# 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 = HfTi # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan -4.041910026e+01 -4.041910026e+01 nan nan 0.80 nan nan nan nan -3.699024439e+01 -3.699024439e+01 nan nan 0.82 nan nan nan nan -3.379972433e+01 -3.379972433e+01 nan nan 0.84 nan nan nan nan -3.083377083e+01 -3.083377083e+01 nan nan 0.86 nan nan nan nan -2.807931588e+01 -2.807931588e+01 nan nan 0.88 nan nan nan nan -2.552395990e+01 -2.552395990e+01 nan nan 0.90 -2.275203709e+01 -2.275203709e+01 nan nan -2.315594039e+01 -2.315594039e+01 nan nan 0.92 -1.981663598e+01 -1.981663598e+01 nan nan -2.096410213e+01 -2.096410213e+01 nan nan 0.94 -1.711627102e+01 -1.711627102e+01 nan nan -1.893786842e+01 -1.893786842e+01 nan nan 0.96 -1.463654118e+01 -1.463654118e+01 nan nan -1.706721383e+01 -1.706721383e+01 nan nan 0.98 -1.236380076e+01 -1.236380076e+01 1.309912585e+01 1.309912585e+01 -1.534263804e+01 -1.534263804e+01 nan nan 1.00 -1.028512346e+01 -1.028512346e+01 1.568309780e+01 1.568309780e+01 -1.375514085e+01 -1.375514085e+01 2.430449509e+01 2.430449509e+01 1.02 -8.388268302e+00 -8.388268302e+00 1.797024859e+01 1.797024859e+01 -1.229619829e+01 -1.229619829e+01 2.606498788e+01 2.606498788e+01 1.04 -6.661646841e+00 -6.661646841e+00 1.998132110e+01 1.998132110e+01 -1.095773989e+01 -1.095773989e+01 2.758891687e+01 2.758891687e+01 1.06 -5.094291905e+00 -5.094291905e+00 2.173588154e+01 2.173588154e+01 -9.732126783e+00 -9.732126783e+00 2.889300842e+01 2.889300842e+01 1.08 -3.675827802e+00 -3.675827802e+00 2.325237851e+01 2.325237851e+01 -8.612131001e+00 -8.612131001e+00 2.999305266e+01 2.999305266e+01 1.10 -2.396441731e+00 -2.396441731e+00 2.454819953e+01 2.454819953e+01 -7.590915526e+00 -7.590915526e+00 3.090394965e+01 3.090394965e+01 1.12 -1.246856510e+00 -1.246856510e+00 2.563972481e+01 2.563972481e+01 -6.662015312e+00 -6.662015312e+00 3.163975337e+01 3.163975337e+01 1.14 -2.183046105e-01 -2.183046105e-01 2.654237854e+01 2.654237854e+01 -5.819319195e+00 -5.819319195e+00 3.221371357e+01 3.221371357e+01 1.16 6.974967871e-01 6.974967871e-01 2.727067777e+01 2.727067777e+01 -5.057052539e+00 -5.057052539e+00 3.263831593e+01 3.263831593e+01 1.18 1.508369513e+00 1.508369513e+00 2.783827907e+01 2.783827907e+01 -4.369760720e+00 -4.369760720e+00 3.292532024e+01 3.292532024e+01 1.20 2.221697053e+00 2.221697053e+00 2.825802284e+01 2.825802284e+01 -3.752293377e+00 -3.752293377e+00 3.308579688e+01 3.308579688e+01 1.22 2.844446260e+00 2.844446260e+00 2.854197571e+01 2.854197571e+01 -3.199789314e+00 -3.199789314e+00 3.313016167e+01 3.313016167e+01 1.24 3.383187975e+00 3.383187975e+00 2.870147077e+01 2.870147077e+01 -2.707662153e+00 -2.707662153e+00 3.306820904e+01 3.306820904e+01 1.26 3.844116756e+00 3.844116756e+00 2.874714599e+01 2.874714599e+01 -2.271586629e+00 -2.271586629e+00 3.290914368e+01 3.290914368e+01 1.28 4.233069741e+00 4.233069741e+00 2.868898079e+01 2.868898079e+01 -1.887485472e+00 -1.887485472e+00 3.266161083e+01 3.266161083e+01 1.30 4.555544561e+00 4.555544561e+00 2.853633081e+01 2.853633081e+01 -1.551516969e+00 -1.551516969e+00 3.233372502e+01 3.233372502e+01 1.32 4.816716512e+00 4.816716512e+00 2.829796110e+01 2.829796110e+01 -1.260063029e+00 -1.260063029e+00 3.193309755e+01 3.193309755e+01 1.34 5.021454908e+00 5.021454908e+00 2.798207762e+01 2.798207762e+01 -1.009717831e+00 -1.009717831e+00 3.146686270e+01 3.146686270e+01 1.36 5.174338643e+00 5.174338643e+00 2.759635729e+01 2.759635729e+01 -7.972770185e-01 -7.972770185e-01 3.094170262e+01 3.094170262e+01 1.38 5.279671095e+00 5.279671095e+00 2.714797656e+01 2.714797656e+01 -6.197273508e-01 -6.197273508e-01 3.036387117e+01 3.036387117e+01 1.40 5.341494305e+00 5.341494305e+00 2.664363858e+01 2.664363858e+01 -4.742368683e-01 -4.742368683e-01 2.973921660e+01 2.973921660e+01 1.42 5.363602472e+00 5.363602472e+00 2.608959905e+01 2.608959905e+01 -3.581455246e-01 -3.581455246e-01 2.907320304e+01 2.907320304e+01 1.44 5.349554870e+00 5.349554870e+00 2.549169082e+01 2.549169082e+01 -2.689562278e-01 -2.689562278e-01 2.837093117e+01 2.837093117e+01 1.46 5.302688104e+00 5.302688104e+00 2.485534728e+01 2.485534728e+01 -2.043263414e-01 -2.043263414e-01 2.763715771e+01 2.763715771e+01 1.48 5.226127815e+00 5.226127815e+00 2.418562454e+01 2.418562454e+01 -1.620595668e-01 -1.620595668e-01 2.687631410e+01 2.687631410e+01 1.50 5.122799849e+00 5.122799849e+00 2.348722263e+01 2.348722263e+01 -1.400981992e-01 -1.400981992e-01 2.609252426e+01 2.609252426e+01 1.52 4.995440854e+00 4.995440854e+00 2.276450552e+01 2.276450552e+01 -1.365157852e-01 -1.365157852e-01 2.528962143e+01 2.528962143e+01 1.54 4.846608412e+00 4.846608412e+00 2.202152022e+01 2.202152022e+01 -1.495100999e-01 -1.495100999e-01 2.447116431e+01 2.447116431e+01 1.56 4.678690676e+00 4.678690676e+00 2.126201490e+01 2.126201490e+01 -1.773964695e-01 -1.773964695e-01 2.364045231e+01 2.364045231e+01 1.58 4.493915520e+00 4.493915520e+00 2.048945608e+01 2.048945608e+01 -2.186014333e-01 -2.186014333e-01 2.280054008e+01 2.280054008e+01 1.60 4.294359290e+00 4.294359290e+00 1.970704501e+01 1.970704501e+01 -2.716566816e-01 -2.716566816e-01 2.195425138e+01 2.195425138e+01 1.62 4.081955106e+00 4.081955106e+00 1.891773315e+01 1.891773315e+01 -3.351933077e-01 -3.351933077e-01 2.110419223e+01 2.110419223e+01 1.64 3.858500758e+00 3.858500758e+00 1.812423688e+01 1.812423688e+01 -4.079363415e-01 -4.079363415e-01 2.025276339e+01 2.025276339e+01 1.66 3.625666241e+00 3.625666241e+00 1.732905152e+01 1.732905152e+01 -4.886995299e-01 -4.886995299e-01 1.940217227e+01 1.940217227e+01 1.68 3.385000898e+00 3.385000898e+00 1.653446454e+01 1.653446454e+01 -5.763803970e-01 -5.763803970e-01 1.855444418e+01 1.855444418e+01 1.70 3.137940221e+00 3.137940221e+00 1.574256810e+01 1.574256810e+01 -6.699555349e-01 -6.699555349e-01 1.771143308e+01 1.771143308e+01 1.72 2.885812328e+00 2.885812328e+00 1.495527105e+01 1.495527105e+01 -7.684761224e-01 -7.684761224e-01 1.687483179e+01 1.687483179e+01 1.74 2.629844095e+00 2.629844095e+00 1.417431014e+01 1.417431014e+01 -8.710636835e-01 -8.710636835e-01 1.604618159e+01 1.604618159e+01 1.76 2.371167005e+00 2.371167005e+00 1.340126077e+01 1.340126077e+01 -9.769060408e-01 -9.769060408e-01 1.522688146e+01 1.522688146e+01 1.78 2.110822700e+00 2.110822700e+00 1.263754709e+01 1.263754709e+01 -1.085253476e+00 -1.085253476e+00 1.441819675e+01 1.441819675e+01 1.80 1.849768240e+00 1.849768240e+00 1.188445165e+01 1.188445165e+01 -1.195415093e+00 -1.195415093e+00 1.362126747e+01 1.362126747e+01 1.82 1.588881120e+00 1.588881120e+00 1.114312443e+01 1.114312443e+01 -1.306755350e+00 -1.306755350e+00 1.283711611e+01 1.283711611e+01 1.84 1.328964015e+00 1.328964015e+00 1.041459151e+01 1.041459151e+01 -1.418690778e+00 -1.418690778e+00 1.206665505e+01 1.206665505e+01 1.86 1.070749290e+00 1.070749290e+00 9.699763155e+00 9.699763155e+00 -1.530686868e+00 -1.530686868e+00 1.131069366e+01 1.131069366e+01 1.88 8.149032793e-01 8.149032793e-01 8.999441543e+00 8.999441543e+00 -1.642255104e+00 -1.642255104e+00 1.056994491e+01 1.056994491e+01 1.90 5.620303480e-01 5.620303480e-01 8.314328039e+00 8.314328039e+00 -1.752950168e+00 -1.752950168e+00 9.845031706e+00 9.845031706e+00 1.92 3.126767348e-01 3.126767348e-01 7.645030076e+00 7.645030076e+00 -1.862367281e+00 -1.862367281e+00 9.136492900e+00 9.136492900e+00 1.94 6.733420973e-02 6.733420973e-02 6.992067663e+00 6.992067663e+00 -1.970139672e+00 -1.970139672e+00 8.444788933e+00 8.444788933e+00 1.96 -1.735565174e-01 -1.735565174e-01 6.355879519e+00 6.355879519e+00 -2.075936232e+00 -2.075936232e+00 7.770307138e+00 7.770307138e+00 1.98 -4.096027300e-01 -4.096027300e-01 5.736828876e+00 5.736828876e+00 -2.179459385e+00 -2.179459385e+00 7.113366531e+00 7.113366531e+00 2.00 -6.404563933e-01 -6.404563933e-01 5.135208953e+00 5.135208953e+00 -2.280442812e+00 -2.280442812e+00 6.474222884e+00 6.474222884e+00 2.02 -8.658111069e-01 -8.658111069e-01 4.551248114e+00 4.551248114e+00 -2.378649346e+00 -2.378649346e+00 5.853073398e+00 5.853073398e+00 2.04 -1.085399324e+00 -1.085399324e+00 3.985114742e+00 3.985114742e+00 -2.473869058e+00 -2.473869058e+00 5.250060985e+00 5.250060985e+00 2.06 -1.298989731e+00 -1.298989731e+00 3.436921827e+00 3.436921827e+00 -2.565917446e+00 -2.565917446e+00 4.665278299e+00 4.665278299e+00 2.08 -1.506384762e+00 -1.506384762e+00 2.906731281e+00 2.906731281e+00 -2.654633728e+00 -2.654633728e+00 4.098771537e+00 4.098771537e+00 2.10 -1.707418251e+00 -1.707418251e+00 2.394558022e+00 2.394558022e+00 -2.739879216e+00 -2.739879216e+00 3.550544044e+00 3.550544044e+00 2.12 -1.901953216e+00 -1.901953216e+00 1.900373793e+00 1.900373793e+00 -2.821535793e+00 -2.821535793e+00 3.020559693e+00 3.020559693e+00 2.14 -2.089879758e+00 -2.089879758e+00 1.424110773e+00 1.424110773e+00 -2.899504470e+00 -2.899504470e+00 2.508746081e+00 2.508746081e+00 2.16 -2.271113082e+00 -2.271113082e+00 9.656649656e-01 9.656649656e-01 -2.973704018e+00 -2.973704018e+00 2.014997547e+00 2.014997547e+00 2.18 -2.445591630e+00 -2.445591630e+00 5.248993779e-01 5.248993779e-01 -3.044069688e+00 -3.044069688e+00 1.539178027e+00 1.539178027e+00 2.20 -2.613275315e+00 -2.613275315e+00 1.016470134e-01 1.016470134e-01 -3.110551997e+00 -3.110551997e+00 1.081123863e+00 1.081123863e+00 2.22 -2.774143856e+00 -2.774143856e+00 -3.042863213e-01 -3.042863213e-01 -3.173115583e+00 -3.173115583e+00 6.406461780e-01 6.406461780e-01 2.24 -2.928195213e+00 -2.928195213e+00 -6.931193891e-01 -6.931193891e-01 -3.231738133e+00 -3.231738133e+00 2.175331600e-01 2.175331600e-01 2.26 -3.075444107e+00 -3.075444107e+00 -1.065093053e+00 -1.065093053e+00 -3.286409369e+00 -3.286409369e+00 -1.884477135e-01 -1.884477135e-01 2.28 -3.215920630e+00 -3.215920630e+00 -1.420467968e+00 -1.420467968e+00 -3.337130092e+00 -3.337130092e+00 -5.775475928e-01 -5.775475928e-01 2.30 -3.349668937e+00 -3.349668937e+00 -1.759522420e+00 -1.759522420e+00 -3.383911292e+00 -3.383911292e+00 -9.500343025e-01 -9.500343025e-01 2.32 -3.476746006e+00 -3.476746006e+00 -2.082550306e+00 -2.082550306e+00 -3.426773301e+00 -3.426773301e+00 -1.306190506e+00 -1.306190506e+00 2.34 -3.597220493e+00 -3.597220493e+00 -2.389859243e+00 -2.389859243e+00 -3.465745007e+00 -3.465745007e+00 -1.646311990e+00 -1.646311990e+00 2.36 -3.711171631e+00 -3.711171631e+00 -2.681768812e+00 -2.681768812e+00 -3.500863112e+00 -3.500863112e+00 -1.970706062e+00 -1.970706062e+00 2.38 -3.818688219e+00 -3.818688219e+00 -2.958608907e+00 -2.958608907e+00 -3.532171437e+00 -3.532171437e+00 -2.279690039e+00 -2.279690039e+00 2.40 -3.919867657e+00 -3.919867657e+00 -3.220718211e+00 -3.220718211e+00 -3.559720274e+00 -3.559720274e+00 -2.573589856e+00 -2.573589856e+00 2.42 -4.014815049e+00 -4.014815049e+00 -3.468442770e+00 -3.468442770e+00 -3.583565776e+00 -3.583565776e+00 -2.852738747e+00 -2.852738747e+00 2.44 -4.103642364e+00 -4.103642364e+00 -3.702134664e+00 -3.702134664e+00 -3.603769391e+00 -3.603769391e+00 -3.117476027e+00 -3.117476027e+00 2.46 -4.186467647e+00 -4.186467647e+00 -3.922150786e+00 -3.922150786e+00 -3.620397330e+00 -3.620397330e+00 -3.368145958e+00 -3.368145958e+00 2.48 -4.263414278e+00 -4.263414278e+00 -4.128851695e+00 -4.128851695e+00 -3.633520072e+00 -3.633520072e+00 -3.605096686e+00 -3.605096686e+00 2.50 -4.334610291e+00 -4.334610291e+00 -4.322600565e+00 -4.322600565e+00 -3.643211905e+00 -3.643211905e+00 -3.828679263e+00 -3.828679263e+00 2.52 -4.400187724e+00 -4.400187724e+00 -4.503762210e+00 -4.503762210e+00 -3.649550499e+00 -3.649550499e+00 -4.039246733e+00 -4.039246733e+00 2.54 -4.460282026e+00 -4.460282026e+00 -4.672702181e+00 -4.672702181e+00 -3.652616504e+00 -3.652616504e+00 -4.237153289e+00 -4.237153289e+00 2.56 -4.515031492e+00 -4.515031492e+00 -4.829785936e+00 -4.829785936e+00 -3.652493182e+00 -3.652493182e+00 -4.422753491e+00 -4.422753491e+00 2.58 -4.564576751e+00 -4.564576751e+00 -4.975378083e+00 -4.975378083e+00 -3.649266070e+00 -3.649266070e+00 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