# 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 = NbTiV2 # 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 1.377854164e+02 1.377854164e+02 1.14 1.307180112e+02 1.307180112e+02 1.16 1.239598600e+02 1.239598600e+02 1.18 1.174985821e+02 1.174985821e+02 1.20 1.113222616e+02 1.113222616e+02 1.22 1.054194309e+02 1.054194309e+02 1.24 9.977905464e+01 9.977905464e+01 1.26 9.439051439e+01 9.439051439e+01 1.28 8.924359379e+01 8.924359379e+01 1.30 8.432846417e+01 8.432846417e+01 1.32 7.963567060e+01 7.963567060e+01 1.34 7.515611855e+01 7.515611855e+01 1.36 7.088106086e+01 7.088106086e+01 1.38 6.680208525e+01 6.680208525e+01 1.40 6.291110219e+01 6.291110219e+01 1.42 5.920033325e+01 5.920033325e+01 1.44 5.566229977e+01 5.566229977e+01 1.46 5.228981199e+01 5.228981199e+01 1.48 4.907595852e+01 4.907595852e+01 1.50 4.601409615e+01 4.601409615e+01 1.52 4.309784006e+01 4.309784006e+01 1.54 4.032105434e+01 4.032105434e+01 1.56 3.767784284e+01 3.767784284e+01 1.58 3.516254035e+01 3.516254035e+01 1.60 3.276970406e+01 3.276970406e+01 1.62 3.049410537e+01 3.049410537e+01 1.64 2.833072190e+01 2.833072190e+01 1.66 2.627472989e+01 2.627472989e+01 1.68 2.432149676e+01 2.432149676e+01 1.70 2.246657404e+01 2.246657404e+01 1.72 2.070569042e+01 2.070569042e+01 1.74 1.903474516e+01 1.903474516e+01 1.76 1.744980169e+01 1.744980169e+01 1.78 1.594708141e+01 1.594708141e+01 1.80 1.452295778e+01 1.452295778e+01 1.82 1.317395053e+01 1.317395053e+01 1.84 1.189672015e+01 1.189672015e+01 1.86 1.068806256e+01 1.068806256e+01 1.88 9.544903931e+00 9.544903931e+00 1.90 8.464295760e+00 8.464295760e+00 1.92 7.443410063e+00 7.443410063e+00 1.94 6.479534773e+00 6.479534773e+00 1.96 5.570069295e+00 5.570069295e+00 1.98 4.712520223e+00 4.712520223e+00 2.00 3.904497211e+00 3.904497211e+00 2.02 3.143709000e+00 3.143709000e+00 2.04 2.427959581e+00 2.427959581e+00 2.06 1.755144508e+00 1.755144508e+00 2.08 1.123247336e+00 1.123247336e+00 2.10 5.303361992e-01 5.303361992e-01 2.12 -2.543949404e-02 -2.543949404e-02 2.14 -5.458522364e-01 -5.458522364e-01 2.16 -1.032599485e+00 -1.032599485e+00 2.18 -1.487306609e+00 -1.487306609e+00 2.20 -1.911529729e+00 -1.911529729e+00 2.22 -2.306758452e+00 -2.306758452e+00 2.24 -2.674418499e+00 -2.674418499e+00 2.26 -3.015874244e+00 -3.015874244e+00 2.28 -3.332431149e+00 -3.332431149e+00 2.30 -3.625338115e+00 -3.625338115e+00 2.32 -3.895789737e+00 -3.895789737e+00 2.34 -4.144928484e+00 -4.144928484e+00 2.36 -4.373846787e+00 -4.373846787e+00 2.38 -4.583589056e+00 -4.583589056e+00 2.40 -4.775153616e+00 -4.775153616e+00 2.42 -4.949494569e+00 -4.949494569e+00 2.44 -5.107523591e+00 -5.107523591e+00 2.46 -5.250111654e+00 -5.250111654e+00 2.48 -5.378090685e+00 -5.378090685e+00 2.50 -5.492255165e+00 -5.492255165e+00 2.52 -5.593363657e+00 -5.593363657e+00 2.54 -5.682140288e+00 -5.682140288e+00 2.56 -5.759276164e+00 -5.759276164e+00 2.58 -5.825430734e+00 -5.825430734e+00 2.60 -5.881233103e+00 -5.881233103e+00 2.62 -5.927283291e+00 -5.927283291e+00 2.64 -5.964153445e+00 -5.964153445e+00 2.66 -5.992389004e+00 -5.992389004e+00 2.68 -6.012509814e+00 -6.012509814e+00 2.70 -6.025011211e+00 -6.025011211e+00 2.72 -6.030365045e+00 -6.030365045e+00 2.74 -6.029020681e+00 -6.029020681e+00 2.76 -6.021405945e+00 -6.021405945e+00 2.78 -6.007928046e+00 -6.007928046e+00 2.80 -5.988974451e+00 -5.988974451e+00 2.82 -5.964913732e+00 -5.964913732e+00 2.84 -5.936096380e+00 -5.936096380e+00 2.86 -5.902855578e+00 -5.902855578e+00 2.88 -5.865507952e+00 -5.865507952e+00 2.90 -5.824354292e+00 -5.824354292e+00 2.92 -5.779680235e+00 -5.779680235e+00 2.94 -5.731756933e+00 -5.731756933e+00 2.96 -5.680841682e+00 -5.680841682e+00 2.98 -5.627178537e+00 -5.627178537e+00 3.00 -5.570998891e+00 -5.570998891e+00 3.02 -5.512522040e+00 -5.512522040e+00 3.04 -5.451955721e+00 -5.451955721e+00 3.06 -5.389496624e+00 -5.389496624e+00 3.08 -5.325330894e+00 -5.325330894e+00 3.10 -5.259634598e+00 -5.259634598e+00 3.12 -5.192574186e+00 -5.192574186e+00 3.14 -5.124306927e+00 -5.124306927e+00 3.16 -5.054981323e+00 -5.054981323e+00 3.18 -4.984737515e+00 -4.984737515e+00 3.20 -4.913707668e+00 -4.913707668e+00 3.22 -4.842016335e+00 -4.842016335e+00 3.24 -4.769780812e+00 -4.769780812e+00 3.26 -4.697111479e+00 -4.697111479e+00 3.28 -4.624112121e+00 -4.624112121e+00 3.30 -4.550880240e+00 -4.550880240e+00 3.32 -4.477507352e+00 -4.477507352e+00 3.34 -4.404079272e+00 -4.404079272e+00 3.36 -4.330676386e+00 -4.330676386e+00 3.38 -4.257373915e+00 -4.257373915e+00 3.40 -4.184242159e+00 -4.184242159e+00 3.42 -4.111346743e+00 -4.111346743e+00 3.44 -4.038748842e+00 -4.038748842e+00 3.46 -3.966505401e+00 -3.966505401e+00 3.48 -3.894669345e+00 -3.894669345e+00 3.50 -3.823289778e+00 -3.823289778e+00 3.52 -3.752412177e+00 -3.752412177e+00 3.54 -3.682078576e+00 -3.682078576e+00 3.56 -3.612327738e+00 -3.612327738e+00 3.58 -3.543195324e+00 -3.543195324e+00 3.60 -3.474714056e+00 -3.474714056e+00 3.62 -3.406913867e+00 -3.406913867e+00 3.64 -3.339822047e+00 -3.339822047e+00 3.66 -3.273463388e+00 -3.273463388e+00 3.68 -3.207860311e+00 -3.207860311e+00 3.70 -3.143032998e+00 -3.143032998e+00 3.72 -3.078999511e+00 -3.078999511e+00 3.74 -3.015775912e+00 -3.015775912e+00 3.76 -2.953376370e+00 -2.953376370e+00 3.78 -2.891813271e+00 -2.891813271e+00 3.80 -2.831097315e+00 -2.831097315e+00 3.82 -2.771237617e+00 -2.771237617e+00 3.84 -2.712241794e+00 -2.712241794e+00 3.86 -2.654116057e+00 -2.654116057e+00 3.88 -2.596865295e+00 -2.596865295e+00 3.90 -2.540493151e+00 -2.540493151e+00 3.92 -2.485002101e+00 -2.485002101e+00 3.94 -2.430393526e+00 -2.430393526e+00 3.96 -2.376667780e+00 -2.376667780e+00 3.98 -2.323824258e+00 -2.323824258e+00 4.00 -2.271861458e+00 -2.271861458e+00 4.02 -2.220777038e+00 -2.220777038e+00 4.04 -2.170567878e+00 -2.170567878e+00 4.06 -2.121230130e+00 -2.121230130e+00 4.08 -2.072759269e+00 -2.072759269e+00 4.10 -2.025150148e+00 -2.025150148e+00 4.12 -1.978397035e+00 -1.978397035e+00 4.14 -1.932493669e+00 -1.932493669e+00 4.16 -1.887433290e+00 -1.887433290e+00 4.18 -1.843208691e+00 -1.843208691e+00 4.20 -1.799812245e+00 -1.799812245e+00 4.22 -1.757235951e+00 -1.757235951e+00 4.24 -1.715471460e+00 -1.715471460e+00 4.26 -1.674510115e+00 -1.674510115e+00 4.28 -1.634342978e+00 -1.634342978e+00 4.30 -1.594960860e+00 -1.594960860e+00 4.32 -1.556354348e+00 -1.556354348e+00 4.34 -1.518513835e+00 -1.518513835e+00 4.36 -1.481429543e+00 -1.481429543e+00 4.38 -1.445091545e+00 -1.445091545e+00 4.40 -1.409489791e+00 -1.409489791e+00 4.42 -1.374614129e+00 -1.374614129e+00 4.44 -1.340454321e+00 -1.340454321e+00 4.46 -1.307000069e+00 -1.307000069e+00 4.48 -1.274241026e+00 -1.274241026e+00 4.50 -1.242166817e+00 -1.242166817e+00 4.52 -1.210767057e+00 -1.210767057e+00 4.54 -1.180031358e+00 -1.180031358e+00 4.56 -1.149949352e+00 -1.149949352e+00 4.58 -1.120510698e+00 -1.120510698e+00 4.60 -1.091705096e+00 -1.091705096e+00 4.62 -1.063522297e+00 -1.063522297e+00 4.64 -1.035952116e+00 -1.035952116e+00 4.66 -1.008984437e+00 -1.008984437e+00 4.68 -9.826092250e-01 -9.826092250e-01 4.70 -9.568165309e-01 -9.568165309e-01 4.72 -9.315964986e-01 -9.315964986e-01 4.74 -9.069393709e-01 -9.069393709e-01 4.76 -8.828354933e-01 -8.828354933e-01 4.78 -8.592753184e-01 -8.592753184e-01 4.80 -8.362494079e-01 -8.362494079e-01 4.82 -8.137484350e-01 -8.137484350e-01 4.84 -7.917631850e-01 -7.917631850e-01 4.86 -7.702845557e-01 -7.702845557e-01 4.88 -7.493035565e-01 -7.493035565e-01 4.90 -7.288113071e-01 -7.288113071e-01 4.92 -7.087990355e-01 -7.087990355e-01 4.94 -6.892580749e-01 -6.892580749e-01 4.96 -6.701798608e-01 -6.701798608e-01 4.98 -6.515559270e-01 -6.515559270e-01 5.00 -6.333779017e-01 -6.333779017e-01 5.02 -6.156375030e-01 -6.156375030e-01 5.04 -5.983265347e-01 -5.983265347e-01 5.06 -5.814368818e-01 -5.814368818e-01 5.08 -5.649605061e-01 -5.649605061e-01 5.10 -5.488894424e-01 -5.488894424e-01 5.12 -5.331969046e-01 -5.331969046e-01 5.14 -5.166295072e-01 -5.166295072e-01 5.16 -4.932445723e-01 -4.932445723e-01 5.18 -4.496896079e-01 -4.496896079e-01 5.20 -4.049656728e-01 -4.049656728e-01 5.22 -3.936879538e-01 -3.936879538e-01 5.24 -3.826730630e-01 -3.826730630e-01 5.26 -3.719157335e-01 -3.719157335e-01 5.28 -3.614108131e-01 -3.614108131e-01 5.30 -3.511532641e-01 -3.511532641e-01 5.32 -3.411381627e-01 -3.411381627e-01 5.34 -3.313606988e-01 -3.313606988e-01 5.36 -3.218161748e-01 -3.218161748e-01 5.38 -3.125000050e-01 -3.125000050e-01 5.40 -3.034077144e-01 -3.034077144e-01 5.42 -2.945349366e-01 -2.945349366e-01 5.44 -2.858774131e-01 -2.858774131e-01 5.46 -2.774309904e-01 -2.774309904e-01 5.48 -2.691916183e-01 -2.691916183e-01 5.50 -2.611553473e-01 -2.611553473e-01 5.52 -2.533183256e-01 -2.533183256e-01 5.54 -2.456767962e-01 -2.456767962e-01 5.56 -2.382270934e-01 -2.382270934e-01 5.58 -2.309656392e-01 -2.309656392e-01 5.60 -2.238889395e-01 -2.238889395e-01 5.62 -2.169935793e-01 -2.169935793e-01 5.64 -2.102762191e-01 -2.102762191e-01 5.66 -2.037335893e-01 -2.037335893e-01 5.68 -1.973624861e-01 -1.973624861e-01 5.70 -1.911597656e-01 -1.911597656e-01 5.72 -1.851223390e-01 -1.851223390e-01 5.74 -1.792471673e-01 -1.792471673e-01 5.76 -1.735312554e-01 -1.735312554e-01 5.78 -1.679716471e-01 -1.679716471e-01 5.80 -1.625654193e-01 -1.625654193e-01 5.82 -1.573096772e-01 -1.573096772e-01 5.84 -1.522015483e-01 -1.522015483e-01 5.86 -1.472381784e-01 -1.472381784e-01 5.88 -1.424167262e-01 -1.424167262e-01 5.90 -1.377343591e-01 -1.377343591e-01 5.92 -1.328642825e-01 -1.328642825e-01 5.94 -1.238044418e-01 -1.238044418e-01 5.96 -1.007410663e-01 -1.007410663e-01 5.98 -5.292740697e-02 -5.292740697e-02 6.00 -6.325910739e-23 -6.380872211e-23