# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cr-W # implementation = 2025--Sharifi-H--Cr-W--LAMMPS--ipr1 # composition = Cr3W # 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 2025-07-01 r A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 1.601656056e+02 nan nan 0.92 1.497300552e+02 nan nan 0.94 1.416057538e+02 nan nan 0.96 1.430431984e+02 nan nan 0.98 1.508280313e+02 2.207395262e+02 nan 1.00 1.612991263e+02 2.128250930e+02 nan 1.02 1.720335333e+02 2.050895332e+02 3.596971641e+02 1.04 1.815126889e+02 1.972863946e+02 3.373865799e+02 1.06 1.888696669e+02 1.924072390e+02 3.211139281e+02 1.08 1.937644157e+02 1.921530717e+02 3.133834764e+02 1.10 1.961013015e+02 1.943441319e+02 3.108277314e+02 1.12 1.959477105e+02 1.973690462e+02 3.108829702e+02 1.14 1.935096381e+02 2.001564552e+02 3.117714048e+02 1.16 1.890719522e+02 2.020352898e+02 3.123086415e+02 1.18 1.829561337e+02 2.026269142e+02 3.117532451e+02 1.20 1.754911314e+02 2.017620050e+02 3.096892238e+02 1.22 1.669939887e+02 1.994170032e+02 3.059348408e+02 1.24 1.577576699e+02 1.956660420e+02 3.004724957e+02 1.26 1.480441405e+02 1.906449543e+02 2.933952293e+02 1.28 1.380811952e+02 1.845247470e+02 2.848663996e+02 1.30 1.280618977e+02 1.774923964e+02 2.750897260e+02 1.32 1.181457724e+02 1.697372729e+02 2.642874136e+02 1.34 1.084611146e+02 1.614418777e+02 2.526845699e+02 1.36 9.910796920e+01 1.527758285e+02 2.404984508e+02 1.38 9.016134699e+01 1.438922734e+02 2.279313942e+02 1.40 8.167452641e+01 1.349260842e+02 2.151665271e+02 1.42 7.368227966e+01 1.259933289e+02 2.023655231e+02 1.44 6.620389544e+01 1.171916438e+02 1.896678481e+02 1.46 5.924594923e+01 1.086011939e+02 1.771910888e+02 1.48 5.280478467e+01 1.002860174e+02 1.650320006e+02 1.50 4.686870211e+01 9.229558458e+01 1.532680127e+02 1.52 4.141986975e+01 8.466644632e+01 1.419590025e+02 1.54 3.643597770e+01 7.742388881e+01 1.311492018e+02 1.56 3.189163447e+01 7.058353255e+01 1.208691274e+02 1.58 2.775960559e+01 6.415283483e+01 1.111374608e+02 1.60 2.401187171e+01 5.813247506e+01 1.019628343e+02 1.62 2.062048111e+01 5.251760573e+01 9.334548431e+01 1.64 1.755823260e+01 4.729896610e+01 8.527876330e+01 1.66 1.479919255e+01 4.246386022e+01 7.775050725e+01 1.68 1.231902308e+01 3.799700414e+01 7.074420734e+01 1.70 1.009514049e+01 3.388124952e+01 6.424004723e+01 1.72 8.106747916e+00 3.009819366e+01 5.821580421e+01 1.74 6.334746977e+00 2.662868687e+01 5.264761532e+01 1.76 4.761552312e+00 2.345324987e+01 4.751062275e+01 1.78 3.370850794e+00 2.055240729e+01 4.277950912e+01 1.80 2.147364207e+00 1.790694952e+01 3.842893490e+01 1.82 1.076577096e+00 1.549814701e+01 3.443389031e+01 1.84 1.445297149e-01 1.330791758e+01 3.076997197e+01 1.86 -6.622939078e-01 1.131895476e+01 2.741359533e+01 1.88 -1.356993690e+00 9.514830469e+00 2.434215140e+01 1.90 -1.952218714e+00 7.880075800e+00 2.153410388e+01 1.92 -2.460077057e+00 6.400241212e+00 1.896906372e+01 1.94 -2.891995804e+00 5.061936868e+00 1.662784817e+01 1.96 -3.258574637e+00 3.852852873e+00 1.449249513e+01 1.98 -3.569457085e+00 2.761758019e+00 1.254625574e+01 2.00 -3.833239168e+00 1.778476752e+00 1.077357163e+01 2.02 -4.057426016e+00 8.938430842e-01 9.160039590e+00 2.04 -4.248438590e+00 9.963100471e-02 7.692364818e+00 2.06 -4.411678907e+00 -6.115409848e-01 6.358298433e+00 2.08 -4.551631469e+00 -1.246318398e+00 5.146574252e+00 2.10 -4.671938259e+00 -1.810724817e+00 4.046849064e+00 2.12 -4.775512192e+00 -2.310283104e+00 3.049634431e+00 2.14 -4.864657184e+00 -2.750133939e+00 2.146223822e+00 2.16 -4.941181708e+00 -3.135135433e+00 1.328628579e+00 2.18 -5.006499931e+00 -3.469939716e+00 5.895243302e-01 2.20 -5.061716764e+00 -3.759043377e+00 -7.778897912e-02 2.22 -5.107706302e+00 -4.006810466e+00 -6.794545089e-01 2.24 -5.145172989e+00 -4.217470454e+00 -1.221109150e+00 2.26 -5.174698441e+00 -4.395095081e+00 -1.707924327e+00 2.28 -5.196777202e+00 -4.543523084e+00 -2.144643469e+00 2.30 -5.211843286e+00 -4.666314587e+00 -2.535616490e+00 2.32 -5.220289242e+00 -4.766770529e+00 -2.884831566e+00 2.34 -5.222461203e+00 -4.847901949e+00 -3.195944306e+00 2.36 -5.218500181e+00 -4.912406433e+00 -3.472304626e+00 2.38 -5.208463744e+00 -4.962658037e+00 -3.716981492e+00 2.40 -5.192454988e+00 -5.000710479e+00 -3.932785628e+00 2.42 -5.170618243e+00 -5.028311977e+00 -4.122290463e+00 2.44 -5.143132562e+00 -5.046929062e+00 -4.287851376e+00 2.46 -5.110205260e+00 -5.057776372e+00 -4.431623378e+00 2.48 -5.072065717e+00 -5.061849546e+00 -4.555577409e+00 2.50 -5.028959606e+00 -5.059958723e+00 -4.661515379e+00 2.52 -4.981145703e+00 -5.052766204e+00 -4.751092308e+00 2.54 -4.928892518e+00 -5.040819526e+00 -4.825834566e+00 2.56 -4.872469878e+00 -5.024566056e+00 -4.887134652e+00 2.58 -4.812144882e+00 -5.004373981e+00 -4.936260390e+00 2.60 -4.748178878e+00 -4.980550811e+00 -4.974365287e+00 2.62 -4.680824941e+00 -4.953334413e+00 -5.002462434e+00 2.64 -4.610325814e+00 -4.922828951e+00 -5.021320213e+00 2.66 -4.536912348e+00 -4.889107226e+00 -5.031609821e+00 2.68 -4.460802435e+00 -4.852248127e+00 -5.033958703e+00 2.70 -4.382200496e+00 -4.812338294e+00 -5.028952763e+00 2.72 -4.301297592e+00 -4.769472605e+00 -5.017138420e+00 2.74 -4.218272290e+00 -4.723753754e+00 -4.999024497e+00 2.76 -4.133292417e+00 -4.675291211e+00 -4.975083950e+00 2.78 -4.046517897e+00 -4.624199747e+00 -4.945755438e+00 2.80 -3.958104886e+00 -4.570597718e+00 -4.911444728e+00 2.82 -3.868211378e+00 -4.514605210e+00 -4.872525953e+00 2.84 -3.777004419e+00 -4.456342164e+00 -4.829342712e+00 2.86 -3.684668862e+00 -4.395926555e+00 -4.782209025e+00 2.88 -3.591417346e+00 -4.333472696e+00 -4.731410166e+00 2.90 -3.497500710e+00 -4.269089746e+00 -4.677203370e+00 2.92 -3.403217512e+00 -4.202880495e+00 -4.619818485e+00 2.94 -3.308920706e+00 -4.134940548e+00 -4.559458602e+00 2.96 -3.215019048e+00 -4.065358019e+00 -4.496300778e+00 2.98 -3.121970738e+00 -3.994213949e+00 -4.430496975e+00 3.00 -3.030267419e+00 -3.921583637e+00 -4.362175447e+00 3.02 -2.940408177e+00 -3.847539191e+00 -4.291442855e+00 3.04 -2.852865477e+00 -3.772153553e+00 -4.218387517e+00 3.06 -2.768047484e+00 -3.695506292e+00 -4.143084317e+00 3.08 -2.686263197e+00 -3.617691288e+00 -4.065601906e+00 3.10 -2.607697197e+00 -3.538826207e+00 -3.986012862e+00 3.12 -2.532399352e+00 -3.459063214e+00 -3.904407416e+00 3.14 -2.460291622e+00 -3.378599784e+00 -3.820911007e+00 3.16 -2.391190337e+00 -3.297687711e+00 -3.735705203e+00 3.18 -2.324839036e+00 -3.216637790e+00 -3.649050334e+00 3.20 -2.260945324e+00 -3.135817382e+00 -3.561306443e+00 3.22 -2.199215229e+00 -3.055638539e+00 -3.472947316e+00 3.24 -2.139380164e+00 -2.976535882e+00 -3.384560924e+00 3.26 -2.081213937e+00 -2.898935781e+00 -3.296829840e+00 3.28 -2.024539635e+00 -2.823221087e+00 -3.210487996e+00 3.30 -1.969228102e+00 -2.749697672e+00 -3.126255917e+00 3.32 -1.915190825e+00 -2.678569458e+00 -3.044764003e+00 3.34 -1.862370215e+00 -2.609926967e+00 -2.966479766e+00 3.36 -1.810729823e+00 -2.543751301e+00 -2.891656729e+00 3.38 -1.760246109e+00 -2.479931799e+00 -2.820318328e+00 3.40 -1.710902451e+00 -2.418292827e+00 -2.752280556e+00 3.42 -1.662685324e+00 -2.358623868e+00 -2.687206288e+00 3.44 -1.615582159e+00 -2.300707504e+00 -2.624676256e+00 3.46 -1.569580320e+00 -2.244341401e+00 -2.564259340e+00 3.48 -1.524666689e+00 -2.189352453e+00 -2.505565497e+00 3.50 -1.480827555e+00 -2.135603110e+00 -2.448224924e+00 3.52 -1.438048626e+00 -2.082991277e+00 -2.391882759e+00 3.54 -1.396315074e+00 -2.031445865e+00 -2.336652363e+00 3.56 -1.355611597e+00 -1.980920153e+00 -2.282590815e+00 3.58 -1.315922476e+00 -1.931384787e+00 -2.229444941e+00 3.60 -1.277231629e+00 -1.882821605e+00 -2.177196337e+00 3.62 -1.239522664e+00 -1.835218897e+00 -2.125838719e+00 3.64 -1.202778927e+00 -1.788568150e+00 -2.075370714e+00 3.66 -1.166983548e+00 -1.742862071e+00 -2.025792218e+00 3.68 -1.132119481e+00 -1.698093508e+00 -1.977102848e+00 3.70 -1.098169541e+00 -1.654254942e+00 -1.929301413e+00 3.72 -1.065116449e+00 -1.611338296e+00 -1.882385796e+00 3.74 -1.032942854e+00 -1.569334894e+00 -1.836352977e+00 3.76 -1.001631376e+00 -1.528235479e+00 -1.791199085e+00 3.78 -9.711646264e-01 -1.488030260e+00 -1.746919459e+00 3.80 -9.415252381e-01 -1.448708957e+00 -1.703508706e+00 3.82 -9.126958914e-01 -1.410260852e+00 -1.660960755e+00 3.84 -8.846593354e-01 -1.372674833e+00 -1.619268909e+00 3.86 -8.573984100e-01 -1.335939436e+00 -1.578425897e+00 3.88 -8.308960644e-01 -1.300042887e+00 -1.538423919e+00 3.90 -8.051353758e-01 -1.264973138e+00 -1.499254691e+00 3.92 -7.800995652e-01 -1.230717904e+00 -1.460909487e+00 3.94 -7.557720120e-01 -1.197264697e+00 -1.423379179e+00 3.96 -7.321362680e-01 -1.164600852e+00 -1.386654274e+00 3.98 -7.091760693e-01 -1.132713563e+00 -1.350724951e+00 4.00 -6.868753471e-01 -1.101589905e+00 -1.315581091e+00 4.02 -6.644610927e-01 -1.071216864e+00 -1.281212315e+00 4.04 -6.317627392e-01 -1.041581353e+00 -1.247608007e+00 4.06 -5.684565976e-01 -1.012670245e+00 -1.214757346e+00 4.08 -4.931770245e-01 -9.844703839e-01 -1.182649332e+00 4.10 -4.763467827e-01 -9.569686081e-01 -1.151272810e+00 4.12 -4.614731616e-01 -9.301517682e-01 -1.120616496e+00 4.14 -4.470291234e-01 -9.040067427e-01 -1.090668996e+00 4.16 -4.330040232e-01 -8.785204538e-01 -1.061418827e+00 4.18 -4.193873837e-01 -8.536798809e-01 -1.032854442e+00 4.20 -4.061688990e-01 -8.294720744e-01 -1.004964238e+00 4.22 -3.933384372e-01 -8.058841673e-01 -9.777365846e-01 4.24 -3.808860427e-01 -7.829033862e-01 -9.511598307e-01 4.26 -3.688019387e-01 -7.601856827e-01 -9.252223251e-01 4.28 -3.570765279e-01 -7.311362673e-01 -8.999124283e-01 4.30 -3.457003944e-01 -6.785997431e-01 -8.752185260e-01 4.32 -3.346643038e-01 -6.001565434e-01 -8.511290413e-01 4.34 -3.239592042e-01 -5.663643676e-01 -8.276324459e-01 4.36 -3.135762256e-01 -5.505243092e-01 -8.047172707e-01 4.38 -3.035066804e-01 -5.350851435e-01 -7.823721156e-01 4.40 -2.931049260e-01 -5.200386007e-01 -7.605856585e-01 4.42 -2.711700383e-01 -5.053764902e-01 -7.393466633e-01 4.44 -2.094833451e-01 -4.910907052e-01 -7.186439881e-01 4.46 -1.004465505e-01 -4.771732271e-01 -6.984665919e-01 4.48 -5.807751751e-02 -4.636161293e-01 -6.788035412e-01 4.50 -5.651729088e-02 -4.504115804e-01 -6.596440159e-01 4.52 -5.499477957e-02 -4.375518479e-01 -6.409773145e-01 4.54 -5.350922870e-02 -4.250293005e-01 -6.227928594e-01 4.56 -5.205989258e-02 -4.128364109e-01 -6.050802007e-01 4.58 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-3.547275662e-01 4.94 -2.894120051e-02 -2.228228983e-01 -3.279383938e-01 4.96 -2.243633496e-02 -1.727362578e-01 -2.541536567e-01 4.98 -1.002885296e-02 -7.747581395e-02 -1.138353750e-01 5.00 -5.531487380e-25 -5.022143061e-24 -5.300427702e-24 5.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.30 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