893116e-01 -1.053617786e+00 -1.053617786e+00 -3.301518295e-01 -3.301518295e-01 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