# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Nitol-M-S-Echeverria-M-J-Dang-K-et-al--V-Nb-Ta-Ti-Zr # implementation = 2024--Nitol-M-S--V-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = Nb2VZr # 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 2024-03-01 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 nan nan 1.00 nan nan 1.02 nan nan 1.04 nan nan 1.06 nan nan 1.08 nan nan 1.10 nan nan 1.12 1.929567097e+02 1.929567097e+02 1.14 1.831777268e+02 1.831777268e+02 1.16 1.738398525e+02 1.738398525e+02 1.18 1.649240092e+02 1.649240092e+02 1.20 1.564119414e+02 1.564119414e+02 1.22 1.482861791e+02 1.482861791e+02 1.24 1.405300037e+02 1.405300037e+02 1.26 1.331274145e+02 1.331274145e+02 1.28 1.260630977e+02 1.260630977e+02 1.30 1.193223961e+02 1.193223961e+02 1.32 1.128912805e+02 1.128912805e+02 1.34 1.067563221e+02 1.067563221e+02 1.36 1.009046670e+02 1.009046670e+02 1.38 9.532401042e+01 9.532401042e+01 1.40 9.000257358e+01 9.000257358e+01 1.42 8.492908054e+01 8.492908054e+01 1.44 8.009273663e+01 8.009273663e+01 1.46 7.548320765e+01 7.548320765e+01 1.48 7.109060001e+01 7.109060001e+01 1.50 6.690544184e+01 6.690544184e+01 1.52 6.291866484e+01 6.291866484e+01 1.54 5.912158696e+01 5.912158696e+01 1.56 5.550589589e+01 5.550589589e+01 1.58 5.206363326e+01 5.206363326e+01 1.60 4.878717944e+01 4.878717944e+01 1.62 4.566923921e+01 4.566923921e+01 1.64 4.270282782e+01 4.270282782e+01 1.66 3.988125787e+01 3.988125787e+01 1.68 3.719812661e+01 3.719812661e+01 1.70 3.464730387e+01 3.464730387e+01 1.72 3.222292050e+01 3.222292050e+01 1.74 2.991935731e+01 2.991935731e+01 1.76 2.773123447e+01 2.773123447e+01 1.78 2.565340141e+01 2.565340141e+01 1.80 2.368092708e+01 2.368092708e+01 1.82 2.180909077e+01 2.180909077e+01 1.84 2.003337311e+01 2.003337311e+01 1.86 1.834944769e+01 1.834944769e+01 1.88 1.675317285e+01 1.675317285e+01 1.90 1.524058396e+01 1.524058396e+01 1.92 1.380788591e+01 1.380788591e+01 1.94 1.245144602e+01 1.245144602e+01 1.96 1.116778717e+01 1.116778717e+01 1.98 9.953581325e+00 9.953581325e+00 2.00 8.805643192e+00 8.805643192e+00 2.02 7.720924281e+00 7.720924281e+00 2.04 6.696507135e+00 6.696507135e+00 2.06 5.729599839e+00 5.729599839e+00 2.08 4.817530742e+00 4.817530742e+00 2.10 3.957743421e+00 3.957743421e+00 2.12 3.147791836e+00 3.147791836e+00 2.14 2.385335705e+00 2.385335705e+00 2.16 1.668136062e+00 1.668136062e+00 2.18 9.940510112e-01 9.940510112e-01 2.20 3.610316509e-01 3.610316509e-01 2.22 -2.328818277e-01 -2.328818277e-01 2.24 -7.895638809e-01 -7.895638809e-01 2.26 -1.310807193e+00 -1.310807193e+00 2.28 -1.798326113e+00 -1.798326113e+00 2.30 -2.253759940e+00 -2.253759940e+00 2.32 -2.678676080e+00 -2.678676080e+00 2.34 -3.074573066e+00 -3.074573066e+00 2.36 -3.442883453e+00 -3.442883453e+00 2.38 -3.784976595e+00 -3.784976595e+00 2.40 -4.102161303e+00 -4.102161303e+00 2.42 -4.395688394e+00 -4.395688394e+00 2.44 -4.666753139e+00 -4.666753139e+00 2.46 -4.916497596e+00 -4.916497596e+00 2.48 -5.146012864e+00 -5.146012864e+00 2.50 -5.356341231e+00 -5.356341231e+00 2.52 -5.548478232e+00 -5.548478232e+00 2.54 -5.723374634e+00 -5.723374634e+00 2.56 -5.881938324e+00 -5.881938324e+00 2.58 -6.025036129e+00 -6.025036129e+00 2.60 -6.153495558e+00 -6.153495558e+00 2.62 -6.268106466e+00 -6.268106466e+00 2.64 -6.369622659e+00 -6.369622659e+00 2.66 -6.458763424e+00 -6.458763424e+00 2.68 -6.536215003e+00 -6.536215003e+00 2.70 -6.602631997e+00 -6.602631997e+00 2.72 -6.658638721e+00 -6.658638721e+00 2.74 -6.704830498e+00 -6.704830498e+00 2.76 -6.741774897e+00 -6.741774897e+00 2.78 -6.770012928e+00 -6.770012928e+00 2.80 -6.790060177e+00 -6.790060177e+00 2.82 -6.802407904e+00 -6.802407904e+00 2.84 -6.807524087e+00 -6.807524087e+00 2.86 -6.805854429e+00 -6.805854429e+00 2.88 -6.797823317e+00 -6.797823317e+00 2.90 -6.783834752e+00 -6.783834752e+00 2.92 -6.764273223e+00 -6.764273223e+00 2.94 -6.739504565e+00 -6.739504565e+00 2.96 -6.709876764e+00 -6.709876764e+00 2.98 -6.675720739e+00 -6.675720739e+00 3.00 -6.637351087e+00 -6.637351087e+00 3.02 -6.595066800e+00 -6.595066800e+00 3.04 -6.549151947e+00 -6.549151947e+00 3.06 -6.499876334e+00 -6.499876334e+00 3.08 -6.447496130e+00 -6.447496130e+00 3.10 -6.392254476e+00 -6.392254476e+00 3.12 -6.334382055e+00 -6.334382055e+00 3.14 -6.274097652e+00 -6.274097652e+00 3.16 -6.211608679e+00 -6.211608679e+00 3.18 -6.147111689e+00 -6.147111689e+00 3.20 -6.080792860e+00 -6.080792860e+00 3.22 -6.012828459e+00 -6.012828459e+00 3.24 -5.943385295e+00 -5.943385295e+00 3.26 -5.872621139e+00 -5.872621139e+00 3.28 -5.800685142e+00 -5.800685142e+00 3.30 -5.727718221e+00 -5.727718221e+00 3.32 -5.653853441e+00 -5.653853441e+00 3.34 -5.579216368e+00 -5.579216368e+00 3.36 -5.503925421e+00 -5.503925421e+00 3.38 -5.428092197e+00 -5.428092197e+00 3.40 -5.351821790e+00 -5.351821790e+00 3.42 -5.275213092e+00 -5.275213092e+00 3.44 -5.198359084e+00 -5.198359084e+00 3.46 -5.121347111e+00 -5.121347111e+00 3.48 -5.044259152e+00 -5.044259152e+00 3.50 -4.967172067e+00 -4.967172067e+00 3.52 -4.890157848e+00 -4.890157848e+00 3.54 -4.813283846e+00 -4.813283846e+00 3.56 -4.736612993e+00 -4.736612993e+00 3.58 -4.660204022e+00 -4.660204022e+00 3.60 -4.584111660e+00 -4.584111660e+00 3.62 -4.508380445e+00 -4.508380445e+00 3.64 -4.431754879e+00 -4.431754879e+00 3.66 -4.348474946e+00 -4.348474946e+00 3.68 -4.267665576e+00 -4.267665576e+00 3.70 -4.194604513e+00 -4.194604513e+00 3.72 -4.122081512e+00 -4.122081512e+00 3.74 -4.050129642e+00 -4.050129642e+00 3.76 -3.978779264e+00 -3.978779264e+00 3.78 -3.908058168e+00 -3.908058168e+00 3.80 -3.837991705e+00 -3.837991705e+00 3.82 -3.768602911e+00 -3.768602911e+00 3.84 -3.699912625e+00 -3.699912625e+00 3.86 -3.631939605e+00 -3.631939605e+00 3.88 -3.564700633e+00 -3.564700633e+00 3.90 -3.498210625e+00 -3.498210625e+00 3.92 -3.432482723e+00 -3.432482723e+00 3.94 -3.367528397e+00 -3.367528397e+00 3.96 -3.303357528e+00 -3.303357528e+00 3.98 -3.239978501e+00 -3.239978501e+00 4.00 -3.177398282e+00 -3.177398282e+00 4.02 -3.115622499e+00 -3.115622499e+00 4.04 -3.054655517e+00 -3.054655517e+00 4.06 -2.994500508e+00 -2.994500508e+00 4.08 -2.935159520e+00 -2.935159520e+00 4.10 -2.876633541e+00 -2.876633541e+00 4.12 -2.818922561e+00 -2.818922561e+00 4.14 -2.762025632e+00 -2.762025632e+00 4.16 -2.705940921e+00 -2.705940921e+00 4.18 -2.650665767e+00 -2.650665767e+00 4.20 -2.596196727e+00 -2.596196727e+00 4.22 -2.542529631e+00 -2.542529631e+00 4.24 -2.489659622e+00 -2.489659622e+00 4.26 -2.437581201e+00 -2.437581201e+00 4.28 -2.386288271e+00 -2.386288271e+00 4.30 -2.335774175e+00 -2.335774175e+00 4.32 -2.286031733e+00 -2.286031733e+00 4.34 -2.237053278e+00 -2.237053278e+00 4.36 -2.188830694e+00 -2.188830694e+00 4.38 -2.141355441e+00 -2.141355441e+00 4.40 -2.094618595e+00 -2.094618595e+00 4.42 -2.048610868e+00 -2.048610868e+00 4.44 -2.003322645e+00 -2.003322645e+00 4.46 -1.958744007e+00 -1.958744007e+00 4.48 -1.914864754e+00 -1.914864754e+00 4.50 -1.871674435e+00 -1.871674435e+00 4.52 -1.829162370e+00 -1.829162370e+00 4.54 -1.787317671e+00 -1.787317671e+00 4.56 -1.746129265e+00 -1.746129265e+00 4.58 -1.705585918e+00 -1.705585918e+00 4.60 -1.665676251e+00 -1.665676251e+00 4.62 -1.626388764e+00 -1.626388764e+00 4.64 -1.587711855e+00 -1.587711855e+00 4.66 -1.549633838e+00 -1.549633838e+00 4.68 -1.512142964e+00 -1.512142964e+00 4.70 -1.475227441e+00 -1.475227441e+00 4.72 -1.438875448e+00 -1.438875448e+00 4.74 -1.403075163e+00 -1.403075163e+00 4.76 -1.367814776e+00 -1.367814776e+00 4.78 -1.333082510e+00 -1.333082510e+00 4.80 -1.298866644e+00 -1.298866644e+00 4.82 -1.265155531e+00 -1.265155531e+00 4.84 -1.231937624e+00 -1.231937624e+00 4.86 -1.199201494e+00 -1.199201494e+00 4.88 -1.166935856e+00 -1.166935856e+00 4.90 -1.135129596e+00 -1.135129596e+00 4.92 -1.103771791e+00 -1.103771791e+00 4.94 -1.072851745e+00 -1.072851745e+00 4.96 -1.042359009e+00 -1.042359009e+00 4.98 -1.012283419e+00 -1.012283419e+00 5.00 -9.826151234e-01 -9.826151234e-01 5.02 -9.533446173e-01 -9.533446173e-01 5.04 -9.244627801e-01 -9.244627801e-01 5.06 -8.959609109e-01 -8.959609109e-01 5.08 -8.678307681e-01 -8.678307681e-01 5.10 -8.400646095e-01 -8.400646095e-01 5.12 -8.126181481e-01 -8.126181481e-01 5.14 -7.830127689e-01 -7.830127689e-01 5.16 -7.402268899e-01 -7.402268899e-01 5.18 -6.679436232e-01 -6.679436232e-01 5.20 -6.032517810e-01 -6.032517810e-01 5.22 -5.804428143e-01 -5.804428143e-01 5.24 -5.578894224e-01 -5.578894224e-01 5.26 -5.355919095e-01 -5.355919095e-01 5.28 -5.135514175e-01 -5.135514175e-01 5.30 -4.917699581e-01 -4.917699581e-01 5.32 -4.702504404e-01 -4.702504404e-01 5.34 -4.489966926e-01 -4.489966926e-01 5.36 -4.280134775e-01 -4.280134775e-01 5.38 -4.073064994e-01 -4.073064994e-01 5.40 -3.868824023e-01 -3.868824023e-01 5.42 -3.667487582e-01 -3.667487582e-01 5.44 -3.469140430e-01 -3.469140430e-01 5.46 -3.273876014e-01 -3.273876014e-01 5.48 -3.081795976e-01 -3.081795976e-01 5.50 -2.893009518e-01 -2.893009518e-01 5.52 -2.707632633e-01 -2.707632633e-01 5.54 -2.525787174e-01 -2.525787174e-01 5.56 -2.347599784e-01 -2.347599784e-01 5.58 -2.173200681e-01 -2.173200681e-01 5.60 -2.002722304e-01 -2.002722304e-01 5.62 -1.836297840e-01 -1.836297840e-01 5.64 -1.674059640e-01 -1.674059640e-01 5.66 -1.516137552e-01 -1.516137552e-01 5.68 -1.362657186e-01 -1.362657186e-01 5.70 -1.213738150e-01 -1.213738150e-01 5.72 -1.069492279e-01 -1.069492279e-01 5.74 -9.300218973e-02 -9.300218973e-02 5.76 -7.954181439e-02 -7.954181439e-02 5.78 -6.657593967e-02 -6.657593967e-02 5.80 -5.411098352e-02 -5.411098352e-02 5.82 -4.215181685e-02 -4.215181685e-02 5.84 -3.070165614e-02 -3.070165614e-02 5.86 -1.976197848e-02 -1.976197848e-02 5.88 -9.332460924e-03 -9.332460924e-03 5.90 5.890540716e-04 5.890540716e-04 5.92 9.924834609e-03 9.924834609e-03 5.94 1.726872053e-02 1.726872053e-02 5.96 1.799333254e-02 1.799333254e-02 5.98 7.954372926e-03 7.954372926e-03 6.00 -3.075603985e-22 -3.063087710e-22