# 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 = HfTaZr2 # 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 L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 nan nan 0.88 nan nan 0.90 nan nan 0.92 nan nan 0.94 nan nan 0.96 nan nan 0.98 7.444929708e+02 7.444929708e+02 1.00 7.016845680e+02 7.016845680e+02 1.02 6.612274169e+02 6.612274169e+02 1.04 6.229963624e+02 6.229963624e+02 1.06 5.868727163e+02 5.868727163e+02 1.08 5.527439326e+02 5.527439326e+02 1.10 5.205032984e+02 5.205032984e+02 1.12 4.900496404e+02 4.900496404e+02 1.14 4.612870454e+02 4.612870454e+02 1.16 4.341245945e+02 4.341245945e+02 1.18 4.084761110e+02 4.084761110e+02 1.20 3.842599197e+02 3.842599197e+02 1.22 3.613986188e+02 3.613986188e+02 1.24 3.398188631e+02 3.398188631e+02 1.26 3.194511574e+02 3.194511574e+02 1.28 3.002296602e+02 3.002296602e+02 1.30 2.820919980e+02 2.820919980e+02 1.32 2.649790874e+02 2.649790874e+02 1.34 2.488349671e+02 2.488349671e+02 1.36 2.336066378e+02 2.336066378e+02 1.38 2.192439105e+02 2.192439105e+02 1.40 2.056992615e+02 2.056992615e+02 1.42 1.929276956e+02 1.929276956e+02 1.44 1.808866158e+02 1.808866158e+02 1.46 1.695356989e+02 1.695356989e+02 1.48 1.588367786e+02 1.588367786e+02 1.50 1.487537331e+02 1.487537331e+02 1.52 1.392523795e+02 1.392523795e+02 1.54 1.303003728e+02 1.303003728e+02 1.56 1.218671101e+02 1.218671101e+02 1.58 1.139236402e+02 1.139236402e+02 1.60 1.064425765e+02 1.064425765e+02 1.62 9.939801617e+01 9.939801617e+01 1.64 9.276546148e+01 9.276546148e+01 1.66 8.652174650e+01 8.652174650e+01 1.68 8.064496696e+01 8.064496696e+01 1.70 7.511441370e+01 7.511441370e+01 1.72 6.991050951e+01 6.991050951e+01 1.74 6.501474938e+01 6.501474938e+01 1.76 6.040964378e+01 6.040964378e+01 1.78 5.607866474e+01 5.607866474e+01 1.80 5.200619473e+01 5.200619473e+01 1.82 4.817747819e+01 4.817747819e+01 1.84 4.457857551e+01 4.457857551e+01 1.86 4.119631942e+01 4.119631942e+01 1.88 3.801827362e+01 3.801827362e+01 1.90 3.503269357e+01 3.503269357e+01 1.92 3.222848927e+01 3.222848927e+01 1.94 2.959519001e+01 2.959519001e+01 1.96 2.712291094e+01 2.712291094e+01 1.98 2.480232124e+01 2.480232124e+01 2.00 2.262461424e+01 2.262461424e+01 2.02 2.058147900e+01 2.058147900e+01 2.04 1.866507333e+01 1.866507333e+01 2.06 1.686799829e+01 1.686799829e+01 2.08 1.518327392e+01 1.518327392e+01 2.10 1.360431632e+01 1.360431632e+01 2.12 1.212491596e+01 1.212491596e+01 2.14 1.073921708e+01 1.073921708e+01 2.16 9.441698177e+00 9.441698177e+00 2.18 8.227153630e+00 8.227153630e+00 2.20 7.090676162e+00 7.090676162e+00 2.22 6.027640331e+00 6.027640331e+00 2.24 5.033686883e+00 5.033686883e+00 2.26 4.104707923e+00 4.104707923e+00 2.28 3.236832897e+00 3.236832897e+00 2.30 2.426415330e+00 2.426415330e+00 2.32 1.670020260e+00 1.670020260e+00 2.34 9.644123725e-01 9.644123725e-01 2.36 3.065447626e-01 3.065447626e-01 2.38 -3.064516982e-01 -3.064516982e-01 2.40 -8.772771099e-01 -8.772771099e-01 2.42 -1.408468501e+00 -1.408468501e+00 2.44 -1.902413327e+00 -1.902413327e+00 2.46 -2.361359286e+00 -2.361359286e+00 2.48 -2.787422269e+00 -2.787422269e+00 2.50 -3.182593852e+00 -3.182593852e+00 2.52 -3.548748383e+00 -3.548748383e+00 2.54 -3.887649693e+00 -3.887649693e+00 2.56 -4.200957416e+00 -4.200957416e+00 2.58 -4.490229011e+00 -4.490229011e+00 2.60 -4.756883168e+00 -4.756883168e+00 2.62 -5.002228502e+00 -5.002228502e+00 2.64 -5.227501887e+00 -5.227501887e+00 2.66 -5.433872830e+00 -5.433872830e+00 2.68 -5.622447025e+00 -5.622447025e+00 2.70 -5.794269734e+00 -5.794269734e+00 2.72 -5.950328990e+00 -5.950328990e+00 2.74 -6.091558634e+00 -6.091558634e+00 2.76 -6.218840902e+00 -6.218840902e+00 2.78 -6.333004954e+00 -6.333004954e+00 2.80 -6.434831049e+00 -6.434831049e+00 2.82 -6.525056830e+00 -6.525056830e+00 2.84 -6.604379681e+00 -6.604379681e+00 2.86 -6.673458855e+00 -6.673458855e+00 2.88 -6.732917503e+00 -6.732917503e+00 2.90 -6.783344579e+00 -6.783344579e+00 2.92 -6.825296672e+00 -6.825296672e+00 2.94 -6.859299718e+00 -6.859299718e+00 2.96 -6.885850639e+00 -6.885850639e+00 2.98 -6.905418888e+00 -6.905418888e+00 3.00 -6.918458843e+00 -6.918458843e+00 3.02 -6.925314355e+00 -6.925314355e+00 3.04 -6.924992338e+00 -6.924992338e+00 3.06 -6.917477877e+00 -6.917477877e+00 3.08 -6.908919886e+00 -6.908919886e+00 3.10 -6.895951712e+00 -6.895951712e+00 3.12 -6.878814744e+00 -6.878814744e+00 3.14 -6.857805250e+00 -6.857805250e+00 3.16 -6.833201373e+00 -6.833201373e+00 3.18 -6.805264196e+00 -6.805264196e+00 3.20 -6.774238748e+00 -6.774238748e+00 3.22 -6.740354950e+00 -6.740354950e+00 3.24 -6.703828514e+00 -6.703828514e+00 3.26 -6.664861787e+00 -6.664861787e+00 3.28 -6.623644544e+00 -6.623644544e+00 3.30 -6.580354743e+00 -6.580354743e+00 3.32 -6.535159233e+00 -6.535159233e+00 3.34 -6.488214417e+00 -6.488214417e+00 3.36 -6.439666886e+00 -6.439666886e+00 3.38 -6.389654008e+00 -6.389654008e+00 3.40 -6.338304488e+00 -6.338304488e+00 3.42 -6.285738896e+00 -6.285738896e+00 3.44 -6.232070156e+00 -6.232070156e+00 3.46 -6.177404019e+00 -6.177404019e+00 3.48 -6.121839495e+00 -6.121839495e+00 3.50 -6.065469273e+00 -6.065469273e+00 3.52 -6.008380105e+00 -6.008380105e+00 3.54 -5.950653170e+00 -5.950653170e+00 3.56 -5.892364424e+00 -5.892364424e+00 3.58 -5.833584918e+00 -5.833584918e+00 3.60 -5.774381101e+00 -5.774381101e+00 3.62 -5.714815111e+00 -5.714815111e+00 3.64 -5.654945040e+00 -5.654945040e+00 3.66 -5.594825183e+00 -5.594825183e+00 3.68 -5.534506281e+00 -5.534506281e+00 3.70 -5.474035741e+00 -5.474035741e+00 3.72 -5.413457841e+00 -5.413457841e+00 3.74 -5.352813932e+00 -5.352813932e+00 3.76 -5.292142619e+00 -5.292142619e+00 3.78 -5.231479931e+00 -5.231479931e+00 3.80 -5.170859487e+00 -5.170859487e+00 3.82 -5.110312648e+00 -5.110312648e+00 3.84 -5.049868653e+00 -5.049868653e+00 3.86 -4.989554761e+00 -4.989554761e+00 3.88 -4.929396370e+00 -4.929396370e+00 3.90 -4.869417134e+00 -4.869417134e+00 3.92 -4.809639079e+00 -4.809639079e+00 3.94 -4.750082697e+00 -4.750082697e+00 3.96 -4.690767048e+00 -4.690767048e+00 3.98 -4.631709849e+00 -4.631709849e+00 4.00 -4.572927558e+00 -4.572927558e+00 4.02 -4.514435450e+00 -4.514435450e+00 4.04 -4.456247697e+00 -4.456247697e+00 4.06 -4.398377430e+00 -4.398377430e+00 4.08 -4.340836810e+00 -4.340836810e+00 4.10 -4.283637082e+00 -4.283637082e+00 4.12 -4.226788637e+00 -4.226788637e+00 4.14 -4.170301060e+00 -4.170301060e+00 4.16 -4.114183184e+00 -4.114183184e+00 4.18 -4.058443133e+00 -4.058443133e+00 4.20 -4.003088363e+00 -4.003088363e+00 4.22 -3.948125707e+00 -3.948125707e+00 4.24 -3.893561411e+00 -3.893561411e+00 4.26 -3.838454833e+00 -3.838454833e+00 4.28 -3.763392113e+00 -3.763392113e+00 4.30 -3.608523288e+00 -3.608523288e+00 4.32 -3.322641309e+00 -3.322641309e+00 4.34 -3.195931233e+00 -3.195931233e+00 4.36 -3.152051601e+00 -3.152051601e+00 4.38 -3.108451117e+00 -3.108451117e+00 4.40 -3.065131170e+00 -3.065131170e+00 4.42 -3.022092946e+00 -3.022092946e+00 4.44 -2.979337435e+00 -2.979337435e+00 4.46 -2.936865449e+00 -2.936865449e+00 4.48 -2.894677632e+00 -2.894677632e+00 4.50 -2.852774474e+00 -2.852774474e+00 4.52 -2.811156325e+00 -2.811156325e+00 4.54 -2.769823400e+00 -2.769823400e+00 4.56 -2.728775799e+00 -2.728775799e+00 4.58 -2.688013511e+00 -2.688013511e+00 4.60 -2.647536428e+00 -2.647536428e+00 4.62 -2.607344354e+00 -2.607344354e+00 4.64 -2.567437021e+00 -2.567437021e+00 4.66 -2.527814090e+00 -2.527814090e+00 4.68 -2.488475171e+00 -2.488475171e+00 4.70 -2.449419830e+00 -2.449419830e+00 4.72 -2.410647599e+00 -2.410647599e+00 4.74 -2.372157988e+00 -2.372157988e+00 4.76 -2.333950499e+00 -2.333950499e+00 4.78 -2.296024632e+00 -2.296024632e+00 4.80 -2.258379905e+00 -2.258379905e+00 4.82 -2.221015858e+00 -2.221015858e+00 4.84 -2.183932072e+00 -2.183932072e+00 4.86 -2.147128179e+00 -2.147128179e+00 4.88 -2.110603876e+00 -2.110603876e+00 4.90 -2.074358938e+00 -2.074358938e+00 4.92 -2.034133453e+00 -2.034133453e+00 4.94 -1.935648947e+00 -1.935648947e+00 4.96 -1.633556804e+00 -1.633556804e+00 4.98 -9.187347088e-01 -9.187347088e-01 5.00 -1.204549936e-21 -1.205004150e-21 5.02 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 5.20 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