# 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 = NbTiZr2 # 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 1.639981998e+02 1.639981998e+02 1.14 1.563808456e+02 1.563808456e+02 1.16 1.490763151e+02 1.490763151e+02 1.18 1.420722224e+02 1.420722224e+02 1.20 1.353566822e+02 1.353566822e+02 1.22 1.289182883e+02 1.289182883e+02 1.24 1.227460931e+02 1.227460931e+02 1.26 1.168295876e+02 1.168295876e+02 1.28 1.111586827e+02 1.111586827e+02 1.30 1.057236920e+02 1.057236920e+02 1.32 1.005153137e+02 1.005153137e+02 1.34 9.552461529e+01 9.552461529e+01 1.36 9.074301773e+01 9.074301773e+01 1.38 8.616228055e+01 8.616228055e+01 1.40 8.177448790e+01 8.177448790e+01 1.42 7.757203505e+01 7.757203505e+01 1.44 7.354761557e+01 7.354761557e+01 1.46 6.969420900e+01 6.969420900e+01 1.48 6.600506919e+01 6.600506919e+01 1.50 6.247371308e+01 6.247371308e+01 1.52 5.909391001e+01 5.909391001e+01 1.54 5.585967147e+01 5.585967147e+01 1.56 5.276524138e+01 5.276524138e+01 1.58 4.980508671e+01 4.980508671e+01 1.60 4.697388854e+01 4.697388854e+01 1.62 4.426653353e+01 4.426653353e+01 1.64 4.167810576e+01 4.167810576e+01 1.66 3.920387886e+01 3.920387886e+01 1.68 3.683930855e+01 3.683930855e+01 1.70 3.458002547e+01 3.458002547e+01 1.72 3.242182830e+01 3.242182830e+01 1.74 3.036067719e+01 3.036067719e+01 1.76 2.839268745e+01 2.839268745e+01 1.78 2.651412353e+01 2.651412353e+01 1.80 2.472139322e+01 2.472139322e+01 1.82 2.301104210e+01 2.301104210e+01 1.84 2.137974824e+01 2.137974824e+01 1.86 1.982431706e+01 1.982431706e+01 1.88 1.834167648e+01 1.834167648e+01 1.90 1.692887220e+01 1.692887220e+01 1.92 1.558306320e+01 1.558306320e+01 1.94 1.430151744e+01 1.430151744e+01 1.96 1.308160765e+01 1.308160765e+01 1.98 1.192080740e+01 1.192080740e+01 2.00 1.081668727e+01 1.081668727e+01 2.02 9.766911133e+00 9.766911133e+00 2.04 8.769232664e+00 8.769232664e+00 2.06 7.821491928e+00 7.821491928e+00 2.08 6.921612128e+00 6.921612128e+00 2.10 6.067596466e+00 6.067596466e+00 2.12 5.257525136e+00 5.257525136e+00 2.14 4.489552421e+00 4.489552421e+00 2.16 3.761903919e+00 3.761903919e+00 2.18 3.072873856e+00 3.072873856e+00 2.20 2.420822519e+00 2.420822519e+00 2.22 1.804173772e+00 1.804173772e+00 2.24 1.221412679e+00 1.221412679e+00 2.26 6.710832103e-01 6.710832103e-01 2.28 1.517860353e-01 1.517860353e-01 2.30 -3.378235990e-01 -3.378235990e-01 2.32 -7.990379091e-01 -7.990379091e-01 2.34 -1.233098544e+00 -1.233098544e+00 2.36 -1.641198472e+00 -1.641198472e+00 2.38 -2.024483811e+00 -2.024483811e+00 2.40 -2.384055573e+00 -2.384055573e+00 2.42 -2.720971356e+00 -2.720971356e+00 2.44 -3.036246972e+00 -3.036246972e+00 2.46 -3.330858008e+00 -3.330858008e+00 2.48 -3.605741335e+00 -3.605741335e+00 2.50 -3.861796561e+00 -3.861796561e+00 2.52 -4.099887425e+00 -4.099887425e+00 2.54 -4.320843148e+00 -4.320843148e+00 2.56 -4.525459723e+00 -4.525459723e+00 2.58 -4.714501171e+00 -4.714501171e+00 2.60 -4.888700739e+00 -4.888700739e+00 2.62 -5.048762058e+00 -5.048762058e+00 2.64 -5.195360264e+00 -5.195360264e+00 2.66 -5.329143068e+00 -5.329143068e+00 2.68 -5.450731793e+00 -5.450731793e+00 2.70 -5.560722374e+00 -5.560722374e+00 2.72 -5.659686312e+00 -5.659686312e+00 2.74 -5.748171610e+00 -5.748171610e+00 2.76 -5.826703656e+00 -5.826703656e+00 2.78 -5.895786085e+00 -5.895786085e+00 2.80 -5.955901608e+00 -5.955901608e+00 2.82 -6.007512809e+00 -6.007512809e+00 2.84 -6.051062910e+00 -6.051062910e+00 2.86 -6.086976513e+00 -6.086976513e+00 2.88 -6.115660315e+00 -6.115660315e+00 2.90 -6.137503791e+00 -6.137503791e+00 2.92 -6.152879856e+00 -6.152879856e+00 2.94 -6.162145504e+00 -6.162145504e+00 2.96 -6.165642420e+00 -6.165642420e+00 2.98 -6.163697573e+00 -6.163697573e+00 3.00 -6.156623783e+00 -6.156623783e+00 3.02 -6.144720272e+00 -6.144720272e+00 3.04 -6.128273192e+00 -6.128273192e+00 3.06 -6.107556130e+00 -6.107556130e+00 3.08 -6.082830605e+00 -6.082830605e+00 3.10 -6.054346536e+00 -6.054346536e+00 3.12 -6.022342695e+00 -6.022342695e+00 3.14 -5.987047148e+00 -5.987047148e+00 3.16 -5.948677677e+00 -5.948677677e+00 3.18 -5.907442184e+00 -5.907442184e+00 3.20 -5.863539082e+00 -5.863539082e+00 3.22 -5.817157674e+00 -5.817157674e+00 3.24 -5.768478512e+00 -5.768478512e+00 3.26 -5.717673750e+00 -5.717673750e+00 3.28 -5.664907476e+00 -5.664907476e+00 3.30 -5.610336041e+00 -5.610336041e+00 3.32 -5.554108365e+00 -5.554108365e+00 3.34 -5.496366238e+00 -5.496366238e+00 3.36 -5.437244612e+00 -5.437244612e+00 3.38 -5.376871876e+00 -5.376871876e+00 3.40 -5.315370124e+00 -5.315370124e+00 3.42 -5.252855412e+00 -5.252855412e+00 3.44 -5.189438008e+00 -5.189438008e+00 3.46 -5.125222627e+00 -5.125222627e+00 3.48 -5.060308662e+00 -5.060308662e+00 3.50 -4.994790405e+00 -4.994790405e+00 3.52 -4.928757260e+00 -4.928757260e+00 3.54 -4.862293945e+00 -4.862293945e+00 3.56 -4.795480691e+00 -4.795480691e+00 3.58 -4.728393431e+00 -4.728393431e+00 3.60 -4.661103979e+00 -4.661103979e+00 3.62 -4.593669493e+00 -4.593669493e+00 3.64 -4.523948559e+00 -4.523948559e+00 3.66 -4.442025083e+00 -4.442025083e+00 3.68 -4.363284754e+00 -4.363284754e+00 3.70 -4.296993091e+00 -4.296993091e+00 3.72 -4.230817915e+00 -4.230817915e+00 3.74 -4.164807553e+00 -4.164807553e+00 3.76 -4.099007451e+00 -4.099007451e+00 3.78 -4.033460301e+00 -4.033460301e+00 3.80 -3.968206155e+00 -3.968206155e+00 3.82 -3.903282550e+00 -3.903282550e+00 3.84 -3.838724609e+00 -3.838724609e+00 3.86 -3.774565157e+00 -3.774565157e+00 3.88 -3.710834817e+00 -3.710834817e+00 3.90 -3.647562113e+00 -3.647562113e+00 3.92 -3.584773562e+00 -3.584773562e+00 3.94 -3.522493772e+00 -3.522493772e+00 3.96 -3.460745520e+00 -3.460745520e+00 3.98 -3.399549846e+00 -3.399549846e+00 4.00 -3.338926129e+00 -3.338926129e+00 4.02 -3.278892169e+00 -3.278892169e+00 4.04 -3.219464258e+00 -3.219464258e+00 4.06 -3.160657257e+00 -3.160657257e+00 4.08 -3.102484662e+00 -3.102484662e+00 4.10 -3.044958672e+00 -3.044958672e+00 4.12 -2.988090254e+00 -2.988090254e+00 4.14 -2.931889203e+00 -2.931889203e+00 4.16 -2.876364206e+00 -2.876364206e+00 4.18 -2.821522891e+00 -2.821522891e+00 4.20 -2.767371889e+00 -2.767371889e+00 4.22 -2.713916884e+00 -2.713916884e+00 4.24 -2.661162662e+00 -2.661162662e+00 4.26 -2.609113163e+00 -2.609113163e+00 4.28 -2.557771523e+00 -2.557771523e+00 4.30 -2.507140125e+00 -2.507140125e+00 4.32 -2.457220636e+00 -2.457220636e+00 4.34 -2.408014050e+00 -2.408014050e+00 4.36 -2.359520731e+00 -2.359520731e+00 4.38 -2.311740445e+00 -2.311740445e+00 4.40 -2.264672403e+00 -2.264672403e+00 4.42 -2.218315291e+00 -2.218315291e+00 4.44 -2.172667303e+00 -2.172667303e+00 4.46 -2.127726179e+00 -2.127726179e+00 4.48 -2.083489230e+00 -2.083489230e+00 4.50 -2.039953368e+00 -2.039953368e+00 4.52 -1.997115135e+00 -1.997115135e+00 4.54 -1.954970733e+00 -1.954970733e+00 4.56 -1.913516042e+00 -1.913516042e+00 4.58 -1.872746651e+00 -1.872746651e+00 4.60 -1.832657877e+00 -1.832657877e+00 4.62 -1.793244789e+00 -1.793244789e+00 4.64 -1.754502227e+00 -1.754502227e+00 4.66 -1.716424821e+00 -1.716424821e+00 4.68 -1.679007013e+00 -1.679007013e+00 4.70 -1.642243067e+00 -1.642243067e+00 4.72 -1.606127093e+00 -1.606127093e+00 4.74 -1.570653053e+00 -1.570653053e+00 4.76 -1.535814783e+00 -1.535814783e+00 4.78 -1.501605998e+00 -1.501605998e+00 4.80 -1.468020307e+00 -1.468020307e+00 4.82 -1.435051224e+00 -1.435051224e+00 4.84 -1.402692173e+00 -1.402692173e+00 4.86 -1.370936498e+00 -1.370936498e+00 4.88 -1.339777472e+00 -1.339777472e+00 4.90 -1.309208297e+00 -1.309208297e+00 4.92 -1.279222116e+00 -1.279222116e+00 4.94 -1.249812012e+00 -1.249812012e+00 4.96 -1.220971012e+00 -1.220971012e+00 4.98 -1.192692095e+00 -1.192692095e+00 5.00 -1.164968184e+00 -1.164968184e+00 5.02 -1.137792158e+00 -1.137792158e+00 5.04 -1.111156847e+00 -1.111156847e+00 5.06 -1.085055036e+00 -1.085055036e+00 5.08 -1.059479466e+00 -1.059479466e+00 5.10 -1.034422834e+00 -1.034422834e+00 5.12 -1.009882043e+00 -1.009882043e+00 5.14 -9.861620917e-01 -9.861620917e-01 5.16 -9.632591643e-01 -9.632591643e-01 5.18 -9.277334867e-01 -9.277334867e-01 5.20 -8.828173425e-01 -8.828173425e-01 5.22 -8.631329421e-01 -8.631329421e-01 5.24 -8.438154824e-01 -8.438154824e-01 5.26 -8.248597915e-01 -8.248597915e-01 5.28 -8.062607430e-01 -8.062607430e-01 5.30 -7.880132591e-01 -7.880132591e-01 5.32 -7.701123128e-01 -7.701123128e-01 5.34 -7.525529306e-01 -7.525529306e-01 5.36 -7.353301944e-01 -7.353301944e-01 5.38 -7.184392434e-01 -7.184392434e-01 5.40 -7.018752750e-01 -7.018752750e-01 5.42 -6.856335468e-01 -6.856335468e-01 5.44 -6.697093763e-01 -6.697093763e-01 5.46 -6.540981423e-01 -6.540981423e-01 5.48 -6.387952843e-01 -6.387952843e-01 5.50 -6.237963023e-01 -6.237963023e-01 5.52 -6.090967564e-01 -6.090967564e-01 5.54 -5.946922659e-01 -5.946922659e-01 5.56 -5.805785072e-01 -5.805785072e-01 5.58 -5.667512131e-01 -5.667512131e-01 5.60 -5.532061697e-01 -5.532061697e-01 5.62 -5.399392148e-01 -5.399392148e-01 5.64 -5.269462348e-01 -5.269462348e-01 5.66 -5.142231615e-01 -5.142231615e-01 5.68 -5.017659693e-01 -5.017659693e-01 5.70 -4.895706711e-01 -4.895706711e-01 5.72 -4.776333149e-01 -4.776333149e-01 5.74 -4.659499796e-01 -4.659499796e-01 5.76 -4.545167714e-01 -4.545167714e-01 5.78 -4.433298189e-01 -4.433298189e-01 5.80 -4.323852700e-01 -4.323852700e-01 5.82 -4.216792868e-01 -4.216792868e-01 5.84 -4.112080424e-01 -4.112080424e-01 5.86 -4.009677165e-01 -4.009677165e-01 5.88 -3.909544923e-01 -3.909544923e-01 5.90 -3.811645530e-01 -3.811645530e-01 5.92 -3.711994343e-01 -3.711994343e-01 5.94 -3.559709288e-01 -3.559709288e-01 5.96 -3.180884093e-01 -3.180884093e-01 5.98 -2.068803605e-01 -2.068803605e-01 6.00 -5.302368198e-22 -5.291778298e-22