# 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 = HfNbTi2 # 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 3.712748504e+02 3.712748504e+02 1.00 3.504672353e+02 3.504672353e+02 1.02 3.307670830e+02 3.307670830e+02 1.04 3.121166928e+02 3.121166928e+02 1.06 2.944613166e+02 2.944613166e+02 1.08 2.777490103e+02 2.777490103e+02 1.10 2.619304938e+02 2.619304938e+02 1.12 2.469590165e+02 2.469590165e+02 1.14 2.327902306e+02 2.327902306e+02 1.16 2.193820697e+02 2.193820697e+02 1.18 2.066946342e+02 2.066946342e+02 1.20 1.946900814e+02 1.946900814e+02 1.22 1.833325219e+02 1.833325219e+02 1.24 1.725879206e+02 1.725879206e+02 1.26 1.624240031e+02 1.624240031e+02 1.28 1.528101659e+02 1.528101659e+02 1.30 1.437173918e+02 1.437173918e+02 1.32 1.351181692e+02 1.351181692e+02 1.34 1.269864157e+02 1.269864157e+02 1.36 1.192974048e+02 1.192974048e+02 1.38 1.120276972e+02 1.120276972e+02 1.40 1.051550747e+02 1.051550747e+02 1.42 9.865847787e+01 9.865847787e+01 1.44 9.251794681e+01 9.251794681e+01 1.46 8.671456464e+01 8.671456464e+01 1.48 8.123040403e+01 8.123040403e+01 1.50 7.604847632e+01 7.604847632e+01 1.52 7.115268326e+01 7.115268326e+01 1.54 6.652777116e+01 6.652777116e+01 1.56 6.215928728e+01 6.215928728e+01 1.58 5.803353854e+01 5.803353854e+01 1.60 5.413755222e+01 5.413755222e+01 1.62 5.045903867e+01 5.045903867e+01 1.64 4.698635599e+01 4.698635599e+01 1.66 4.370847634e+01 4.370847634e+01 1.68 4.061495414e+01 4.061495414e+01 1.70 3.769589573e+01 3.769589573e+01 1.72 3.494193050e+01 3.494193050e+01 1.74 3.234418385e+01 3.234418385e+01 1.76 2.989425127e+01 2.989425127e+01 1.78 2.758417384e+01 2.758417384e+01 1.80 2.540641495e+01 2.540641495e+01 1.82 2.335383814e+01 2.335383814e+01 1.84 2.141968618e+01 2.141968618e+01 1.86 1.959756117e+01 1.959756117e+01 1.88 1.788140564e+01 1.788140564e+01 1.90 1.626548471e+01 1.626548471e+01 1.92 1.474436908e+01 1.474436908e+01 1.94 1.331291892e+01 1.331291892e+01 1.96 1.196626862e+01 1.196626862e+01 1.98 1.069981215e+01 1.069981215e+01 2.00 9.509189491e+00 9.509189491e+00 2.02 8.390273661e+00 8.390273661e+00 2.04 7.339158422e+00 7.339158422e+00 2.06 6.352146559e+00 6.352146559e+00 2.08 5.425738800e+00 5.425738800e+00 2.10 4.556623303e+00 4.556623303e+00 2.12 3.741665699e+00 3.741665699e+00 2.14 2.977899652e+00 2.977899652e+00 2.16 2.262517918e+00 2.262517918e+00 2.18 1.592863867e+00 1.592863867e+00 2.20 9.664234545e-01 9.664234545e-01 2.22 3.808176120e-01 3.808176120e-01 2.24 -1.662049568e-01 -1.662049568e-01 2.26 -6.767746057e-01 -6.767746057e-01 2.28 -1.152907213e+00 -1.152907213e+00 2.30 -1.596510306e+00 -1.596510306e+00 2.32 -2.009388862e+00 -2.009388862e+00 2.34 -2.393250806e+00 -2.393250806e+00 2.36 -2.749712206e+00 -2.749712206e+00 2.38 -3.080302208e+00 -3.080302208e+00 2.40 -3.386466300e+00 -3.386466300e+00 2.42 -3.669566885e+00 -3.669566885e+00 2.44 -3.930892346e+00 -3.930892346e+00 2.46 -4.171662447e+00 -4.171662447e+00 2.48 -4.393031981e+00 -4.393031981e+00 2.50 -4.596094225e+00 -4.596094225e+00 2.52 -4.781884203e+00 -4.781884203e+00 2.54 -4.951381792e+00 -4.951381792e+00 2.56 -5.105514648e+00 -5.105514648e+00 2.58 -5.245161728e+00 -5.245161728e+00 2.60 -5.371160476e+00 -5.371160476e+00 2.62 -5.484305540e+00 -5.484305540e+00 2.64 -5.585348496e+00 -5.585348496e+00 2.66 -5.675000170e+00 -5.675000170e+00 2.68 -5.753932844e+00 -5.753932844e+00 2.70 -5.822782342e+00 -5.822782342e+00 2.72 -5.882150005e+00 -5.882150005e+00 2.74 -5.932604560e+00 -5.932604560e+00 2.76 -5.974683530e+00 -5.974683530e+00 2.78 -6.008889833e+00 -6.008889833e+00 2.80 -6.035695275e+00 -6.035695275e+00 2.82 -6.055546652e+00 -6.055546652e+00 2.84 -6.068879079e+00 -6.068879079e+00 2.86 -6.076155611e+00 -6.076155611e+00 2.88 -6.077824022e+00 -6.077824022e+00 2.90 -6.074302497e+00 -6.074302497e+00 2.92 -6.065981502e+00 -6.065981502e+00 2.94 -6.053233612e+00 -6.053233612e+00 2.96 -6.036433214e+00 -6.036433214e+00 2.98 -6.015933470e+00 -6.015933470e+00 3.00 -5.992061678e+00 -5.992061678e+00 3.02 -5.965120995e+00 -5.965120995e+00 3.04 -5.935392040e+00 -5.935392040e+00 3.06 -5.903134417e+00 -5.903134417e+00 3.08 -5.868588174e+00 -5.868588174e+00 3.10 -5.831975031e+00 -5.831975031e+00 3.12 -5.793499714e+00 -5.793499714e+00 3.14 -5.753351109e+00 -5.753351109e+00 3.16 -5.711703353e+00 -5.711703353e+00 3.18 -5.668716870e+00 -5.668716870e+00 3.20 -5.624539335e+00 -5.624539335e+00 3.22 -5.579306574e+00 -5.579306574e+00 3.24 -5.533143411e+00 -5.533143411e+00 3.26 -5.486164462e+00 -5.486164462e+00 3.28 -5.438474873e+00 -5.438474873e+00 3.30 -5.390171011e+00 -5.390171011e+00 3.32 -5.341341113e+00 -5.341341113e+00 3.34 -5.292065888e+00 -5.292065888e+00 3.36 -5.242419081e+00 -5.242419081e+00 3.38 -5.192468004e+00 -5.192468004e+00 3.40 -5.142274019e+00 -5.142274019e+00 3.42 -5.091893002e+00 -5.091893002e+00 3.44 -5.041375768e+00 -5.041375768e+00 3.46 -4.990768466e+00 -4.990768466e+00 3.48 -4.940112952e+00 -4.940112952e+00 3.50 -4.889447132e+00 -4.889447132e+00 3.52 -4.838805280e+00 -4.838805280e+00 3.54 -4.788218337e+00 -4.788218337e+00 3.56 -4.737714188e+00 -4.737714188e+00 3.58 -4.687317915e+00 -4.687317915e+00 3.60 -4.637052035e+00 -4.637052035e+00 3.62 -4.586936723e+00 -4.586936723e+00 3.64 -4.536990012e+00 -4.536990012e+00 3.66 -4.487227985e+00 -4.487227985e+00 3.68 -4.437664944e+00 -4.437664944e+00 3.70 -4.388313577e+00 -4.388313577e+00 3.72 -4.339185101e+00 -4.339185101e+00 3.74 -4.290289404e+00 -4.290289404e+00 3.76 -4.241635166e+00 -4.241635166e+00 3.78 -4.193229979e+00 -4.193229979e+00 3.80 -4.145080449e+00 -4.145080449e+00 3.82 -4.097192301e+00 -4.097192301e+00 3.84 -4.049570461e+00 -4.049570461e+00 3.86 -4.002219142e+00 -4.002219142e+00 3.88 -3.955141919e+00 -3.955141919e+00 3.90 -3.908341798e+00 -3.908341798e+00 3.92 -3.861821274e+00 -3.861821274e+00 3.94 -3.815582395e+00 -3.815582395e+00 3.96 -3.769626807e+00 -3.769626807e+00 3.98 -3.723955808e+00 -3.723955808e+00 4.00 -3.678570380e+00 -3.678570380e+00 4.02 -3.633471240e+00 -3.633471240e+00 4.04 -3.588658862e+00 -3.588658862e+00 4.06 -3.544133518e+00 -3.544133518e+00 4.08 -3.499895299e+00 -3.499895299e+00 4.10 -3.455944145e+00 -3.455944145e+00 4.12 -3.412279861e+00 -3.412279861e+00 4.14 -3.368902142e+00 -3.368902142e+00 4.16 -3.325810590e+00 -3.325810590e+00 4.18 -3.283004723e+00 -3.283004723e+00 4.20 -3.240483997e+00 -3.240483997e+00 4.22 -3.198247812e+00 -3.198247812e+00 4.24 -3.156295521e+00 -3.156295521e+00 4.26 -3.113376656e+00 -3.113376656e+00 4.28 -3.043739952e+00 -3.043739952e+00 4.30 -2.871956445e+00 -2.871956445e+00 4.32 -2.555526005e+00 -2.555526005e+00 4.34 -2.430292611e+00 -2.430292611e+00 4.36 -2.395324737e+00 -2.395324737e+00 4.38 -2.360616337e+00 -2.360616337e+00 4.40 -2.326164426e+00 -2.326164426e+00 4.42 -2.291966072e+00 -2.291966072e+00 4.44 -2.258018401e+00 -2.258018401e+00 4.46 -2.224318606e+00 -2.224318606e+00 4.48 -2.190863945e+00 -2.190863945e+00 4.50 -2.157651750e+00 -2.157651750e+00 4.52 -2.124679432e+00 -2.124679432e+00 4.54 -2.091944483e+00 -2.091944483e+00 4.56 -2.059444485e+00 -2.059444485e+00 4.58 -2.027177111e+00 -2.027177111e+00 4.60 -1.995140137e+00 -1.995140137e+00 4.62 -1.963331443e+00 -1.963331443e+00 4.64 -1.931749020e+00 -1.931749020e+00 4.66 -1.900390980e+00 -1.900390980e+00 4.68 -1.869255562e+00 -1.869255562e+00 4.70 -1.838341141e+00 -1.838341141e+00 4.72 -1.807646234e+00 -1.807646234e+00 4.74 -1.777169513e+00 -1.777169513e+00 4.76 -1.746909813e+00 -1.746909813e+00 4.78 -1.716866140e+00 -1.716866140e+00 4.80 -1.687037687e+00 -1.687037687e+00 4.82 -1.657423841e+00 -1.657423841e+00 4.84 -1.628024197e+00 -1.628024197e+00 4.86 -1.598838568e+00 -1.598838568e+00 4.88 -1.569867000e+00 -1.569867000e+00 4.90 -1.541109783e+00 -1.541109783e+00 4.92 -1.509096723e+00 -1.509096723e+00 4.94 -1.429805987e+00 -1.429805987e+00 4.96 -1.189057663e+00 -1.189057663e+00 4.98 -6.444256428e-01 -6.444256428e-01 5.00 -7.781412172e-22 -7.788844596e-22 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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