# 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--ipr2 # 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 -2.988566895e+00 -2.988566895e+00 4.551698781e+02 4.551698781e+02 1.90 -1.167075502e+00 -1.167075502e+00 5.723919910e+01 5.723919910e+01 -2.991431936e+00 -2.991431936e+00 2.976216418e+02 2.976216418e+02 1.92 -1.427524642e+00 -1.427524642e+00 3.307410998e+01 3.307410998e+01 -2.990373079e+00 -2.990373079e+00 1.778543161e+02 1.778543161e+02 1.94 -1.704597407e+00 -1.704597407e+00 1.841808820e+01 1.841808820e+01 -2.983565873e+00 -2.983565873e+00 9.334918570e+01 9.334918570e+01 1.96 -2.111570246e+00 -2.111570246e+00 1.007255971e+01 1.007255971e+01 -2.955149020e+00 -2.955149020e+00 4.540089258e+01 4.540089258e+01 1.98 -2.489749169e+00 -2.489749169e+00 5.731466337e+00 5.731466337e+00 -2.881809374e+00 -2.881809374e+00 1.998910927e+01 1.998910927e+01 2.00 -2.744343619e+00 -2.744343619e+00 3.271256119e+00 3.271256119e+00 -2.756377626e+00 -2.756377626e+00 8.945493293e+00 8.945493293e+00 2.02 -2.951704176e+00 -2.951704176e+00 1.189016697e+00 1.189016697e+00 -2.593046054e+00 -2.593046054e+00 4.466952959e+00 4.466952959e+00 2.04 -3.065170903e+00 -3.065170903e+00 -2.638756579e-01 -2.638756579e-01 -2.408617573e+00 -2.408617573e+00 2.494790266e+00 2.494790266e+00 2.06 -3.107235101e+00 -3.107235101e+00 -1.385771472e+00 -1.385771472e+00 -2.246797808e+00 -2.246797808e+00 9.447917042e-01 9.447917042e-01 2.08 -3.089593712e+00 -3.089593712e+00 -2.151804848e+00 -2.151804848e+00 -2.129692032e+00 -2.129692032e+00 -3.427420057e-01 -3.427420057e-01 2.10 -3.040073709e+00 -3.040073709e+00 -2.625667507e+00 -2.625667507e+00 -2.053384994e+00 -2.053384994e+00 -1.334093324e+00 -1.334093324e+00 2.12 -2.967189983e+00 -2.967189983e+00 -2.910280367e+00 -2.910280367e+00 -2.025036036e+00 -2.025036036e+00 -2.032997183e+00 -2.032997183e+00 2.14 -2.876309051e+00 -2.876309051e+00 -3.079648263e+00 -3.079648263e+00 -2.033315895e+00 -2.033315895e+00 -2.496907810e+00 -2.496907810e+00 2.16 -2.763589406e+00 -2.763589406e+00 -3.183446868e+00 -3.183446868e+00 -2.056396439e+00 -2.056396439e+00 -2.793712945e+00 -2.793712945e+00 2.18 -2.622912522e+00 -2.622912522e+00 -3.254078545e+00 -3.254078545e+00 -2.071509407e+00 -2.071509407e+00 -2.979394471e+00 -2.979394471e+00 2.20 -2.454635358e+00 -2.454635358e+00 -3.307037263e+00 -3.307037263e+00 -2.060241617e+00 -2.060241617e+00 -3.091184998e+00 -3.091184998e+00 2.22 -2.287435844e+00 -2.287435844e+00 -3.343295745e+00 -3.343295745e+00 -2.046047703e+00 -2.046047703e+00 -3.160793087e+00 -3.160793087e+00 2.24 -2.135706313e+00 -2.135706313e+00 -3.364334273e+00 -3.364334273e+00 -2.031796282e+00 -2.031796282e+00 -3.219825309e+00 -3.219825309e+00 2.26 -2.002411675e+00 -2.002411675e+00 -3.378701098e+00 -3.378701098e+00 -2.012952271e+00 -2.012952271e+00 -3.287175103e+00 -3.287175103e+00 2.28 -1.878582585e+00 -1.878582585e+00 -3.399072136e+00 -3.399072136e+00 -1.996285805e+00 -1.996285805e+00 -3.349768911e+00 -3.349768911e+00 2.30 -1.756372646e+00 -1.756372646e+00 -3.435662837e+00 -3.435662837e+00 -2.017613220e+00 -2.017613220e+00 -3.396718146e+00 -3.396718146e+00 2.32 -1.635956204e+00 -1.635956204e+00 -3.491434963e+00 -3.491434963e+00 -2.038431832e+00 -2.038431832e+00 -3.426376696e+00 -3.426376696e+00 2.34 -1.605567161e+00 -1.605567161e+00 -3.535122175e+00 -3.535122175e+00 -2.054964692e+00 -2.054964692e+00 -3.431577513e+00 -3.431577513e+00 2.36 -1.610663589e+00 -1.610663589e+00 -3.539984565e+00 -3.539984565e+00 -2.068107555e+00 -2.068107555e+00 -3.424758014e+00 -3.424758014e+00 2.38 -1.616797315e+00 -1.616797315e+00 -3.493757536e+00 -3.493757536e+00 -2.078629047e+00 -2.078629047e+00 -3.418832295e+00 -3.418832295e+00 2.40 -1.626563828e+00 -1.626563828e+00 -3.392587258e+00 -3.392587258e+00 -2.086919510e+00 -2.086919510e+00 -3.413121328e+00 -3.413121328e+00 2.42 -1.642306363e+00 -1.642306363e+00 -3.249702123e+00 -3.249702123e+00 -2.092937184e+00 -2.092937184e+00 -3.407571191e+00 -3.407571191e+00 2.44 -1.666253224e+00 -1.666253224e+00 -3.103487072e+00 -3.103487072e+00 -2.096476296e+00 -2.096476296e+00 -3.398698204e+00 -3.398698204e+00 2.46 -1.698116475e+00 -1.698116475e+00 -2.979674989e+00 -2.979674989e+00 -2.097176839e+00 -2.097176839e+00 -3.380725130e+00 -3.380725130e+00 2.48 -1.735174530e+00 -1.735174530e+00 -2.876853266e+00 -2.876853266e+00 -2.095021368e+00 -2.095021368e+00 -3.346535801e+00 -3.346535801e+00 2.50 -1.774778201e+00 -1.774778201e+00 -2.776881268e+00 -2.776881268e+00 -2.090551688e+00 -2.090551688e+00 -3.290699696e+00 -3.290699696e+00 2.52 -1.814554851e+00 -1.814554851e+00 -2.680148907e+00 -2.680148907e+00 -2.083918501e+00 -2.083918501e+00 -3.216219620e+00 -3.216219620e+00 2.54 -1.852225685e+00 -1.852225685e+00 -2.585968364e+00 -2.585968364e+00 -2.075347434e+00 -2.075347434e+00 -3.127554319e+00 -3.127554319e+00 2.56 -1.886503810e+00 -1.886503810e+00 -2.494303108e+00 -2.494303108e+00 -2.064742883e+00 -2.064742883e+00 -3.024346182e+00 -3.024346182e+00 2.58 -1.916311322e+00 -1.916311322e+00 -2.403478550e+00 -2.403478550e+00 -2.052178179e+00 -2.052178179e+00 -2.908484375e+00 -2.908484375e+00 2.60 -1.941377864e+00 -1.941377864e+00 -2.312451110e+00 -2.312451110e+00 -2.037292157e+00 -2.037292157e+00 -2.782892520e+00 -2.782892520e+00 2.62 -1.961942841e+00 -1.961942841e+00 -2.218534264e+00 -2.218534264e+00 -2.019538151e+00 -2.019538151e+00 -2.653011348e+00 -2.653011348e+00 2.64 -1.978987113e+00 -1.978987113e+00 -2.123948260e+00 -2.123948260e+00 -1.998317432e+00 -1.998317432e+00 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