# 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 = Hf3Nb # 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 5.451962305e+02 nan nan 0.92 5.141961517e+02 nan nan 0.94 4.848571464e+02 nan nan 0.96 4.570931559e+02 nan nan 0.98 4.308224572e+02 5.818291367e+02 nan 1.00 4.059674503e+02 5.500523952e+02 nan 1.02 3.824544554e+02 5.199321074e+02 5.286460735e+02 1.04 3.602135202e+02 4.913840702e+02 5.011694688e+02 1.06 3.391782363e+02 4.643282629e+02 4.750457152e+02 1.08 3.192855645e+02 4.386886438e+02 4.502101830e+02 1.10 3.004756679e+02 4.143929573e+02 4.266012471e+02 1.12 2.826917542e+02 3.913725496e+02 4.041601508e+02 1.14 2.658799248e+02 3.695621939e+02 3.828308767e+02 1.16 2.499890307e+02 3.488999228e+02 3.625600215e+02 1.18 2.349705370e+02 3.293268697e+02 3.432966781e+02 1.20 2.207783920e+02 3.107871175e+02 3.249923218e+02 1.22 2.073689042e+02 2.932275536e+02 3.076007017e+02 1.24 1.947006244e+02 2.765977336e+02 2.910777375e+02 1.26 1.827342339e+02 2.608497497e+02 2.753814200e+02 1.28 1.714324377e+02 2.459381065e+02 2.604717167e+02 1.30 1.607598638e+02 2.318196025e+02 2.463104814e+02 1.32 1.506829660e+02 2.184532171e+02 2.328613675e+02 1.34 1.411699329e+02 2.058000030e+02 2.200897457e+02 1.36 1.321906005e+02 1.938229845e+02 2.079626251e+02 1.38 1.237163692e+02 1.824870593e+02 1.964485777e+02 1.40 1.157201251e+02 1.717589065e+02 1.855176664e+02 1.42 1.081761648e+02 1.616068982e+02 1.751413763e+02 1.44 1.010601243e+02 1.520010153e+02 1.652925492e+02 1.46 9.434891110e+01 1.429127678e+02 1.559453205e+02 1.48 8.802063963e+01 1.343151191e+02 1.470750594e+02 1.50 8.205457016e+01 1.261824131e+02 1.386583120e+02 1.52 7.643105046e+01 1.184903058e+02 1.306727462e+02 1.54 7.113146035e+01 1.112156994e+02 1.230970997e+02 1.56 6.613815915e+01 1.043366805e+02 1.159111303e+02 1.58 6.143443562e+01 9.783246067e+01 1.090955683e+02 1.60 5.700446038e+01 9.168331978e+01 1.026320708e+02 1.62 5.283324079e+01 8.587055276e+01 9.650317878e+01 1.64 4.890657797e+01 8.037641845e+01 9.069227549e+01 1.66 4.521102602e+01 7.518409109e+01 8.518354691e+01 1.68 4.173385326e+01 7.027761425e+01 7.996194417e+01 1.70 3.846300545e+01 6.564185695e+01 7.501314752e+01 1.72 3.538707075e+01 6.126247176e+01 7.032353198e+01 1.74 3.249524654e+01 5.712585539e+01 6.588013460e+01 1.76 2.977730777e+01 5.321911099e+01 6.167062316e+01 1.78 2.722357681e+01 4.953001231e+01 5.768326637e+01 1.80 2.482489531e+01 4.604696964e+01 5.390690537e+01 1.82 2.257259717e+01 4.275899747e+01 5.033092663e+01 1.84 2.045848294e+01 3.965568362e+01 4.694523595e+01 1.86 1.847479593e+01 3.672716009e+01 4.374023387e+01 1.88 1.661419919e+01 3.396407520e+01 4.070679199e+01 1.90 1.486975269e+01 3.135756720e+01 3.783623054e+01 1.92 1.323489255e+01 2.889923916e+01 3.512029698e+01 1.94 1.170341123e+01 2.658113513e+01 3.255114544e+01 1.96 1.026943880e+01 2.439571753e+01 3.012131732e+01 1.98 8.927425129e+00 2.233584575e+01 2.782372246e+01 2.00 7.672123008e+00 2.039475557e+01 2.565162159e+01 2.02 6.498572136e+00 1.856603969e+01 2.359860953e+01 2.04 5.402083917e+00 1.684362928e+01 2.165859907e+01 2.06 4.378227038e+00 1.522177647e+01 1.982580559e+01 2.08 3.422813794e+00 1.369503774e+01 1.809473245e+01 2.10 2.531887115e+00 1.225825813e+01 1.646015702e+01 2.12 1.701708263e+00 1.090655623e+01 1.491711738e+01 2.14 9.287451614e-01 9.635309988e+00 1.346089968e+01 2.16 2.096613385e-01 8.440143153e+00 1.208702600e+01 2.18 -4.586945684e-01 7.316912501e+00 1.079124291e+01 2.20 -1.079298755e+00 6.261695637e+00 9.569510471e+00 2.22 -1.654961678e+00 5.270779443e+00 8.417991820e+00 2.24 -2.188336990e+00 4.340649128e+00 7.333043204e+00 2.26 -2.681929993e+00 3.467977861e+00 6.311204542e+00 2.28 -3.138105571e+00 2.649617152e+00 5.349190595e+00 2.30 -3.559095872e+00 1.882587278e+00 4.443882214e+00 2.32 -3.947007578e+00 1.164068240e+00 3.592318036e+00 2.34 -4.303828720e+00 4.913913552e-01 2.791686708e+00 2.36 -4.631435151e+00 -1.379687376e-01 2.039319469e+00 2.38 -4.931596663e+00 -7.264016587e-01 1.332683087e+00 2.40 -5.205982796e+00 -1.276166973e+00 6.693731477e-01 2.42 -5.456168321e+00 -1.789396912e+00 4.710765280e-02 2.44 -5.683638451e+00 -2.268108041e+00 -5.362790717e-01 2.46 -5.889793756e+00 -2.714208922e+00 -1.082842159e+00 2.48 -6.075951289e+00 -3.129505819e+00 -1.594531726e+00 2.50 -6.243342623e+00 -3.515708102e+00 -2.073198120e+00 2.52 -6.393127982e+00 -3.874433372e+00 -2.520596903e+00 2.54 -6.526402188e+00 -4.207212325e+00 -2.938393613e+00 2.56 -6.644198227e+00 -4.515493359e+00 -3.328168277e+00 2.58 -6.747490619e+00 -4.800647731e+00 -3.691419708e+00 2.60 -6.837199340e+00 -5.063978568e+00 -4.029569603e+00 2.62 -6.914213712e+00 -5.306720764e+00 -4.343966419e+00 2.64 -6.979394970e+00 -5.530041893e+00 -4.635889083e+00 2.66 -7.033553547e+00 -5.735045837e+00 -4.906550503e+00 2.68 -7.077458931e+00 -5.922776220e+00 -5.157100912e+00 2.70 -7.111839281e+00 -6.094219674e+00 -5.388631050e+00 2.72 -7.137376680e+00 -6.250308928e+00 -5.602175182e+00 2.74 -7.154709719e+00 -6.391925722e+00 -5.798713976e+00 2.76 -7.164436118e+00 -6.519903934e+00 -5.979176830e+00 2.78 -7.167115211e+00 -6.635037135e+00 -6.144438778e+00 2.80 -7.163270277e+00 -6.738079212e+00 -6.295325098e+00 2.82 -7.153390741e+00 -6.829742213e+00 -6.432618844e+00 2.84 -7.137921308e+00 -6.910698532e+00 -6.557063100e+00 2.86 -7.116566865e+00 -6.981583103e+00 -6.669363000e+00 2.88 -7.088045934e+00 -7.042995480e+00 -6.770187639e+00 2.90 -7.057750927e+00 -7.095501789e+00 -6.860171885e+00 2.92 -7.024139518e+00 -7.139636590e+00 -6.939918113e+00 2.94 -6.986824557e+00 -7.175904627e+00 -7.009997846e+00 2.96 -6.946110131e+00 -7.204782484e+00 -7.070953313e+00 2.98 -6.902280066e+00 -7.226721371e+00 -7.123300753e+00 3.00 -6.855599198e+00 -7.242152532e+00 -7.167537727e+00 3.02 -6.806314573e+00 -7.251474154e+00 -7.204137735e+00 3.04 -6.754656578e+00 -7.254948550e+00 -7.233549137e+00 3.06 -6.700839999e+00 -7.252898679e+00 -7.256196457e+00 3.08 -6.645065019e+00 -7.246162023e+00 -7.272481638e+00 3.10 -6.587518155e+00 -7.234744829e+00 -7.282785223e+00 3.12 -6.528373132e+00 -7.218944917e+00 -7.287467477e+00 3.14 -6.467791718e+00 -7.199049130e+00 -7.286869456e+00 3.16 -6.405924490e+00 -7.175327922e+00 -7.281314013e+00 3.18 -6.342911608e+00 -7.148036400e+00 -7.271106920e+00 3.20 -6.278885937e+00 -7.117421713e+00 -7.256547540e+00 3.22 -6.213974748e+00 -7.083726722e+00 -7.237933937e+00 3.24 -6.148296425e+00 -7.047180391e+00 -7.215548111e+00 3.26 -6.081960711e+00 -7.007997695e+00 -7.189655510e+00 3.28 -6.015069282e+00 -6.966380435e+00 -7.160505950e+00 3.30 -5.947716291e+00 -6.922518020e+00 -7.128334487e+00 3.32 -5.879988864e+00 -6.876588200e+00 -7.093362249e+00 3.34 -5.811967582e+00 -6.828757758e+00 -7.055797215e+00 3.36 -5.743726921e+00 -6.779183162e+00 -7.015834957e+00 3.38 -5.675335667e+00 -6.728011180e+00 -6.973659345e+00 3.40 -5.606857306e+00 -6.675379458e+00 -6.929443208e+00 3.42 -5.538350388e+00 -6.621417069e+00 -6.883348963e+00 3.44 -5.469868868e+00 -6.566245026e+00 -6.835529211e+00 3.46 -5.401462423e+00 -6.509976767e+00 -6.786127297e+00 3.48 -5.333176753e+00 -6.452718611e+00 -6.735123565e+00 3.50 -5.265053855e+00 -6.394570189e+00 -6.678908678e+00 3.52 -5.197132287e+00 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