# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Huang-X-Liu-L-Duan-X-et-al--Hf-Nb-Ta-Ti-Zr # implementation = 2021--Huang-X--Hf-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = Hf3Ta # 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 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 9.021870961e+02 nan nan 0.92 8.473278181e+02 nan nan 0.94 7.956133632e+02 nan nan 0.96 7.468711782e+02 nan nan 0.98 7.009378128e+02 9.601054787e+02 nan 1.00 6.576584559e+02 9.043811969e+02 nan 1.02 6.168864952e+02 8.517309894e+02 8.860236948e+02 1.04 5.784830988e+02 8.019916013e+02 8.370736504e+02 1.06 5.423168167e+02 7.550081478e+02 7.906779892e+02 1.08 5.082632029e+02 7.106336986e+02 7.467089871e+02 1.10 4.762044555e+02 6.687288830e+02 7.050450607e+02 1.12 4.460290755e+02 6.291615129e+02 6.655704823e+02 1.14 4.176315415e+02 5.918062253e+02 6.281751084e+02 1.16 3.909120016e+02 5.565441413e+02 5.927541198e+02 1.18 3.657759800e+02 5.232625413e+02 5.592077735e+02 1.20 3.421340987e+02 4.918545577e+02 5.274411661e+02 1.22 3.199018131e+02 4.622188799e+02 4.973640072e+02 1.24 2.989991600e+02 4.342594761e+02 4.688904038e+02 1.26 2.793505197e+02 4.078853273e+02 4.419386542e+02 1.28 2.608843890e+02 3.830101745e+02 4.164310509e+02 1.30 2.435331658e+02 3.595522783e+02 3.922936926e+02 1.32 2.272329450e+02 3.374341909e+02 3.694563055e+02 1.34 2.119233240e+02 3.165825377e+02 3.478520709e+02 1.36 1.975472189e+02 2.969278115e+02 3.274174632e+02 1.38 1.840506891e+02 2.784041756e+02 3.080920929e+02 1.40 1.713827719e+02 2.609492767e+02 2.898185581e+02 1.42 1.594953242e+02 2.445040675e+02 2.725423028e+02 1.44 1.483428734e+02 2.290126374e+02 2.562114808e+02 1.46 1.378824755e+02 2.144220527e+02 2.407768271e+02 1.48 1.280735800e+02 2.006822030e+02 2.261915339e+02 1.50 1.188779027e+02 1.877456567e+02 2.124111333e+02 1.52 1.102593040e+02 1.755675233e+02 1.993933851e+02 1.54 1.021836743e+02 1.641053220e+02 1.870981698e+02 1.56 9.461882456e+01 1.533188570e+02 1.754873860e+02 1.58 8.753438329e+01 1.431701002e+02 1.645248538e+02 1.60 8.090169815e+01 1.336230777e+02 1.541762213e+02 1.62 7.469374310e+01 1.246437638e+02 1.444088765e+02 1.64 6.888503018e+01 1.161999793e+02 1.351918627e+02 1.66 6.345152595e+01 1.082612954e+02 1.264957980e+02 1.68 5.837057222e+01 1.007989419e+02 1.182927988e+02 1.70 5.362081102e+01 9.378572055e+01 1.105564063e+02 1.72 4.918211339e+01 8.719592262e+01 1.032615173e+02 1.74 4.503551196e+01 8.100525038e+01 9.638431744e+01 1.76 4.116313694e+01 7.519074300e+01 8.990221802e+01 1.78 3.754815553e+01 6.973070592e+01 8.379379561e+01 1.80 3.417471476e+01 6.460464388e+01 7.803873473e+01 1.82 3.102788726e+01 5.979319734e+01 7.261777298e+01 1.84 2.809361983e+01 5.527808208e+01 6.751264893e+01 1.86 2.535868527e+01 5.104203205e+01 6.270605248e+01 1.88 2.281063627e+01 4.706874494e+01 5.818157746e+01 1.90 2.043776108e+01 4.334283069e+01 5.392367666e+01 1.92 1.822904212e+01 3.984976258e+01 4.991761889e+01 1.94 1.617411690e+01 3.657583084e+01 4.614944807e+01 1.96 1.426324107e+01 3.350809874e+01 4.260594439e+01 1.98 1.248725340e+01 3.063436094e+01 3.927458711e+01 2.00 1.083754268e+01 2.794310384e+01 3.614351937e+01 2.02 9.306016437e+00 2.542346803e+01 3.320151486e+01 2.04 7.885071263e+00 2.306521267e+01 3.043794573e+01 2.06 6.567564851e+00 2.085868185e+01 2.784275230e+01 2.08 5.346789495e+00 1.879477264e+01 2.540641414e+01 2.10 4.216447052e+00 1.686490478e+01 2.311992249e+01 2.12 3.170625280e+00 1.506099205e+01 2.097475414e+01 2.14 2.203775469e+00 1.337541507e+01 1.896284655e+01 2.16 1.310691301e+00 1.180099554e+01 1.707657412e+01 2.18 4.864888849e-01 1.033097185e+01 1.530872571e+01 2.20 -2.734121164e-01 8.958976010e+00 1.365248323e+01 2.22 -9.733063005e-01 7.679011732e+00 1.210140125e+01 2.24 -1.617219358e+00 6.485433751e+00 1.064938768e+01 2.26 -2.208923943e+00 5.372928227e+00 9.290685401e+00 2.28 -2.751954583e+00 4.336494438e+00 8.019854937e+00 2.30 -3.249621921e+00 3.371427005e+00 6.831757726e+00 2.32 -3.705026127e+00 2.473299080e+00 5.721540171e+00 2.34 -4.121069516e+00 1.637946642e+00 4.684618675e+00 2.36 -4.500468432e+00 8.614536024e-01 3.716665389e+00 2.38 -4.845764472e+00 1.401377090e-01 2.813594656e+00 2.40 -5.159335067e+00 -5.294614363e-01 1.971550191e+00 2.42 -5.443403453e+00 -1.150591360e+00 1.186892854e+00 2.44 -5.700048082e+00 -1.726303240e+00 4.561890553e-01 2.46 -5.931211482e+00 -2.259464522e+00 -2.238002254e-01 2.48 -6.138705472e+00 -2.752769485e+00 -8.561299065e-01 2.50 -6.324213400e+00 -3.208749213e+00 -1.443680711e+00 2.52 -6.489306354e+00 -3.629781018e+00 -1.989168564e+00 2.54 -6.635451917e+00 -4.018097364e+00 -2.495153541e+00 2.56 -6.764020581e+00 -4.375794277e+00 -2.964048319e+00 2.58 -6.876291783e+00 -4.704835253e+00 -3.398126217e+00 2.60 -6.973460310e+00 -5.007015619e+00 -3.799528824e+00 2.62 -7.056662123e+00 -5.283993482e+00 -4.170273211e+00 2.64 -7.126979100e+00 -5.537330454e+00 -4.512258794e+00 2.66 -7.185415919e+00 -5.768497580e+00 -4.827273828e+00 2.68 -7.232837755e+00 -5.978880346e+00 -5.117001557e+00 2.70 -7.269976506e+00 -6.169783448e+00 -5.383026060e+00 2.72 -7.297517358e+00 -6.342435278e+00 -5.626837775e+00 2.74 -7.316105859e+00 -6.497992190e+00 -5.849838734e+00 2.76 -7.326350123e+00 -6.637542879e+00 -6.053347185e+00 2.78 -7.328822919e+00 -6.762117059e+00 -6.238597239e+00 2.80 -7.324063638e+00 -6.872687244e+00 -6.406745231e+00 2.82 -7.312580166e+00 -6.970167745e+00 -6.558878518e+00 2.84 -7.294850635e+00 -7.055417868e+00 -6.696019496e+00 2.86 -7.271324871e+00 -7.129245066e+00 -6.819129288e+00 2.88 -7.242425900e+00 -7.192407922e+00 -6.929111231e+00 2.90 -7.208553887e+00 -7.245618959e+00 -7.026814173e+00 2.92 -7.170083151e+00 -7.289547306e+00 -7.113035599e+00 2.94 -7.127366132e+00 -7.324821212e+00 -7.188524582e+00 2.96 -7.080734482e+00 -7.352030431e+00 -7.253984583e+00 2.98 -7.030500025e+00 -7.371722041e+00 -7.310066463e+00 3.00 -6.976955882e+00 -7.384363699e+00 -7.357312667e+00 3.02 -6.920377528e+00 -7.390377299e+00 -7.396207077e+00 3.04 -6.861023797e+00 -7.390162941e+00 -7.427210356e+00 3.06 -6.799137826e+00 -7.384100144e+00 -7.450761191e+00 3.08 -6.734947952e+00 -7.372548892e+00 -7.467277330e+00 3.10 -6.668668551e+00 -7.355850639e+00 -7.477156581e+00 3.12 -6.600500839e+00 -7.334329246e+00 -7.480777742e+00 3.14 -6.530633623e+00 -7.308291884e+00 -7.478501508e+00 3.16 -6.459244014e+00 -7.278029879e+00 -7.470671318e+00 3.18 -6.386498134e+00 -7.243819631e+00 -7.457614337e+00 3.20 -6.312554192e+00 -7.205929883e+00 -7.439651983e+00 3.22 -6.237564144e+00 -7.164625280e+00 -7.417104922e+00 3.24 -6.161670361e+00 -7.120156667e+00 -7.390278181e+00 3.26 -6.085005846e+00 -7.072760902e+00 -7.359460557e+00 3.28 -6.007694782e+00 -7.022661591e+00 -7.324925437e+00 3.30 -5.929853050e+00 -6.970069802e+00 -7.286931579e+00 3.32 -5.851588719e+00 -6.915184723e+00 -7.245723863e+00 3.34 -5.773002507e+00 -6.858194302e+00 -7.201533992e+00 3.36 -5.694188216e+00 -6.799275843e+00 -7.154581164e+00 3.38 -5.615233142e+00 -6.738596573e+00 -7.105072717e+00 3.40 -5.536218464e+00 -6.676314180e+00 -7.053204725e+00 3.42 -5.457219605e+00 -6.612577326e+00 -6.999162585e+00 3.44 -5.378306581e+00 -6.547526127e+00 -6.943121559e+00 3.46 -5.299544324e+00 -6.481292607e+00 -6.885247291e+00 3.48 -5.220992983e+00 -6.414001140e+00 -6.825545338e+00 3.50 -5.142708222e+00 -6.345768850e+00 -6.760539844e+00 3.52 -5.064741481e+00 -6.276706008e+00 -6.682095583e+00 3.54 -4.987140242e+00 -6.206916395e+00 -6.606375072e+00 3.56 -4.909948261e+00 -6.136497652e+00 -6.542754306e+00 3.58 -4.833205804e+00 -6.065541611e+00 -6.478084660e+00 3.60 -4.756949855e+00 -5.994134604e+00 -6.412477125e+00 3.62 -4.681214319e+00 -5.922357765e+00 -6.346036471e+00 3.64 -4.606030214e+00 -5.850287306e+00 -6.278861563e+00 3.66 -4.531425848e+00 -5.777994780e+00 -6.211045666e+00 3.68 -4.457426988e+00 -5.705547340e+00 -6.142676732e+00 3.70 -4.384057019e+00 -5.633007970e+00 -6.073837677e+00 3.72 -4.311337094e+00 -5.560435712e+00 -6.004606634e+00 3.74 -4.239286270e+00 -5.487885880e+00 -5.935057205e+00 3.76 -4.167921648e+00 -5.415410263e+00 -5.865258695e+00 3.78 -4.097258491e+00 -5.343057313e+00 -5.795276330e+00 3.80 -4.027310344e+00 -5.270872329e+00 -5.725171474e+00 3.82 -3.958089142e+00 -5.198897624e+00 -5.655001824e+00 3.84 -3.889605318e+00 -5.127172694e+00 -5.584821604e+00 3.86 -3.821867896e+00 -5.055734364e+00 -5.514681743e+00 3.88 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-4.301342959e+00 4.24 -1.533603927e+00 -3.786521510e+00 -4.238319168e+00 4.26 -1.498086938e+00 -3.724824024e+00 -4.175872868e+00 4.28 -1.463416646e+00 -3.649136651e+00 -4.114014689e+00 4.30 -1.429569039e+00 -3.513408356e+00 -4.052754259e+00 4.32 -1.396520289e+00 -3.263543600e+00 -3.992100267e+00 4.34 -1.364246831e+00 -3.141451853e+00 -3.932060508e+00 4.36 -1.332725437e+00 -3.091936936e+00 -3.872641936e+00 4.38 -1.301933281e+00 -3.042921173e+00 -3.813850706e+00 4.40 -1.271022536e+00 -2.994404595e+00 -3.755692220e+00 4.42 -1.226657325e+00 -2.946386844e+00 -3.698171167e+00 4.44 -1.206472985e+00 -2.898867197e+00 -3.641291565e+00 4.46 -1.285970720e+00 -2.851844586e+00 -3.585056796e+00 4.48 -1.007177056e+00 -2.805317623e+00 -3.529469640e+00 4.50 -9.901663550e-01 -2.759284623e+00 -3.474532314e+00 4.52 -9.733934574e-01 -2.713743618e+00 -3.420246497e+00 4.54 -9.568574477e-01 -2.668692382e+00 -3.366613364e+00 4.56 -9.405572884e-01 -2.624128446e+00 -3.313633615e+00 4.58 -9.244918278e-01 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