# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Wu-C-Lee-B-J-Su-X--Ni-Cr-Fe # implementation = 2017--Wu-C--Ni-Cr-Fe--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 2022-05-24 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 3.460537546e+02 nan nan nan nan 0.68 nan nan nan nan nan 3.235742194e+02 nan nan nan nan 0.70 nan nan nan nan nan 3.025059990e+02 nan nan 4.138060010e+02 nan 0.72 nan nan nan nan nan 2.827598272e+02 nan nan 3.839694713e+02 nan 0.74 nan nan nan nan nan 2.642523052e+02 nan nan 3.562071309e+02 nan 0.76 nan nan nan nan nan 2.469054916e+02 nan nan 3.303764987e+02 nan 0.78 nan 5.583736914e+02 nan nan nan 2.306465232e+02 4.785038138e+02 nan 3.063448651e+02 4.070649151e+02 0.80 nan 5.187325085e+02 nan nan nan 2.154072643e+02 4.453825146e+02 nan 2.839886201e+02 3.798325245e+02 0.82 nan 4.817434659e+02 nan nan nan 2.011239819e+02 4.144465407e+02 nan 2.631926267e+02 3.543410141e+02 0.84 nan 4.472360327e+02 5.707308492e+02 nan nan 1.877370445e+02 3.855552518e+02 nan 2.438496391e+02 3.304811391e+02 0.86 5.558998099e+02 4.150502949e+02 5.333654340e+02 5.558931652e+02 5.558865205e+02 1.751906435e+02 3.585769220e+02 5.264511057e+02 2.258597598e+02 3.081504709e+02 0.88 5.210449435e+02 3.850363125e+02 4.983062752e+02 5.210381494e+02 5.210313553e+02 1.634325350e+02 3.333881808e+02 4.926702390e+02 2.091299356e+02 2.872529720e+02 0.90 4.882429602e+02 3.570535156e+02 4.654164858e+02 4.882360239e+02 4.882290877e+02 1.524137993e+02 3.098734882e+02 4.609238496e+02 1.935734867e+02 2.676985959e+02 0.92 4.573779298e+02 3.309701355e+02 4.345670527e+02 4.573708579e+02 4.573637860e+02 1.420886189e+02 2.879246433e+02 4.310944713e+02 1.791096702e+02 2.494029139e+02 0.94 4.283402543e+02 3.066626691e+02 4.056363962e+02 4.283330527e+02 4.283258511e+02 1.324140714e+02 2.674403231e+02 4.030711989e+02 1.656632721e+02 2.322867636e+02 0.96 4.010263322e+02 2.840153757e+02 3.785099528e+02 4.010190063e+02 4.010116804e+02 1.233499381e+02 2.483256496e+02 3.767493315e+02 1.531642282e+02 2.162759208e+02 0.98 3.753382392e+02 2.629198036e+02 3.530797822e+02 3.753307939e+02 3.753233486e+02 1.148585253e+02 2.304917851e+02 3.520300350e+02 1.415472713e+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 3.288200228e+02 1.307516017e+02 1.872961224e+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 3.071130547e+02 9.247814818e+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 2.870521152e+02 8.594561784e+01 1.703784243e+02 2.673897916e+02 1.027450596e+02 1.505119028e+02 1.08 2.682184639e+02 1.773781898e+02 2.480134593e+02 2.682104815e+02 2.682024990e+02 7.982980238e+01 1.578021153e+02 2.493847376e+02 9.470562136e+01 1.398142482e+02 1.10 2.505106785e+02 1.636707005e+02 2.308206202e+02 2.505025983e+02 2.504945182e+02 7.410505479e+01 1.460807216e+02 2.324957000e+02 8.724048466e+01 1.298170073e+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 7.387690518e+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 1.878849611e+02 6.790697036e+01 1.035981117e+02 1.18 1.898330291e+02 1.178433927e+02 1.723737881e+02 1.898245826e+02 1.898161363e+02 5.465705072e+01 1.066773439e+02 1.748381489e+02 6.236799380e+01 9.598602998e+01 1.20 1.769162667e+02 1.083462634e+02 1.600377428e+02 1.769077340e+02 1.768992013e+02 5.055486980e+01 9.845938865e+01 1.626136349e+02 5.723005605e+01 8.887870730e+01 1.22 1.647972476e+02 9.952948156e+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 9.134707586e+01 1.377177106e+02 1.534206303e+02 1.534119305e+02 4.313527854e+01 8.369160478e+01 1.404380098e+02 4.804772395e+01 7.605189456e+01 1.26 1.427684921e+02 8.375605691e+01 1.276380792e+02 1.427597112e+02 1.427509304e+02 3.978592175e+01 7.706904061e+01 1.303970331e+02 4.395318514e+01 7.027407543e+01 1.28 1.327731884e+02 7.671623036e+01 1.182196429e+02 1.327643281e+02 1.327554678e+02 3.665716965e+01 7.090942182e+01 1.209983188e+02 4.015914443e+01 6.488411541e+01 1.30 1.234042161e+02 7.019002131e+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 9.627958902e+01 3.037728903e+01 5.080103374e+01 1.36 9.869575843e+01 5.335324777e+01 8.637345146e+01 9.868659502e+01 9.867743165e+01 2.608738017e+01 5.031423598e+01 8.908446108e+01 2.758932619e+01 4.672953757e+01 1.38 9.148259870e+01 4.855258312e+01 7.969265193e+01 9.147336300e+01 9.146412734e+01 2.387276376e+01 4.604584292e+01 8.235914786e+01 2.501039096e+01 4.293648070e+01 1.40 8.473065031e+01 4.411152082e+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 7.020478094e+01 2.042179286e+01 3.611502931e+01 1.44 7.250154300e+01 3.620990282e+01 6.223335151e+01 7.249209856e+01 7.248265416e+01 1.809304259e+01 3.499451049e+01 6.472323413e+01 1.838568202e+01 3.305405351e+01 1.46 6.697382204e+01 3.270423303e+01 5.718586924e+01 6.696431073e+01 6.695479946e+01 1.642511540e+01 3.183116010e+01 5.960633193e+01 1.650556976e+01 3.020621878e+01 1.48 6.180601878e+01 2.946773226e+01 5.248413428e+01 6.179644198e+01 6.178686522e+01 1.487313325e+01 2.889902820e+01 5.483152204e+01 1.477039779e+01 2.755768308e+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 5.246424585e+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 4.825039054e+01 2.118980423e+01 4.023961474e+01 4.824062575e+01 4.823086100e+01 1.084203440e+01 2.133799555e+01 4.235361475e+01 1.033505926e+01 2.068220192e+01 1.56 4.431654569e+01 1.885257303e+01 3.671347356e+01 4.430672117e+01 4.429689668e+01 9.685121625e+00 1.918367394e+01 3.874713083e+01 9.083543016e+00 1.870908106e+01 1.58 4.064554315e+01 1.670157179e+01 3.343552429e+01 4.063566043e+01 4.062577774e+01 8.611823000e+00 1.719170662e+01 3.538846982e+01 7.932115155e+00 1.687808852e+01 1.60 3.722121469e+01 1.472341539e+01 3.038969230e+01 3.721127534e+01 3.720133603e+01 7.616803923e+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 6.695055598e+00 1.365086101e+01 2.935303824e+01 5.901225324e+00 1.360563734e+01 1.64 3.105257432e+01 1.123658554e+01 2.493497684e+01 3.104252665e+01 3.103247901e+01 5.841875630e+00 1.208179348e+01 2.664776150e+01 5.008826266e+00 1.214719860e+01 1.66 2.828043717e+01 9.705456610e+00 2.249866627e+01 2.827033792e+01 2.826023869e+01 5.052849830e+00 1.063460961e+01 2.413319095e+01 4.190575690e+00 1.079685646e+01 1.68 2.569922626e+01 8.302153911e+00 2.023951113e+01 2.568907721e+01 2.567892820e+01 4.323835092e+00 9.300810259e+00 2.179712670e+01 3.441073606e+00 9.547409234e+00 1.70 2.329699204e+01 7.017283729e+00 1.814583562e+01 2.328679508e+01 2.327659813e+01 3.650943407e+00 8.072461466e+00 1.962810611e+01 2.755295836e+00 8.392113712e+00 1.72 2.106249161e+01 5.842100591e+00 1.620669270e+01 2.105224865e+01 2.104200571e+01 3.030531303e+00 6.942157852e+00 1.761536110e+01 2.128568354e+00 7.324656578e+00 1.74 1.898514856e+01 4.768464482e+00 1.441182041e+01 1.897486161e+01 1.896457468e+01 2.459171903e+00 5.902988367e+00 1.574877784e+01 1.556543362e+00 6.339127587e+00 1.76 1.705501527e+01 3.788800783e+00 1.275160070e+01 1.704468641e+01 1.703435757e+01 1.933648690e+00 4.948504220e+00 1.401885871e+01 1.035177116e+00 5.429994434e+00 1.78 1.526273705e+01 2.896062748e+00 1.121702063e+01 1.525236844e+01 1.524199985e+01 1.450956849e+00 4.072688832e+00 1.241668645e+01 5.607087408e-01 4.592079139e+00 1.80 1.359951842e+01 2.083696403e+00 9.799635926e+00 1.358911229e+01 1.357870619e+01 1.008273756e+00 3.269929735e+00 1.093389019e+01 1.296412674e-01 3.820535926e+00 1.82 1.205709108e+01 1.345607662e+00 8.491536540e+00 1.204664978e+01 1.203620849e+01 6.029535596e-01 2.534992236e+00 9.562613526e+00 -2.612763969e-01 3.110830446e+00 1.84 1.062768383e+01 6.761315853e-01 7.285314303e+00 1.061720976e+01 1.060673571e+01 2.325167253e-01 1.862994786e+00 8.295484329e+00 -6.150665162e-01 2.458720304e+00 1.86 9.303993945e+00 7.000358517e-02 6.174032418e+00 9.293489622e+00 9.282985319e+00 -1.053598294e-01 1.249385908e+00 7.125586257e+00 -9.345381217e-01 1.860236776e+00 1.88 8.079160318e+00 -4.776674897e-01 5.151196784e+00 8.068628348e+00 8.058096398e+00 -4.128520013e-01 6.899226166e-01 6.046431904e+00 -1.222301623e+00 1.311667670e+00 1.90 6.946737950e+00 -9.714245438e-01 4.210728974e+00 6.936181038e+00 6.925624147e+00 -6.919972398e-01 1.806502137e-01 5.051937459e+00 -1.480782432e+00 8.095412369e-01 1.92 5.900673924e+00 -1.415485789e+00 3.346940810e+00 5.890094881e+00 5.879515857e+00 -9.447027735e-01 -2.821166557e-01 4.136398794e+00 -1.712233656e+00 3.506110831e-01 1.94 4.935284707e+00 -1.813766766e+00 2.554510446e+00 4.924686448e+00 4.914088207e+00 -1.172753362e+00 -7.018116519e-01 3.294468938e+00 -1.918747933e+00 -6.815798317e-02 1.96 4.045234686e+00 -2.169900944e+00 1.828459846e+00 4.034620236e+00 4.024005804e+00 -1.377818611e+00 -1.081633317e+00 2.521136809e+00 -2.102268458e+00 -4.496032362e-01 1.98 3.225515942e+00 -2.487258956e+00 1.164133616e+00 3.214888441e+00 3.204260957e+00 -1.561459862e+00 -1.424560575e+00 1.811707180e+00 -2.264599264e+00 -7.963764811e-01 2.00 2.471429109e+00 -2.768966605e+00 5.571790681e-01 2.460791813e+00 2.450154533e+00 -1.725136716e+00 -1.733367232e+00 1.161781778e+00 -2.407414800e+00 -1.110955750e+00 2.02 1.778565352e+00 -3.017921658e+00 3.527491363e-03 1.767921637e+00 1.757277938e+00 -1.870213176e+00 -2.010635527e+00 5.672414826e-01 -2.532268649e+00 -1.395656253e+00 2.04 1.142789307e+00 -3.236809563e+00 -5.006234841e-01 1.132142675e+00 1.121496058e+00 -1.997962836e+00 -2.258768833e+00 2.422953114e-02 -2.640458289e+00 -1.652640671e+00 2.06 5.602230256e-01 -3.428118115e+00 -9.588264483e-01 5.495771060e-01 5.389312009e-01 -2.107935151e+00 -2.480003515e+00 -4.708642950e-01 -2.732641672e+00 -1.883928791e+00 2.08 2.723078599e-02 -3.594151154e+00 -1.374399805e+00 1.658934008e-02 5.947907888e-03 -2.190030834e+00 -2.676420037e+00 -9.214185779e-01 -2.811611558e+00 -2.091406563e+00 2.10 -4.595952116e-01 -3.737041263e+00 -1.750442412e+00 -4.702282868e-01 -4.808613489e-01 -2.265319105e+00 -2.849953344e+00 -1.330594307e+00 -2.877889448e+00 -2.276834577e+00 2.12 -9.034483569e-01 -3.858759623e+00 -2.089847355e+00 -9.140690244e-01 -9.246896795e-01 -2.333943096e+00 -3.002402568e+00 -1.701348110e+00 -2.932294396e+00 -2.441856032e+00 2.14 -1.307320369e+00 -3.961131719e+00 -2.395314888e+00 -1.317924448e+00 -1.328528516e+00 -2.390389223e+00 -3.135440115e+00 -2.036444708e+00 -2.976266598e+00 -2.588004193e+00 2.16 -1.674013311e+00 -4.045852504e+00 -2.669364592e+00 -1.684596473e+00 -1.695179623e+00 -2.435500803e+00 -3.250620145e+00 -2.338468655e+00 -3.010406359e+00 -2.716709397e+00 2.18 -2.006150926e+00 -4.114476707e+00 -2.914346802e+00 -2.016708690e+00 -2.027266443e+00 -2.470065884e+00 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