# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2026--Wu-Y-Yan-G-Yu-P-et-al--Hf-Nb-Zr-Ti-Ta # implementation = 2026--Wu-Y--Hf-Nb-Zr-Ti-Ta--LAMMPS--ipr1 # composition = HfTi3 # 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 2026-06-16 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 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 nan nan nan 1.02 nan nan nan 1.04 nan nan nan 1.06 nan nan nan 1.08 nan nan nan 1.10 nan nan nan 1.12 2.075529266e+02 nan nan 1.14 1.921798783e+02 nan nan 1.16 1.779917758e+02 nan nan 1.18 1.648840389e+02 nan nan 1.20 1.527667827e+02 nan nan 1.22 1.415665931e+02 nan nan 1.24 1.312086850e+02 nan nan 1.26 1.216145024e+02 1.810055271e+02 nan 1.28 1.127135589e+02 1.687228285e+02 1.913527259e+02 1.30 1.044524346e+02 1.572875824e+02 1.786754701e+02 1.32 9.678993485e+01 1.466335592e+02 1.668656825e+02 1.34 8.968198273e+01 1.367088406e+02 1.558588419e+02 1.36 8.307989726e+01 1.274728395e+02 1.455973219e+02 1.38 7.693837128e+01 1.188796749e+02 1.360296382e+02 1.40 7.121852233e+01 1.108722957e+02 1.271059340e+02 1.42 6.589131343e+01 1.033949881e+02 1.187721584e+02 1.44 6.093652820e+01 9.640604434e+01 1.109767114e+02 1.46 5.633543162e+01 8.987524156e+01 1.036782865e+02 1.48 5.206411641e+01 8.377167069e+01 9.684373215e+01 1.50 4.809368474e+01 7.805779243e+01 9.044206856e+01 1.52 4.439806473e+01 7.269876008e+01 8.444413818e+01 1.54 4.095616572e+01 6.767205455e+01 7.882616735e+01 1.56 3.774769618e+01 6.296509064e+01 7.356686773e+01 1.58 3.475258307e+01 5.856647171e+01 6.864275746e+01 1.60 3.195383512e+01 5.445870866e+01 6.402769688e+01 1.62 2.934061075e+01 5.061911413e+01 5.969888591e+01 1.64 2.690559952e+01 4.702450218e+01 5.564115151e+01 1.66 2.463888479e+01 4.365706004e+01 5.184445859e+01 1.68 2.252555801e+01 4.050331262e+01 4.829529964e+01 1.70 2.054940983e+01 3.755228782e+01 4.497290497e+01 1.72 1.869834622e+01 3.479461987e+01 4.185298185e+01 1.74 1.696564148e+01 3.222090743e+01 3.891546251e+01 1.76 1.534736567e+01 2.981887503e+01 3.614753185e+01 1.78 1.383895827e+01 2.757270714e+01 3.354148719e+01 1.80 1.243367245e+01 2.546463136e+01 3.109093301e+01 1.82 1.112285353e+01 2.347917548e+01 2.878905012e+01 1.84 9.897874557e+00 2.160618823e+01 2.662709646e+01 1.86 8.752190601e+00 1.983976273e+01 2.459539977e+01 1.88 7.681734371e+00 1.817550673e+01 2.268489807e+01 1.90 6.684530577e+00 1.660865606e+01 2.088787461e+01 1.92 5.758991220e+00 1.513399055e+01 1.919787589e+01 1.94 4.902461229e+00 1.374621949e+01 1.760893731e+01 1.96 4.110189555e+00 1.244069744e+01 1.611568656e+01 1.98 3.375509653e+00 1.121365721e+01 1.471348489e+01 2.00 2.690881775e+00 1.006167673e+01 1.339784069e+01 2.02 2.049761540e+00 8.980942196e+00 1.216339457e+01 2.04 1.447452943e+00 7.966885843e+00 1.100397397e+01 2.06 8.812641602e-01 7.014859078e+00 9.912980507e+00 2.08 3.499971594e-01 6.121190256e+00 8.884579638e+00 2.10 -1.467350730e-01 5.283466258e+00 7.914403599e+00 2.12 -6.091178764e-01 4.499988411e+00 6.999423602e+00 2.14 -1.037769679e+00 3.768651200e+00 6.137445985e+00 2.16 -1.433664105e+00 3.086446602e+00 5.326256064e+00 2.18 -1.798269563e+00 2.449493242e+00 4.564011210e+00 2.20 -2.133350650e+00 1.853801944e+00 3.848825750e+00 2.22 -2.440956154e+00 1.296030137e+00 3.178935678e+00 2.24 -2.723460137e+00 7.738897142e-01 2.552661272e+00 2.26 -2.983476727e+00 2.860349425e-01 1.968097007e+00 2.28 -3.223497880e+00 -1.683095900e-01 1.422903793e+00 2.30 -3.445576725e+00 -5.896585316e-01 9.139576311e-01 2.32 -3.651354852e+00 -9.790670369e-01 4.375825955e-01 2.34 -3.841820446e+00 -1.338378428e+00 -9.712465183e-03 2.36 -4.017776763e+00 -1.670171694e+00 -4.305879375e-01 2.38 -4.179802496e+00 -1.977492251e+00 -8.264532471e-01 2.40 -4.328480802e+00 -2.263340373e+00 -1.197920667e+00 2.42 -4.464460707e+00 -2.530392723e+00 -1.545364120e+00 2.44 -4.588505267e+00 -2.780774930e+00 -1.869383737e+00 2.46 -4.701430399e+00 -3.015963793e+00 -2.171135081e+00 2.48 -4.803188048e+00 -3.236801057e+00 -2.452102163e+00 2.50 -4.894174310e+00 -3.443655041e+00 -2.713962886e+00 2.52 -4.973707198e+00 -3.636694810e+00 -2.958235770e+00 2.54 -5.041443075e+00 -3.816157556e+00 -3.186086222e+00 2.56 -5.097958060e+00 -3.982505281e+00 -3.398332212e+00 2.58 -5.143805015e+00 -4.136418487e+00 -3.595533137e+00 2.60 -5.179687017e+00 -4.278861323e+00 -3.778260438e+00 2.62 -5.206413889e+00 -4.410747981e+00 -3.946925960e+00 2.64 -5.224847427e+00 -4.532970603e+00 -4.102015151e+00 2.66 -5.235958311e+00 -4.646244433e+00 -4.244103553e+00 2.68 -5.240932192e+00 -4.751064491e+00 -4.373936307e+00 2.70 -5.240495356e+00 -4.847305485e+00 -4.492489226e+00 2.72 -5.235636960e+00 -4.934668410e+00 -4.600962854e+00 2.74 -5.226876666e+00 -5.012654491e+00 -4.700666195e+00 2.76 -5.214433734e+00 -5.081069006e+00 -4.792838494e+00 2.78 -5.198400516e+00 -5.140538813e+00 -4.877696999e+00 2.80 -5.178828224e+00 -5.191695442e+00 -4.955539881e+00 2.82 -5.155750287e+00 -5.235084181e+00 -5.025992266e+00 2.84 -5.129238805e+00 -5.271195150e+00 -5.088466481e+00 2.86 -5.099378585e+00 -5.300437401e+00 -5.143180228e+00 2.88 -5.066498753e+00 -5.323161291e+00 -5.190290855e+00 2.90 -5.030758160e+00 -5.339670698e+00 -5.229961422e+00 2.92 -4.992365905e+00 -5.350405245e+00 -5.262392049e+00 2.94 -4.951472032e+00 -5.355655577e+00 -5.288016062e+00 2.96 -4.908162664e+00 -5.355596892e+00 -5.307142321e+00 2.98 -4.862483563e+00 -5.350608471e+00 -5.320218248e+00 3.00 -4.814478405e+00 -5.340620192e+00 -5.327898868e+00 3.02 -4.764224010e+00 -5.325676087e+00 -5.330772472e+00 3.04 -4.711845934e+00 -5.305780196e+00 -5.329536303e+00 3.06 -4.657505077e+00 -5.280991742e+00 -5.324813787e+00 3.08 -4.601358235e+00 -5.251521070e+00 -5.316840181e+00 3.10 -4.543509797e+00 -5.217478955e+00 -5.305795676e+00 3.12 -4.483977676e+00 -5.179069412e+00 -5.291786789e+00 3.14 -4.422691242e+00 -5.136590617e+00 -5.274852352e+00 3.16 -4.359524892e+00 -5.090490304e+00 -5.254973745e+00 3.18 -4.294359642e+00 -5.041388388e+00 -5.232150771e+00 3.20 -4.227158130e+00 -4.990036677e+00 -5.206351054e+00 3.22 -4.158033630e+00 -4.937217363e+00 -5.177577619e+00 3.24 -4.087290984e+00 -4.883618126e+00 -5.145863124e+00 3.26 -4.015418936e+00 -4.829735899e+00 -5.111269684e+00 3.28 -3.943027637e+00 -4.775841140e+00 -5.073879786e+00 3.30 -3.870748253e+00 -4.722002759e+00 -5.033779211e+00 3.32 -3.799135553e+00 -4.668149287e+00 -4.991035692e+00 3.34 -3.728600279e+00 -4.614127498e+00 -4.945679655e+00 3.36 -3.659403004e+00 -4.559814681e+00 -4.897693918e+00 3.38 -3.591611070e+00 -4.505082395e+00 -4.847017693e+00 3.40 -3.525362733e+00 -4.449878205e+00 -4.793567539e+00 3.42 -3.460563210e+00 -4.394213890e+00 -4.737274896e+00 3.44 -3.397129000e+00 -4.338150697e+00 -4.678138802e+00 3.46 -3.334936366e+00 -4.281772005e+00 -4.616234729e+00 3.48 -3.273832778e+00 -4.225152148e+00 -4.551935919e+00 3.50 -3.213645615e+00 -4.168330882e+00 -4.485669348e+00 3.52 -3.154200895e+00 -4.111299861e+00 -4.418076747e+00 3.54 -3.095339158e+00 -4.054002418e+00 -4.349895604e+00 3.56 -3.036930213e+00 -3.996344377e+00 -4.281855905e+00 3.58 -2.978884239e+00 -3.938211288e+00 -4.214574711e+00 3.60 -2.921157944e+00 -3.879489006e+00 -4.148481411e+00 3.62 -2.863755085e+00 -3.820085243e+00 -4.083792500e+00 3.64 -2.806720983e+00 -3.759951409e+00 -4.020534130e+00 3.66 -2.750132493e+00 -3.699103157e+00 -3.958595939e+00 3.68 -2.694085796e+00 -3.637636600e+00 -3.897795640e+00 3.70 -2.638685299e+00 -3.575735211e+00 -3.837938293e+00 3.72 -2.584036050e+00 -3.513661719e+00 -3.778861561e+00 3.74 -2.530239869e+00 -3.451732607e+00 -3.720463691e+00 3.76 -2.477393695e+00 -3.390277936e+00 -3.662714172e+00 3.78 -2.425587164e+00 -3.329596251e+00 -3.605648708e+00 3.80 -2.374897424e+00 -3.269916720e+00 -3.549351703e+00 3.82 -2.325381155e+00 -3.211378106e+00 -3.493930960e+00 3.84 -2.277065517e+00 -3.154027553e+00 -3.439490592e+00 3.86 -2.229923257e+00 -3.097816869e+00 -3.386076969e+00 3.88 -2.183950199e+00 -3.042702905e+00 -3.333794045e+00 3.90 -2.139048018e+00 -2.988551690e+00 -3.282591975e+00 3.92 -2.095124526e+00 -2.935247575e+00 -3.232415695e+00 3.94 -2.052085057e+00 -2.882688614e+00 -3.183174230e+00 3.96 -2.009845417e+00 -2.830799106e+00 -3.134751377e+00 3.98 -1.968339845e+00 -2.779536097e+00 -3.087016397e+00 4.00 -1.927522813e+00 -2.728889824e+00 -3.039833344e+00 4.02 -1.887366595e+00 -2.678884239e+00 -2.993068504e+00 4.04 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-2.159792510e+00 4.40 -1.243899196e+00 -1.869920679e+00 -2.116208128e+00 4.42 -1.216057563e+00 -1.833701700e+00 -2.073366621e+00 4.44 -1.188769290e+00 -1.797951453e+00 -2.031269691e+00 4.46 -1.161992769e+00 -1.762669752e+00 -1.989833937e+00 4.48 -1.135775229e+00 -1.727863416e+00 -1.949180078e+00 4.50 -1.110068813e+00 -1.693543775e+00 -1.909207344e+00 4.52 -1.084857355e+00 -1.659724163e+00 -1.869894967e+00 4.54 -1.060122887e+00 -1.626417833e+00 -1.831227312e+00 4.56 -1.035845440e+00 -1.593636471e+00 -1.793196026e+00 4.58 -1.012002799e+00 -1.561389329e+00 -1.755801180e+00 4.60 -9.885702547e-01 -1.529682848e+00 -1.719051324e+00 4.62 -9.655203481e-01 -1.498520634e+00 -1.682962424e+00 4.64 -9.428226256e-01 -1.467903622e+00 -1.647555750e+00 4.66 -9.204434708e-01 -1.437830324e+00 -1.612854976e+00 4.68 -8.983460128e-01 -1.408297122e+00 -1.578882976e+00 4.70 -8.764902450e-01 -1.379298548e+00 -1.545658786e+00 4.72 -8.548333774e-01 -1.350783424e+00 -1.513195208e+00 4.74 -8.333305906e-01 -1.322838865e+00 -1.481497390e+00 4.76 -8.119362725e-01 -1.295401678e+00 -1.450562439e+00 4.78 -7.906058969e-01 -1.268460758e+00 -1.420379955e+00 4.80 -7.692986174e-01 -1.242003614e+00 -1.390933229e+00 4.82 -7.479806108e-01 -1.216016353e+00 -1.362200796e+00 4.84 -7.266291264e-01 -1.190483607e+00 -1.334158070e+00 4.86 -7.052368142e-01 -1.165388442e+00 -1.306778826e+00 4.88 -6.838161145e-01 -1.140712231e+00 -1.280036440e+00 4.90 -6.624025473e-01 -1.116434534e+00 -1.253904819e+00 4.92 -6.410565356e-01 -1.092532966e+00 -1.228359034e+00 4.94 -6.198624121e-01 -1.068983110e+00 -1.203375709e+00 4.96 -5.989244614e-01 -1.045758462e+00 -1.178933198e+00 4.98 -5.783597414e-01 -1.022830490e+00 -1.155011627e+00 5.00 -5.582885106e-01 -1.000168815e+00 -1.131592829e+00 5.02 -5.388235850e-01 -9.777416028e-01 -1.108660224e+00 5.04 -5.200602809e-01 -9.555162033e-01 -1.086198667e+00 5.06 -5.020686405e-01 -9.334601253e-01 -1.064194284e+00 5.08 -4.848887835e-01 -9.115424167e-01 -1.042634308e+00 5.10 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-7.194698706e-01 5.46 -2.512296351e-01 -5.394080094e-01 -7.045546580e-01 5.48 -2.410448619e-01 -5.247538898e-01 -6.899273041e-01 5.50 -2.311326179e-01 -5.106021785e-01 -6.755498727e-01 5.52 -2.215243665e-01 -4.969049876e-01 -6.614103365e-01 5.54 -2.122398101e-01 -4.836156582e-01 -6.474956641e-01 5.56 -2.032868790e-01 -4.706908204e-01 -6.337916770e-01 5.58 -1.946648826e-01 -4.580916795e-01 -6.202828867e-01 5.60 -1.863609865e-01 -4.457847415e-01 -6.069523202e-01 5.62 -1.783521544e-01 -4.337418634e-01 -5.937813509e-01 5.64 -1.706080261e-01 -4.219398575e-01 -5.807495226e-01 5.66 -1.630939289e-01 -4.103595878e-01 -5.678343681e-01 5.68 -1.557739377e-01 -3.989848049e-01 -5.550112654e-01 5.70 -1.486136585e-01 -3.878007587e-01 -5.422533245e-01 5.72 -1.415825321e-01 -3.767927749e-01 -5.295313179e-01 5.74 -1.346557167e-01 -3.659449558e-01 -5.168136989e-01 5.76 -1.278153466e-01 -3.552391299e-01 -5.040667488e-01 5.78 -1.210512487e-01 -3.446541976e-01 -4.912548691e-01 5.80 -1.143610915e-01 -3.341658920e-01 -4.783410746e-01 5.82 -1.077499071e-01 -3.237470724e-01 -4.652877528e-01 5.84 -1.012292016e-01 -3.133684647e-01 -4.520577216e-01 5.86 -9.481554840e-02 -3.029998905e-01 -4.386156516e-01 5.88 -8.852899259e-02 -2.926118512e-01 -4.249298330e-01 5.90 -8.239116483e-02 -2.821774411e-01 -4.109743069e-01 5.92 -7.642149910e-02 -2.716744969e-01 -3.967313517e-01 5.94 -7.064062216e-02 -2.610878103e-01 -3.821941225e-01 5.96 -6.506794787e-02 -2.504112430e-01 -3.673692300e-01 5.98 -5.972000989e-02 -2.396495877e-01 -3.522790970e-01 6.00 -5.461032485e-02 -2.288199865e-01 -3.369637430e-01