# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2008--Sa-I-Lee-B--Fe-Ti # implementation = 2008--Sa-I--Fe-Ti--LAMMPS--ipr1 # composition = Fe # 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 2024-11-27 r A1--Cu--fcc A15--beta-W A2--W--bcc A3'--alpha-La--d A3--Mg--hcp A4--C--dc A5--beta-Sn A6--In--bct A7--alpha-As Ah--alpha-Po--sc 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 nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan 2.469054916e+02 nan nan nan nan 0.78 nan nan nan nan nan 2.306465232e+02 nan nan nan nan 0.80 nan nan nan nan nan 2.154072643e+02 nan nan 2.839886201e+02 nan 0.82 nan nan nan nan nan 2.011239819e+02 nan nan 2.631926267e+02 nan 0.84 nan nan nan nan nan 1.877370445e+02 nan nan 2.438496391e+02 nan 0.86 nan nan nan nan nan 1.751906436e+02 nan nan 2.258597598e+02 nan 0.88 nan 3.850363124e+02 nan nan nan 1.634325350e+02 3.333881807e+02 nan 2.091299356e+02 2.872529719e+02 0.90 nan 3.570535156e+02 nan nan nan 1.524137993e+02 3.098734881e+02 nan 1.935734867e+02 2.676985959e+02 0.92 nan 3.309701355e+02 nan nan nan 1.420886188e+02 2.879246433e+02 nan 1.791096702e+02 2.494029139e+02 0.94 nan 3.066626691e+02 nan nan nan 1.324140714e+02 2.674403231e+02 nan 1.656632721e+02 2.322867636e+02 0.96 nan 2.840153757e+02 3.785099528e+02 nan nan 1.233499381e+02 2.483256496e+02 nan 1.531642282e+02 2.162759208e+02 0.98 3.753382392e+02 2.629198035e+02 3.530797821e+02 3.753307939e+02 3.753233486e+02 1.148585252e+02 2.304917851e+02 3.520300350e+02 1.415472712e+02 2.013007913e+02 1.00 3.511834260e+02 2.432743439e+02 3.292441941e+02 3.511758658e+02 3.511683056e+02 1.069044985e+02 2.138555515e+02 3.288200227e+02 1.307516017e+02 1.872961223e+02 1.02 3.284744315e+02 2.249838121e+02 3.069073971e+02 3.284667605e+02 3.284590894e+02 9.945472867e+01 1.983390744e+02 3.070312527e+02 1.207205820e+02 1.742007316e+02 1.04 3.071286111e+02 2.079590539e+02 2.859791657e+02 3.071208329e+02 3.071130548e+02 9.247814819e+01 1.838694484e+02 2.865806412e+02 1.114014512e+02 1.619572539e+02 1.06 2.870678789e+02 1.921165743e+02 2.663745262e+02 2.870599970e+02 2.870521151e+02 8.594561784e+01 1.703784243e+02 2.673897916e+02 1.027450596e+02 1.505119027e+02 1.08 2.682184639e+02 1.773781898e+02 2.480134593e+02 2.682104814e+02 2.682024990e+02 7.982980237e+01 1.578021153e+02 2.493847376e+02 9.470562135e+01 1.398142482e+02 1.10 2.505106785e+02 1.636707005e+02 2.308206202e+02 2.505025983e+02 2.504945182e+02 7.410505478e+01 1.460807216e+02 2.324957000e+02 8.724048465e+01 1.298170072e+02 1.12 2.338786988e+02 1.509255821e+02 2.147250727e+02 2.338705236e+02 2.338623485e+02 6.874730838e+01 1.351582725e+02 2.166568573e+02 8.030991689e+01 1.204758480e+02 1.14 2.182603575e+02 1.390786970e+02 1.996600390e+02 2.182520896e+02 2.182438219e+02 6.373397632e+01 1.249823842e+02 2.018061272e+02 7.387690517e+01 1.117492059e+02 1.16 2.035969461e+02 1.280700220e+02 1.855626634e+02 2.035885879e+02 2.035802298e+02 5.904385782e+01 1.155040333e+02 1.878849610e+02 6.790697035e+01 1.035981117e+02 1.18 1.898330290e+02 1.178433927e+02 1.723737881e+02 1.898245826e+02 1.898161362e+02 5.465705071e+01 1.066773439e+02 1.748381489e+02 6.236799379e+01 9.598602997e+01 1.20 1.769162667e+02 1.083462633e+02 1.600377428e+02 1.769077340e+02 1.768992013e+02 5.055486980e+01 9.845938865e+01 1.626136348e+02 5.723005605e+01 8.887870729e+01 1.22 1.647972476e+02 9.952948155e+01 1.485021447e+02 1.647886304e+02 1.647800134e+02 4.671977067e+01 9.081000197e+01 1.511623425e+02 5.246528661e+01 8.224403074e+01 1.24 1.534293301e+02 9.134707585e+01 1.377177106e+02 1.534206303e+02 1.534119305e+02 4.313527854e+01 8.369160477e+01 1.404380098e+02 4.804772395e+01 7.605189456e+01 1.26 1.427684920e+02 8.375605690e+01 1.276380792e+02 1.427597112e+02 1.427509304e+02 3.978592174e+01 7.706904060e+01 1.303970331e+02 4.395318513e+01 7.027407543e+01 1.28 1.327731883e+02 7.671623036e+01 1.182196429e+02 1.327643280e+02 1.327554678e+02 3.665716964e+01 7.090942182e+01 1.209983188e+02 4.015914442e+01 6.488411540e+01 1.30 1.234042161e+02 7.019002130e+01 1.094213894e+02 1.233952779e+02 1.233863397e+02 3.373537449e+01 6.518198550e+01 1.122031442e+02 3.664462012e+01 5.985721214e+01 1.32 1.146245869e+02 6.414230931e+01 1.012047524e+02 1.146155722e+02 1.146065576e+02 3.100771711e+01 5.985795841e+01 1.039750247e+02 3.339006917e+01 5.517011605e+01 1.34 1.063994062e+02 5.854027362e+01 9.353346989e+01 1.063903165e+02 1.063812268e+02 2.846215608e+01 5.491043042e+01 9.627958901e+01 3.037728903e+01 5.080103374e+01 1.36 9.869575842e+01 5.335324776e+01 8.637345144e+01 9.868659500e+01 9.867743163e+01 2.608738017e+01 5.031423598e+01 8.908446107e+01 2.758932619e+01 4.672953756e+01 1.38 9.148259869e+01 4.855258312e+01 7.969265192e+01 9.147336299e+01 9.146412733e+01 2.387276376e+01 4.604584292e+01 8.235914785e+01 2.501039096e+01 4.293648069e+01 1.40 8.473065031e+01 4.411152081e+01 7.346095298e+01 8.472134368e+01 8.471203708e+01 2.180832519e+01 4.208324837e+01 7.607493383e+01 2.262577811e+01 3.940391760e+01 1.42 7.841230739e+01 4.000507156e+01 6.765005102e+01 7.840293118e+01 7.839355500e+01 1.988468765e+01 3.840588118e+01 7.020478095e+01 2.042179286e+01 3.611502932e+01 1.44 7.250154300e+01 3.620990282e+01 6.223335150e+01 7.249209856e+01 7.248265415e+01 1.809304259e+01 3.499451049e+01 6.472323413e+01 1.838568202e+01 3.305405350e+01 1.46 6.697382202e+01 3.270423303e+01 5.718586923e+01 6.696431072e+01 6.695479945e+01 1.642511540e+01 3.183116010e+01 5.960633193e+01 1.650556976e+01 3.020621877e+01 1.48 6.180601878e+01 2.946773226e+01 5.248413427e+01 6.179644198e+01 6.178686522e+01 1.487313325e+01 2.889902819e+01 5.483152204e+01 1.477039778e+01 2.755768307e+01 1.50 5.697633896e+01 2.648142913e+01 4.810610325e+01 5.696669807e+01 5.695705721e+01 1.342979488e+01 2.618241220e+01 5.037758149e+01 1.316986958e+01 2.509547596e+01 1.52 5.246424586e+01 2.372762343e+01 4.403107560e+01 5.245454229e+01 5.244483876e+01 1.208824234e+01 2.366663831e+01 4.622454122e+01 1.169439848e+01 2.280744438e+01 1.54 4.825039053e+01 2.118980423e+01 4.023961474e+01 4.824062574e+01 4.823086099e+01 1.084203440e+01 2.133799555e+01 4.235361474e+01 1.033505926e+01 2.068220191e+01 1.56 4.431654568e+01 1.885257303e+01 3.671347356e+01 4.430672116e+01 4.429689668e+01 9.685121624e+00 1.918367394e+01 3.874713083e+01 9.083543013e+00 1.870908105e+01 1.58 4.064554314e+01 1.670157179e+01 3.343552428e+01 4.063566042e+01 4.062577773e+01 8.611822999e+00 1.719170662e+01 3.538846981e+01 7.932115154e+00 1.687808852e+01 1.60 3.722121469e+01 1.472341539e+01 3.038969230e+01 3.721127535e+01 3.720133603e+01 7.616803924e+00 1.535091561e+01 3.226200348e+01 6.873576206e+00 1.517986331e+01 1.62 3.402833612e+01 1.290562835e+01 2.756089376e+01 3.401834178e+01 3.400834746e+01 6.695055597e+00 1.365086101e+01 2.935303824e+01 5.901225323e+00 1.360563734e+01 1.64 3.105257431e+01 1.123658554e+01 2.493497684e+01 3.104252665e+01 3.103247901e+01 5.841875628e+00 1.208179347e+01 2.664776150e+01 5.008826265e+00 1.214719860e+01 1.66 2.828043717e+01 9.705456607e+00 2.249866627e+01 2.827033791e+01 2.826023869e+01 5.052849829e+00 1.063460960e+01 2.413319094e+01 4.190575689e+00 1.079685646e+01 1.68 2.569922625e+01 8.302153910e+00 2.023951113e+01 2.568907721e+01 2.567892820e+01 4.323835091e+00 9.300810257e+00 2.179712670e+01 3.441073605e+00 9.547409233e+00 1.70 2.329699205e+01 7.017283729e+00 1.814583562e+01 2.328679508e+01 2.327659814e+01 3.650943308e+00 8.072461466e+00 1.962810611e+01 2.755295837e+00 8.392113714e+00 1.72 2.106249161e+01 5.842100590e+00 1.620669270e+01 2.105224864e+01 2.104200571e+01 3.030526252e+00 6.942157850e+00 1.761536110e+01 2.128568353e+00 7.324656576e+00 1.74 1.898514856e+01 4.768464480e+00 1.441182041e+01 1.897486161e+01 1.896457468e+01 2.459161369e+00 5.902988366e+00 1.574877783e+01 1.556543356e+00 6.339127585e+00 1.76 1.705501527e+01 3.788800781e+00 1.275160069e+01 1.704468640e+01 1.703435757e+01 1.933638399e+00 4.948504217e+00 1.401885871e+01 1.035176983e+00 5.429994432e+00 1.78 1.526273706e+01 2.896062749e+00 1.121702063e+01 1.525236844e+01 1.524199985e+01 1.450946810e+00 4.072688832e+00 1.241668645e+01 5.607085213e-01 4.592079140e+00 1.80 1.359951842e+01 2.083696402e+00 9.799635925e+00 1.358911229e+01 1.357870619e+01 1.008263973e+00 3.269929734e+00 1.093389019e+01 1.296410507e-01 3.820535926e+00 1.82 1.205709108e+01 1.345607662e+00 8.491536540e+00 1.204664977e+01 1.203620849e+01 6.029440376e-01 2.534992235e+00 9.562613524e+00 -2.612766100e-01 3.110830445e+00 1.84 1.062768382e+01 6.761315841e-01 7.285314299e+00 1.061720975e+01 1.060673570e+01 2.325074669e-01 1.862994784e+00 8.295484327e+00 -6.150667262e-01 2.458720302e+00 1.86 9.303993944e+00 7.000358479e-02 6.174032417e+00 9.293489620e+00 9.282985318e+00 -1.053688206e-01 1.249385907e+00 7.125586256e+00 -9.345383271e-01 1.860236775e+00 1.88 8.079160319e+00 -4.776674891e-01 5.151196785e+00 8.068628349e+00 8.058096399e+00 -4.128607244e-01 6.899226157e-01 6.046431906e+00 -1.222301824e+00 1.311667670e+00 1.90 6.946737949e+00 -9.714245447e-01 4.210728974e+00 6.936181038e+00 6.925624146e+00 -6.920056961e-01 1.806501994e-01 5.051937459e+00 -1.480782629e+00 8.095412367e-01 1.92 5.900673923e+00 -1.415485790e+00 3.346940809e+00 5.890094879e+00 5.879515855e+00 -9.447109639e-01 -2.821166766e-01 4.136398793e+00 -1.712233849e+00 3.506110822e-01 1.94 4.935284704e+00 -1.813766767e+00 2.554510444e+00 4.924686445e+00 4.914088204e+00 -1.172761288e+00 -7.018116730e-01 3.294468936e+00 -1.918748121e+00 -6.815798478e-02 1.96 4.045234687e+00 -2.169900944e+00 1.828459846e+00 4.034620237e+00 4.024005804e+00 -1.377826274e+00 -1.081633337e+00 2.521136808e+00 -2.102268641e+00 -4.496032361e-01 1.98 3.225515942e+00 -2.487258957e+00 1.164133616e+00 3.214888441e+00 3.204260957e+00 -1.561467266e+00 -1.424560595e+00 1.811707179e+00 -2.264599442e+00 -7.963764811e-01 2.00 2.471429109e+00 -2.768966605e+00 5.571790678e-01 2.460791813e+00 2.450154533e+00 -1.725143864e+00 -1.733367251e+00 1.161781777e+00 -2.407414973e+00 -1.110955750e+00 2.02 1.778565349e+00 -3.017921658e+00 3.527489442e-03 1.767921635e+00 1.757277935e+00 -1.870220072e+00 -2.010635546e+00 5.672414809e-01 -2.532269026e+00 -1.395656254e+00 2.04 1.142789306e+00 -3.236809563e+00 -5.006234847e-01 1.132142674e+00 1.121496057e+00 -1.997970127e+00 -2.258768851e+00 2.422953008e-02 -2.640603058e+00 -1.652640671e+00 2.06 5.602230253e-01 -3.428118115e+00 -9.588264487e-01 5.495771058e-01 5.389312007e-01 -2.109582709e+00 -2.480003533e+00 -4.708642948e-01 -2.733753946e+00 -1.883928791e+00 2.08 2.723078656e-02 -3.594151155e+00 -1.374399804e+00 1.658934065e-02 5.947908460e-03 -2.206166561e+00 -2.676420054e+00 -9.214185774e-01 -2.812961210e+00 -2.091406562e+00 2.10 -4.595952124e-01 -3.737041367e+00 -1.750442412e+00 -4.702282875e-01 -4.808613496e-01 -2.288767267e+00 -2.849953361e+00 -1.330594308e+00 -2.879373736e+00 -2.276834578e+00 2.12 -9.034483586e-01 -3.858762219e+00 -2.089847356e+00 -9.140690261e-01 -9.246896812e-01 -2.358347403e+00 -3.002402585e+00 -1.701348110e+00 -2.934055987e+00 -2.441856033e+00 2.14 -1.307320370e+00 -3.961139115e+00 -2.395314888e+00 -1.317924449e+00 -1.328528516e+00 -2.415809908e+00 -3.135440131e+00 -2.036444708e+00 -2.977994224e+00 -2.588004194e+00 2.16 -1.674013311e+00 -4.045859792e+00 -2.669364592e+00 -1.684596473e+00 -1.695179623e+00 -2.461997344e+00 -3.250620160e+00 -2.338468655e+00 -3.012101352e+00 -2.716709397e+00 2.18 -2.006150926e+00 -4.114484033e+00 -2.914346802e+00 -2.016708689e+00 -2.027266442e+00 -2.497696093e+00 -3.349386534e+00 -2.609835386e+00 -3.037222382e+00 -2.829305617e+00 2.20 -2.306189321e+00 -4.168452720e+00 -3.132453340e+00 -2.316717049e+00 -2.327244766e+00 -2.523640411e+00 -3.433080229e+00 -2.852801617e+00 -3.054139090e+00 -2.927036625e+00 2.22 -2.576427041e+00 -4.209096276e+00 -3.325727596e+00 -2.586919934e+00 -2.597412818e+00 -2.540516366e+00 -3.502946276e+00 -3.069475141e+00 -3.063574409e+00 -3.011061760e+00 2.24 -2.819014569e+00 -4.237642545e+00 -3.496073996e+00 -2.829467663e+00 -2.839920749e+00 -2.548965673e+00 -3.560140243e+00 -3.261824046e+00 -3.066196536e+00 -3.082461346e+00 2.26 -3.035963276e+00 -4.255224127e+00 -3.645266895e+00 -3.046371437e+00 -3.056779590e+00 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