# 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 = Nb3Ti # 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 4.259470738e+02 nan nan 0.92 4.017700057e+02 nan nan 0.94 3.788637052e+02 nan nan 0.96 3.571639230e+02 nan nan 0.98 3.366095819e+02 4.225459805e+02 nan 1.00 3.171426227e+02 4.002337007e+02 nan 1.02 2.987078578e+02 3.790184596e+02 4.042079800e+02 1.04 2.812528315e+02 3.588480266e+02 3.836464939e+02 1.06 2.647276871e+02 3.396726165e+02 3.640541959e+02 1.08 2.490850406e+02 3.214447757e+02 3.453870427e+02 1.10 2.342798601e+02 3.041192745e+02 3.276029507e+02 1.12 2.202693510e+02 2.876530038e+02 3.106617105e+02 1.14 2.070128473e+02 2.720048769e+02 2.945249041e+02 1.16 1.944717072e+02 2.571357356e+02 2.791558266e+02 1.18 1.826092145e+02 2.430082605e+02 2.645194109e+02 1.20 1.713904847e+02 2.295868861e+02 2.505821556e+02 1.22 1.607823746e+02 2.168377188e+02 2.373120559e+02 1.24 1.507533980e+02 2.047284593e+02 2.246785384e+02 1.26 1.412736438e+02 1.932283289e+02 2.126523975e+02 1.28 1.323146991e+02 1.823079982e+02 2.012057351e+02 1.30 1.238495756e+02 1.719395203e+02 1.903119036e+02 1.32 1.158526397e+02 1.620962656e+02 1.799454500e+02 1.34 1.082995456e+02 1.527528615e+02 1.700820637e+02 1.36 1.011671725e+02 1.438851330e+02 1.606985257e+02 1.38 9.443356381e+01 1.354700472e+02 1.517726609e+02 1.40 8.807786994e+01 1.274856601e+02 1.432832913e+02 1.42 8.208029379e+01 1.199110658e+02 1.352101924e+02 1.44 7.642203870e+01 1.127263479e+02 1.275340509e+02 1.46 7.108525908e+01 1.059125336e+02 1.202364242e+02 1.48 6.605301337e+01 9.945154935e+01 1.132997019e+02 1.50 6.130921930e+01 9.332617891e+01 1.067070690e+02 1.52 5.683861136e+01 8.752002334e+01 1.004424707e+02 1.54 5.262670026e+01 8.201746274e+01 9.449057841e+01 1.56 4.865973445e+01 7.680361978e+01 8.883675758e+01 1.58 4.492466348e+01 7.186432497e+01 8.346703700e+01 1.60 4.140910316e+01 6.718608347e+01 7.836807920e+01 1.62 3.810130235e+01 6.275604353e+01 7.352715226e+01 1.64 3.499011152e+01 5.856196628e+01 6.893210290e+01 1.66 3.206495268e+01 5.459219704e+01 6.457133064e+01 1.68 2.931579091e+01 5.083563787e+01 6.043376322e+01 1.70 2.673310721e+01 4.728172145e+01 5.650883302e+01 1.72 2.430787273e+01 4.392038613e+01 5.278645452e+01 1.74 2.203152419e+01 4.074205220e+01 4.925700279e+01 1.76 1.989594060e+01 3.773759917e+01 4.591129291e+01 1.78 1.789342107e+01 3.489834423e+01 4.274056026e+01 1.80 1.601666370e+01 3.221602160e+01 3.973644175e+01 1.82 1.425874554e+01 2.968276291e+01 3.689095782e+01 1.84 1.261310353e+01 2.729107842e+01 3.419649526e+01 1.86 1.107351635e+01 2.503383926e+01 3.164579075e+01 1.88 9.634087214e+00 2.290426030e+01 2.923191519e+01 1.90 8.289227468e+00 2.089588399e+01 2.694825870e+01 1.92 7.033641030e+00 1.900256486e+01 2.478851624e+01 1.94 5.862309580e+00 1.721845475e+01 2.274667389e+01 1.96 4.770478492e+00 1.553798879e+01 2.081699581e+01 1.98 3.753643455e+00 1.395587196e+01 1.899401162e+01 2.00 2.807537770e+00 1.246706631e+01 1.727250453e+01 2.02 1.928120266e+00 1.106677879e+01 1.564749981e+01 2.04 1.111563818e+00 9.750449633e+00 1.411425392e+01 2.06 3.542444390e-01 8.513741276e+00 1.266824405e+01 2.08 -3.472690855e-01 7.352527819e+00 1.130515811e+01 2.10 -9.962250504e-01 6.262884957e+00 1.002088522e+01 2.12 -1.595698191e+00 5.241080401e+00 8.811506580e+00 2.14 -2.148598572e+00 4.283564732e+00 7.673286766e+00 2.16 -2.657680043e+00 3.386962698e+00 6.602665406e+00 2.18 -3.125548257e+00 2.548064910e+00 5.596249229e+00 2.20 -3.554668302e+00 1.763819930e+00 4.650804470e+00 2.22 -3.947371937e+00 1.031326733e+00 3.763249603e+00 2.24 -4.305864479e+00 3.478275187e-01 2.930648421e+00 2.26 -4.632231331e+00 -2.892991335e-01 2.150203398e+00 2.28 -4.928444193e+00 -8.825447938e-01 1.419249365e+00 2.30 -5.196366952e+00 -1.434277398e+00 7.352474699e-01 2.32 -5.437761281e+00 -1.946747178e+00 9.577939241e-02 2.34 -5.654291955e+00 -2.422092304e+00 -5.014581655e-01 2.36 -5.847531896e+00 -2.862344269e+00 -1.058658751e+00 2.38 -6.018966965e+00 -3.269433017e+00 -1.577911195e+00 2.40 -6.170000514e+00 -3.645191824e+00 -2.061204418e+00 2.42 -6.301957701e+00 -3.991361958e+00 -2.510432022e+00 2.44 -6.416089597e+00 -4.309597109e+00 -2.927396676e+00 2.46 -6.513577069e+00 -4.601476980e+00 -3.313814304e+00 2.48 -6.595534485e+00 -4.868556390e+00 -3.671318084e+00 2.50 -6.663013210e+00 -5.112325448e+00 -4.001462269e+00 2.52 -6.717004932e+00 -5.334190372e+00 -4.305725833e+00 2.54 -6.758462119e+00 -5.535478108e+00 -4.585515956e+00 2.56 -6.788386284e+00 -5.717440733e+00 -4.842171347e+00 2.58 -6.807749877e+00 -5.881259622e+00 -5.076965420e+00 2.60 -6.817455278e+00 -6.028049383e+00 -5.291109330e+00 2.62 -6.818339369e+00 -6.158861569e+00 -5.485754862e+00 2.64 -6.811177898e+00 -6.274688193e+00 -5.661997200e+00 2.66 -6.796689577e+00 -6.376465047e+00 -5.820877561e+00 2.68 -6.775539926e+00 -6.465074832e+00 -5.963385719e+00 2.70 -6.748344867e+00 -6.541350125e+00 -6.090462404e+00 2.72 -6.715674105e+00 -6.606076171e+00 -6.203001602e+00 2.74 -6.678054281e+00 -6.659993527e+00 -6.301852744e+00 2.76 -6.635971939e+00 -6.703800559e+00 -6.387822798e+00 2.78 -6.589876291e+00 -6.738155798e+00 -6.461678264e+00 2.80 -6.540181815e+00 -6.763680165e+00 -6.524147081e+00 2.82 -6.487270678e+00 -6.780959068e+00 -6.575920432e+00 2.84 -6.431520317e+00 -6.790556276e+00 -6.617672314e+00 2.86 -6.374659227e+00 -6.793054167e+00 -6.650118756e+00 2.88 -6.320087382e+00 -6.789011106e+00 -6.673952800e+00 2.90 -6.258570290e+00 -6.778947692e+00 -6.689822885e+00 2.92 -6.194022978e+00 -6.763349157e+00 -6.698335504e+00 2.94 -6.127991999e+00 -6.742667610e+00 -6.700057716e+00 2.96 -6.060689128e+00 -6.717324151e+00 -6.695519502e+00 2.98 -5.992308358e+00 -6.687710853e+00 -6.685216010e+00 3.00 -5.923027216e+00 -6.654192628e+00 -6.669609651e+00 3.02 -5.853007988e+00 -6.617108513e+00 -6.649132095e+00 3.04 -5.782398858e+00 -6.576768528e+00 -6.624186143e+00 3.06 -5.711334972e+00 -6.533464312e+00 -6.595147501e+00 3.08 -5.639939431e+00 -6.487491765e+00 -6.562366443e+00 3.10 -5.568324209e+00 -6.439089480e+00 -6.526169386e+00 3.12 -5.496591015e+00 -6.388492391e+00 -6.486860376e+00 3.14 -5.424832091e+00 -6.335918811e+00 -6.444722481e+00 3.16 -5.353130951e+00 -6.281571250e+00 -6.400019108e+00 3.18 -5.281563077e+00 -6.225637478e+00 -6.352995244e+00 3.20 -5.210196555e+00 -6.168291509e+00 -6.303878626e+00 3.22 -5.139092671e+00 -6.109694530e+00 -6.252880834e+00 3.24 -5.068306466e+00 -6.049995770e+00 -6.200198329e+00 3.26 -4.997887247e+00 -5.989333312e+00 -6.146013427e+00 3.28 -4.927879058e+00 -5.927834857e+00 -6.090495213e+00 3.30 -4.858321127e+00 -5.865618437e+00 -6.033800402e+00 3.32 -4.789248267e+00 -5.802793080e+00 -5.976074150e+00 3.34 -4.720691257e+00 -5.739459439e+00 -5.917450813e+00 3.36 -4.652677188e+00 -5.675710373e+00 -5.858054662e+00 3.38 -4.585229788e+00 -5.611631496e+00 -5.798000556e+00 3.40 -4.518369716e+00 -5.547301683e+00 -5.737394571e+00 3.42 -4.452114838e+00 -5.482793554e+00 -5.676334590e+00 3.44 -4.386480482e+00 -5.418173912e+00 -5.614910864e+00 3.46 -4.321479670e+00 -5.353504167e+00 -5.553206527e+00 3.48 -4.257123331e+00 -5.288840718e+00 -5.491331613e+00 3.50 -4.193420502e+00 -5.224235320e+00 -5.430073466e+00 3.52 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