# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2023--Sikorski-E-L-Cusentino-M-A-McCarthy-M-J-et-al--W-Zr-C # implementation = 2023--Sikorski-E-L--W-Zr-C--LAMMPS--ipr1 # NOTE: These values only provide a look at the purely pair interaction # of the potential and therefore exclude multi-body interactions. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2023-04-18 r C C C W W W W Zr C Zr Zr Zr 0.02 7.388085519e+04 4.763093025e+05 3.075404277e+06 1.687718413e+06 2.615385796e+05 9.263214451e+05 0.04 3.187023476e+04 1.986711376e+05 1.243711271e+06 6.902493148e+05 1.104339855e+05 3.832412795e+05 0.06 1.858019422e+04 1.126165419e+05 6.873264907e+05 3.849981796e+05 6.324158692e+04 2.157897256e+05 0.08 1.231505169e+04 7.281221094e+04 4.344900187e+05 2.453871316e+05 4.126167191e+04 1.386957099e+05 0.10 8.778036823e+03 5.072113697e+04 2.963734167e+05 1.686792257e+05 2.898765761e+04 9.608658229e+04 0.12 6.559339268e+03 3.708093698e+04 2.123713556e+05 1.217641399e+05 2.136557078e+04 6.987996126e+04 0.14 5.067082961e+03 2.804542171e+04 1.575613249e+05 9.097937721e+04 1.628835689e+04 5.258706033e+04 0.16 4.012313902e+03 2.175516396e+04 1.199872503e+05 6.975325650e+04 1.273389733e+04 4.059529859e+04 0.18 3.238575471e+03 1.721156235e+04 9.326838130e+04 5.457082781e+04 1.015175076e+04 3.196791387e+04 0.20 2.654440058e+03 1.383502292e+04 7.372282872e+04 4.339940508e+04 8.221702165e+03 2.558248329e+04 0.22 2.203241355e+03 1.126845494e+04 5.909631888e+04 3.499134264e+04 6.746045732e+03 2.074850339e+04 0.24 1.848170779e+03 9.281239603e+03 4.794351397e+04 2.854432500e+04 5.596814667e+03 1.702076328e+04 0.26 1.564386582e+03 7.718684372e+03 3.930313322e+04 2.352287809e+04 4.687957881e+03 1.410120049e+04 0.28 1.334583721e+03 6.473763827e+03 3.251655143e+04 1.955867256e+04 3.959767996e+03 1.178405667e+04 0.30 1.146382834e+03 5.470509003e+03 2.712128469e+04 1.639195697e+04 3.369722807e+03 9.923648503e+03 0.32 9.907267575e+02 4.653823181e+03 2.278578836e+04 1.383567619e+04 2.886868128e+03 8.414612228e+03 0.34 8.608604257e+02 3.983010103e+03 1.926813153e+04 1.175269800e+04 2.488247019e+03 7.179354300e+03 0.36 7.516616941e+02 3.427533380e+03 1.638902533e+04 1.004092085e+04 2.156558780e+03 6.159833665e+03 0.38 6.591904464e+02 2.964163659e+03 1.401377522e+04 8.623283757e+03 1.878582646e+03 5.312038624e+03 0.40 5.803775277e+02 2.575015133e+03 1.203994296e+04 7.440916278e+03 1.644091445e+03 4.602190432e+03 0.42 5.128056227e+02 2.246167066e+03 1.038875356e+04 6.448351224e+03 1.445087552e+03 4.004082426e+03 0.44 4.545520230e+02 1.966679087e+03 8.999011968e+03 5.610122924e+03 1.275255864e+03 3.497182949e+03 0.46 4.040739322e+02 1.727876901e+03 7.822733731e+03 4.898314139e+03 1.129565926e+03 3.065262344e+03 0.48 3.601235626e+02 1.522827093e+03 6.821965738e+03 4.290763773e+03 1.003978480e+03 2.695385877e+03 0.50 3.216844559e+02 1.345946229e+03 5.966445688e+03 3.769741832e+03 8.952263089e+02 2.377166170e+03 0.52 2.879231512e+02 1.192706731e+03 5.231860517e+03 3.320959313e+03 8.006487306e+02 2.102202265e+03 0.54 2.581521110e+02 1.059413371e+03 4.598537710e+03 2.932821091e+03 7.180653342e+02 1.863654565e+03 0.56 2.318010057e+02 9.430318724e+02 4.050452940e+03 2.595857086e+03 6.456787689e+02 1.655919842e+03 0.58 2.083942755e+02 8.410563996e+02 3.574471162e+03 2.302285539e+03 5.819992702e+02 1.474380689e+03 0.60 1.875334575e+02 7.514063064e+02 3.159761614e+03 2.045675108e+03 5.257856102e+02 1.315210877e+03 0.62 1.688831616e+02 6.723451230e+02 2.797343486e+03 1.820681500e+03 4.759985679e+02 1.175223055e+03 0.64 1.521598680e+02 6.024165620e+02 2.479730547e+03 1.622840797e+03 4.317640220e+02 1.051748786e+03 0.66 1.371229208e+02 5.403936554e+02 2.200651309e+03 1.448406194e+03 3.923434954e+02 9.425434534e+02 0.68 1.235672463e+02 4.852380901e+02 1.954827228e+03 1.294218252e+03 3.571105104e+02 8.457104193e+02 0.70 1.113174332e+02 4.360675149e+02 1.737795843e+03 1.157601157e+03 3.255315049e+02 7.596402118e+02 0.72 1.002228959e+02 3.921291194e+02 1.545768895e+03 1.036279311e+03 2.971503503e+02 6.829614817e+02 0.74 9.015390417e+01 3.527781722e+02 1.375517866e+03 9.283099062e+02 2.715757285e+02 6.145012534e+02 0.76 8.099830908e+01 3.174605041e+02 1.224281145e+03 8.320281304e+02 2.484707938e+02 5.532525466e+02 0.78 7.265883276e+01 2.856981455e+02 1.089688326e+03 7.460024190e+02 2.275446664e+02 4.983478749e+02 0.80 6.505081530e+01 2.570774969e+02 9.696981761e+02 6.689977318e+02 2.085454033e+02 4.490374564e+02 0.82 5.810033526e+01 2.312395446e+02 8.625475549e+02 5.999452758e+02 1.912541664e+02 4.046712168e+02 0.84 5.174263626e+01 2.078717344e+02 7.667091604e+02 5.379174309e+02 1.754803639e+02 3.646838630e+02 0.86 4.592080563e+01 1.867011959e+02 6.808564180e+02 4.821068945e+02 1.610575868e+02 3.285824509e+02 0.88 4.058466125e+01 1.674890695e+02 6.038341830e+02 4.318092629e+02 1.478401978e+02 2.959359901e+02 0.90 3.568981124e+01 1.500257420e+02 5.346341940e+02 3.864084248e+02 1.357004573e+02 2.663667169e+02 0.92 3.119830868e+01 1.341316536e+02 4.723911281e+02 3.453757648e+02 1.245294690e+02 2.395507086e+02 0.94 2.708204830e+01 1.196674326e+02 4.164119797e+02 3.082920087e+02 1.142445857e+02 2.152340017e+02 0.96 2.331734484e+01 1.065148751e+02 3.661054255e+02 2.747999585e+02 1.047763747e+02 1.932006813e+02 0.98 1.988292037e+01 9.456942263e+01 3.209517488e+02 2.445849344e+02 9.606357683e+01 1.732600323e+02 1.00 1.675948455e+01 8.373806034e+01 2.804921363e+02 2.173683778e+02 8.805182150e+01 1.552427024e+02 1.02 1.392937531e+01 7.393751525e+01 2.443195236e+02 1.929023749e+02 8.069252075e+01 1.389974145e+02 1.04 1.137625058e+01 6.509270697e+01 2.120707417e+02 1.709649524e+02 7.394191612e+01 1.243881414e+02 1.06 9.084823621e+00 5.713541173e+01 1.834197623e+02 1.513560267e+02 6.776025389e+01 1.112916702e+02 1.08 7.040635281e+00 5.000310702e+01 1.580718724e+02 1.338939052e+02 6.211106955e+01 9.959549798e+01 1.10 5.229857905e+00 4.363796961e+01 1.357586379e+02 1.184122571e+02 5.696056525e+01 8.919600704e+01 1.12 3.639126260e+00 3.798600434e+01 1.162335397e+02 1.047574839e+02 5.227706670e+01 7.999688032e+01 1.14 2.255391612e+00 3.299628460e+01 9.926818257e+01 9.278643131e+01 4.803054806e+01 7.190772072e+01 1.16 1.065795656e+00 2.862028839e+01 8.464899707e+01 8.236439384e+01 4.419221541e+01 6.484284574e+01 1.18 5.756151481e-02 2.481131673e+01 7.217436195e+01 7.336337138e+01 4.073414058e+01 5.872023269e+01 1.20 -7.821006157e-01 2.152398277e+01 6.165209047e+01 6.566054186e+01 3.762893858e+01 5.346059362e+01 1.22 -1.466075193e+00 1.871376199e+01 5.289722966e+01 5.913692123e+01 3.484948298e+01 4.898656229e+01 1.24 -2.007412205e+00 1.633659544e+01 4.573013043e+01 5.367618539e+01 3.236865401e+01 4.522197826e+01 1.26 -2.419388701e+00 1.434853884e+01 3.997475232e+01 4.916363262e+01 3.015911562e+01 4.209125515e+01 1.28 -2.715562284e+00 1.270545164e+01 3.545717185e+01 4.548526827e+01 2.819311752e+01 3.951882225e+01 1.30 -2.909817680e+00 1.136272095e+01 3.200426803e+01 4.252699586e+01 2.644231937e+01 3.742863001e+01 1.32 -3.016407375e+00 1.027501598e+01 2.944256227e+01 4.017390127e+01 2.487763448e+01 3.574371144e+01 1.34 -3.049987148e+00 9.396069077e+00 2.759719292e+01 3.830961826e+01 2.346909061e+01 3.438579239e+01 1.36 -3.025647229e+00 8.678480368e+00 2.629100766e+01 3.681576527e+01 2.218570601e+01 3.327494472e+01 1.38 -2.958939737e+00 8.073542967e+00 2.534375901e+01 3.557144497e+01 2.099537900e+01 3.232927727e+01 1.40 -2.865902919e+00 7.531086476e+00 2.457139030e+01 3.445279882e+01 1.986478959e+01 3.146466003e+01 1.42 -2.760517584e+00 7.008307928e+00 2.381766003e+01 3.335453831e+01 1.876547730e+01 3.060945015e+01 1.44 -2.646832355e+00 6.497149788e+00 2.305214539e+01 3.225667037e+01 1.769269173e+01 2.975013138e+01 1.46 -2.526318566e+00 5.998351605e+00 2.227630753e+01 3.116079551e+01 1.664761115e+01 2.888793016e+01 1.48 -2.400381403e+00 5.512615924e+00 2.149164858e+01 3.006848248e+01 1.563128025e+01 2.802406465e+01 1.50 -2.270355138e+00 5.040603710e+00 2.069970467e+01 2.898126324e+01 1.464460966e+01 2.715974066e+01 1.52 -2.137499096e+00 4.582930058e+00 1.990203887e+01 2.790062830e+01 1.368837633e+01 2.629614772e+01 1.54 -2.002994337e+00 4.140160227e+00 1.910023385e+01 2.682802228e+01 1.276322479e+01 2.543445537e+01 1.56 -1.867941060e+00 3.712806052e+00 1.829588457e+01 2.576483987e+01 1.186966910e+01 2.457580945e+01 1.58 -1.733356692e+00 3.301322761e+00 1.749059082e+01 2.471242206e+01 1.100809565e+01 2.372132877e+01 1.60 -1.600174665e+00 2.906106231e+00 1.668594982e+01 2.367205282e+01 1.017876654e+01 2.287210180e+01 1.62 -1.469243836e+00 2.527490712e+00 1.588354878e+01 2.264495604e+01 9.381823746e+00 2.202918368e+01 1.64 -1.341328530e+00 2.165747036e+00 1.508495765e+01 2.163229286e+01 8.617293713e+00 2.119359339e+01 1.66 -1.217109178e+00 1.821081330e+00 1.429172197e+01 2.063515942e+01 7.885092613e+00 2.036631114e+01 1.68 -1.097183508e+00 1.493634245e+00 1.350535588e+01 1.965458485e+01 7.185031992e+00 1.954827601e+01 1.70 -9.820682441e-01 1.183480697e+00 1.272733541e+01 1.869152979e+01 6.516824857e+00 1.874038381e+01 1.72 -8.722012945e-01 8.906301317e-01 1.195909204e+01 1.774688511e+01 5.880092100e+00 1.794348518e+01 1.74 -7.679443604e-01 6.150272960e-01 1.120200654e+01 1.682147108e+01 5.274369198e+00 1.715838392e+01 1.76 -6.695859401e-01 3.565535074e-01 1.045740322e+01 1.591603684e+01 4.699113142e+00 1.638583562e+01 1.78 -5.773446748e-01 1.150284063e-01 9.726544532e+00 1.503126024e+01 4.153709507e+00 1.562654643e+01 1.80 -4.913729932e-01 -1.097878352e-01 9.010626100e+00 1.416774797e+01 3.637479629e+00 1.488117217e+01 1.82 -4.117610097e-01 -3.181918707e-01 8.310772217e+00 1.332603602e+01 3.149687809e+00 1.415031763e+01 1.84 -3.385406293e-01 -5.105341377e-01 7.628031799e+00 1.250659043e+01 2.689548498e+00 1.343453611e+01 1.86 -2.716898169e-01 -6.872154491e-01 6.963374850e+00 1.170980836e+01 2.256233399e+00 1.273432922e+01 1.88 -2.111369859e-01 -8.486832577e-01 6.317689425e+00 1.093601930e+01 1.848878451e+00 1.205014686e+01 1.90 -1.567654646e-01 -9.954276334e-01 5.691779127e+00 1.018548674e+01 1.466590628e+00 1.138238745e+01 1.92 -1.084179999e-01 -1.127976998e+00 5.086361134e+00 9.458409828e+00 1.108454523e+00 1.073139836e+01 1.94 -6.590126058e-02 -1.246893663e+00 4.502064771e+00 8.754925445e+00 7.735386692e-01 1.009747657e+01 1.96 -2.899030225e-02 -1.352769212e+00 3.939430604e+00 8.075110338e+00 4.609015631e-01 9.480869474e+00 1.98 2.567038033e-03 -1.446219784e+00 3.398910089e+00 7.418983477e+00 1.695973659e-01 8.881775886e+00 2.00 2.904584994e-02 -1.527881295e+00 2.880865729e+00 6.786508559e+00 -1.013187562e-01 8.300347242e+00 2.02 5.073998889e-02 -1.598404651e+00 2.385571760e+00 6.177596631e+00 -3.527856665e-01 7.736688927e+00 2.04 6.795807172e-02 -1.658450997e+00 1.913215328e+00 5.592108833e+00 -5.857316889e-01 7.190861766e+00 2.06 8.101965182e-02 -1.708687040e+00 1.463898151e+00 5.029859230e+00 -8.010704471e-01 6.662883646e+00 2.08 9.025159348e-02 -1.749780504e+00 1.037638639e+00 4.490617706e+00 -9.996971233e-01 6.152731259e+00 2.10 9.598466235e-02 -1.782395735e+00 6.343744444e-01 3.974112926e+00 -1.182485140e+00 5.660341952e+00 2.12 9.855034597e-02 -1.807189517e+00 2.539654265e-01 3.480035313e+00 -1.350283263e+00 5.185615676e+00 2.14 9.827791518e-02 -1.824807105e+00 -1.038030176e-01 3.008040055e+00 -1.503913130e+00 4.728417013e+00 2.16 9.549173476e-02 -1.835878542e+00 -4.392162736e-01 2.557750100e+00 -1.644167189e+00 4.288577270e+00 2.18 9.050882852e-02 -1.841015246e+00 -7.526265241e-01 2.128759140e+00 -1.771807037e+00 3.865896629e+00 2.20 8.363670160e-02 -1.840806926e+00 -1.044448490e+00 1.720634554e+00 -1.887562154e+00 3.460146342e+00 2.22 7.517142029e-02 -1.835818821e+00 -1.315154936e+00 1.332920307e+00 -1.992129007e+00 3.071070944e+00 2.24 6.539594722e-02 -1.826589289e+00 -1.565271981e+00 9.651397881e-01 -2.086170504e+00 2.698390493e+00 2.26 5.457872754e-02 -1.813627754e+00 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