# 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 = NbTa2Ti # 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 2.329532598e+02 2.329532598e+02 1.14 2.213969927e+02 2.213969927e+02 1.16 2.103455908e+02 2.103455908e+02 1.18 1.997784786e+02 1.997784786e+02 1.20 1.896758827e+02 1.896758827e+02 1.22 1.800188010e+02 1.800188010e+02 1.24 1.707889739e+02 1.707889739e+02 1.26 1.619688562e+02 1.619688562e+02 1.28 1.535415898e+02 1.535415898e+02 1.30 1.454909780e+02 1.454909780e+02 1.32 1.378014601e+02 1.378014601e+02 1.34 1.304580875e+02 1.304580875e+02 1.36 1.234465002e+02 1.234465002e+02 1.38 1.167529047e+02 1.167529047e+02 1.40 1.103640522e+02 1.103640522e+02 1.42 1.042672177e+02 1.042672177e+02 1.44 9.845018058e+01 9.845018058e+01 1.46 9.290120463e+01 9.290120463e+01 1.48 8.760902007e+01 8.760902007e+01 1.50 8.256280541e+01 8.256280541e+01 1.52 7.775217038e+01 7.775217038e+01 1.54 7.316713936e+01 7.316713936e+01 1.56 6.879813545e+01 6.879813545e+01 1.58 6.463596518e+01 6.463596518e+01 1.60 6.067180370e+01 6.067180370e+01 1.62 5.689718062e+01 5.689718062e+01 1.64 5.330396633e+01 5.330396633e+01 1.66 4.988435883e+01 4.988435883e+01 1.68 4.663087105e+01 4.663087105e+01 1.70 4.353631869e+01 4.353631869e+01 1.72 4.059380849e+01 4.059380849e+01 1.74 3.779672689e+01 3.779672689e+01 1.76 3.513872921e+01 3.513872921e+01 1.78 3.261372918e+01 3.261372918e+01 1.80 3.021588887e+01 3.021588887e+01 1.82 2.793960899e+01 2.793960899e+01 1.84 2.577951961e+01 2.577951961e+01 1.86 2.373047116e+01 2.373047116e+01 1.88 2.178752581e+01 2.178752581e+01 1.90 1.994594920e+01 1.994594920e+01 1.92 1.820120239e+01 1.820120239e+01 1.94 1.654893424e+01 1.654893424e+01 1.96 1.498497398e+01 1.498497398e+01 1.98 1.350532412e+01 1.350532412e+01 2.00 1.210615361e+01 1.210615361e+01 2.02 1.078379123e+01 1.078379123e+01 2.04 9.534719312e+00 9.534719312e+00 2.06 8.355567599e+00 8.355567599e+00 2.08 7.243107435e+00 7.243107435e+00 2.10 6.194246113e+00 6.194246113e+00 2.12 5.206021463e+00 5.206021463e+00 2.14 4.275596646e+00 4.275596646e+00 2.16 3.400255149e+00 3.400255149e+00 2.18 2.577395963e+00 2.577395963e+00 2.20 1.804528962e+00 1.804528962e+00 2.22 1.079270444e+00 1.079270444e+00 2.24 3.993388587e-01 3.993388587e-01 2.26 -2.374493167e-01 -2.374493167e-01 2.28 -8.331835245e-01 -8.331835245e-01 2.30 -1.389862934e+00 -1.389862934e+00 2.32 -1.909400096e+00 -1.909400096e+00 2.34 -2.393624453e+00 -2.393624453e+00 2.36 -2.844285724e+00 -2.844285724e+00 2.38 -3.263057140e+00 -3.263057140e+00 2.40 -3.651538573e+00 -3.651538573e+00 2.42 -4.011259528e+00 -4.011259528e+00 2.44 -4.343682024e+00 -4.343682024e+00 2.46 -4.650203368e+00 -4.650203368e+00 2.48 -4.932158805e+00 -4.932158805e+00 2.50 -5.190824083e+00 -5.190824083e+00 2.52 -5.427417904e+00 -5.427417904e+00 2.54 -5.643104281e+00 -5.643104281e+00 2.56 -5.838994809e+00 -5.838994809e+00 2.58 -6.016150837e+00 -6.016150837e+00 2.60 -6.175585562e+00 -6.175585562e+00 2.62 -6.318266036e+00 -6.318266036e+00 2.64 -6.445115093e+00 -6.445115093e+00 2.66 -6.557013205e+00 -6.557013205e+00 2.68 -6.654800257e+00 -6.654800257e+00 2.70 -6.739277257e+00 -6.739277257e+00 2.72 -6.811207975e+00 -6.811207975e+00 2.74 -6.871320519e+00 -6.871320519e+00 2.76 -6.920308845e+00 -6.920308845e+00 2.78 -6.958834207e+00 -6.958834207e+00 2.80 -6.987526556e+00 -6.987526556e+00 2.82 -7.006985869e+00 -7.006985869e+00 2.84 -7.017783437e+00 -7.017783437e+00 2.86 -7.020463098e+00 -7.020463098e+00 2.88 -7.015542415e+00 -7.015542415e+00 2.90 -7.003513811e+00 -7.003513811e+00 2.92 -6.984845661e+00 -6.984845661e+00 2.94 -6.959983330e+00 -6.959983330e+00 2.96 -6.929350183e+00 -6.929350183e+00 2.98 -6.893348535e+00 -6.893348535e+00 3.00 -6.852360583e+00 -6.852360583e+00 3.02 -6.806749286e+00 -6.806749286e+00 3.04 -6.756859209e+00 -6.756859209e+00 3.06 -6.703017344e+00 -6.703017344e+00 3.08 -6.645533884e+00 -6.645533884e+00 3.10 -6.584702972e+00 -6.584702972e+00 3.12 -6.520803418e+00 -6.520803418e+00 3.14 -6.454099387e+00 -6.454099387e+00 3.16 -6.384841055e+00 -6.384841055e+00 3.18 -6.313265246e+00 -6.313265246e+00 3.20 -6.239596028e+00 -6.239596028e+00 3.22 -6.164045302e+00 -6.164045302e+00 3.24 -6.086813353e+00 -6.086813353e+00 3.26 -6.008089382e+00 -6.008089382e+00 3.28 -5.928052018e+00 -5.928052018e+00 3.30 -5.846869806e+00 -5.846869806e+00 3.32 -5.764701673e+00 -5.764701673e+00 3.34 -5.681697379e+00 -5.681697379e+00 3.36 -5.597997945e+00 -5.597997945e+00 3.38 -5.513736063e+00 -5.513736063e+00 3.40 -5.429036493e+00 -5.429036493e+00 3.42 -5.344016434e+00 -5.344016434e+00 3.44 -5.258785890e+00 -5.258785890e+00 3.46 -5.173448012e+00 -5.173448012e+00 3.48 -5.088099429e+00 -5.088099429e+00 3.50 -5.002830563e+00 -5.002830563e+00 3.52 -4.917725935e+00 -4.917725935e+00 3.54 -4.832864450e+00 -4.832864450e+00 3.56 -4.748319676e+00 -4.748319676e+00 3.58 -4.664160108e+00 -4.664160108e+00 3.60 -4.580449419e+00 -4.580449419e+00 3.62 -4.497244177e+00 -4.497244177e+00 3.64 -4.414078377e+00 -4.414078377e+00 3.66 -4.328648586e+00 -4.328648586e+00 3.68 -4.244621202e+00 -4.244621202e+00 3.70 -4.164210266e+00 -4.164210266e+00 3.72 -4.084533500e+00 -4.084533500e+00 3.74 -4.005627230e+00 -4.005627230e+00 3.76 -3.927524630e+00 -3.927524630e+00 3.78 -3.850255883e+00 -3.850255883e+00 3.80 -3.773848345e+00 -3.773848345e+00 3.82 -3.698326696e+00 -3.698326696e+00 3.84 -3.623713083e+00 -3.623713083e+00 3.86 -3.550027264e+00 -3.550027264e+00 3.88 -3.477286739e+00 -3.477286739e+00 3.90 -3.405506874e+00 -3.405506874e+00 3.92 -3.334701025e+00 -3.334701025e+00 3.94 -3.264880653e+00 -3.264880653e+00 3.96 -3.196055433e+00 -3.196055433e+00 3.98 -3.128233361e+00 -3.128233361e+00 4.00 -3.061420848e+00 -3.061420848e+00 4.02 -2.995622825e+00 -2.995622825e+00 4.04 -2.930842826e+00 -2.930842826e+00 4.06 -2.867083077e+00 -2.867083077e+00 4.08 -2.804344581e+00 -2.804344581e+00 4.10 -2.742627192e+00 -2.742627192e+00 4.12 -2.681929696e+00 -2.681929696e+00 4.14 -2.622249875e+00 -2.622249875e+00 4.16 -2.563584581e+00 -2.563584581e+00 4.18 -2.505929799e+00 -2.505929799e+00 4.20 -2.449280705e+00 -2.449280705e+00 4.22 -2.393631731e+00 -2.393631731e+00 4.24 -2.338976614e+00 -2.338976614e+00 4.26 -2.285308456e+00 -2.285308456e+00 4.28 -2.232619767e+00 -2.232619767e+00 4.30 -2.180902517e+00 -2.180902517e+00 4.32 -2.130148184e+00 -2.130148184e+00 4.34 -2.080347790e+00 -2.080347790e+00 4.36 -2.031491950e+00 -2.031491950e+00 4.38 -1.983570903e+00 -1.983570903e+00 4.40 -1.936574557e+00 -1.936574557e+00 4.42 -1.890492519e+00 -1.890492519e+00 4.44 -1.845314129e+00 -1.845314129e+00 4.46 -1.801028490e+00 -1.801028490e+00 4.48 -1.757624504e+00 -1.757624504e+00 4.50 -1.715090891e+00 -1.715090891e+00 4.52 -1.673416223e+00 -1.673416223e+00 4.54 -1.632588944e+00 -1.632588944e+00 4.56 -1.592597398e+00 -1.592597398e+00 4.58 -1.553429846e+00 -1.553429846e+00 4.60 -1.515074490e+00 -1.515074490e+00 4.62 -1.477519490e+00 -1.477519490e+00 4.64 -1.440752985e+00 -1.440752985e+00 4.66 -1.404763106e+00 -1.404763106e+00 4.68 -1.369537993e+00 -1.369537993e+00 4.70 -1.335065808e+00 -1.335065808e+00 4.72 -1.301334748e+00 -1.301334748e+00 4.74 -1.268333056e+00 -1.268333056e+00 4.76 -1.236049033e+00 -1.236049033e+00 4.78 -1.204471042e+00 -1.204471042e+00 4.80 -1.173587521e+00 -1.173587521e+00 4.82 -1.143386988e+00 -1.143386988e+00 4.84 -1.113858044e+00 -1.113858044e+00 4.86 -1.084989379e+00 -1.084989379e+00 4.88 -1.056769774e+00 -1.056769774e+00 4.90 -1.029188108e+00 -1.029188108e+00 4.92 -1.002233351e+00 -1.002233351e+00 4.94 -9.758945725e-01 -9.758945725e-01 4.96 -9.501609358e-01 -9.501609358e-01 4.98 -9.250216997e-01 -9.250216997e-01 5.00 -9.004662164e-01 -9.004662164e-01 5.02 -8.764839297e-01 -8.764839297e-01 5.04 -8.530643729e-01 -8.530643729e-01 5.06 -8.301971665e-01 -8.301971665e-01 5.08 -8.078720160e-01 -8.078720160e-01 5.10 -7.860787098e-01 -7.860787098e-01 5.12 -7.647863316e-01 -7.647863316e-01 5.14 -7.426224769e-01 -7.426224769e-01 5.16 -7.134506943e-01 -7.134506943e-01 5.18 -6.669353631e-01 -6.669353631e-01 5.20 -6.253145025e-01 -6.253145025e-01 5.22 -6.090059036e-01 -6.090059036e-01 5.24 -5.930654050e-01 -5.930654050e-01 5.26 -5.774859044e-01 -5.774859044e-01 5.28 -5.622604291e-01 -5.622604291e-01 5.30 -5.473821363e-01 -5.473821363e-01 5.32 -5.328443137e-01 -5.328443137e-01 5.34 -5.186403793e-01 -5.186403793e-01 5.36 -5.047638815e-01 -5.047638815e-01 5.38 -4.912084985e-01 -4.912084985e-01 5.40 -4.779680378e-01 -4.779680378e-01 5.42 -4.650364348e-01 -4.650364348e-01 5.44 -4.524077520e-01 -4.524077520e-01 5.46 -4.400761771e-01 -4.400761771e-01 5.48 -4.280360211e-01 -4.280360211e-01 5.50 -4.162817160e-01 -4.162817160e-01 5.52 -4.048078127e-01 -4.048078127e-01 5.54 -3.936089774e-01 -3.936089774e-01 5.56 -3.826799891e-01 -3.826799891e-01 5.58 -3.720157356e-01 -3.720157356e-01 5.60 -3.616112100e-01 -3.616112100e-01 5.62 -3.514615063e-01 -3.514615063e-01 5.64 -3.415618153e-01 -3.415618153e-01 5.66 -3.319074195e-01 -3.319074195e-01 5.68 -3.224936889e-01 -3.224936889e-01 5.70 -3.133160751e-01 -3.133160751e-01 5.72 -3.043701065e-01 -3.043701065e-01 5.74 -2.956513827e-01 -2.956513827e-01 5.76 -2.871555691e-01 -2.871555691e-01 5.78 -2.788783914e-01 -2.788783914e-01 5.80 -2.708156299e-01 -2.708156299e-01 5.82 -2.629631144e-01 -2.629631144e-01 5.84 -2.553167185e-01 -2.553167185e-01 5.86 -2.478723547e-01 -2.478723547e-01 5.88 -2.406259700e-01 -2.406259700e-01 5.90 -2.335735405e-01 -2.335735405e-01 5.92 -2.262394447e-01 -2.262394447e-01 5.94 -2.127347667e-01 -2.127347667e-01 5.96 -1.777429894e-01 -1.777429894e-01 5.98 -9.951319411e-02 -9.951319411e-02 6.00 -1.726165455e-22 -1.731320670e-22