# 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 = TiV2Zr # 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 1.244844669e+02 1.244844669e+02 1.14 1.183841137e+02 1.183841137e+02 1.16 1.125367134e+02 1.125367134e+02 1.18 1.069327337e+02 1.069327337e+02 1.20 1.015629765e+02 1.015629765e+02 1.22 9.641856642e+01 9.641856642e+01 1.24 9.149094104e+01 9.149094104e+01 1.26 8.677184009e+01 8.677184009e+01 1.28 8.225329568e+01 8.225329568e+01 1.30 7.792762259e+01 7.792762259e+01 1.32 7.378740897e+01 7.378740897e+01 1.34 6.982550720e+01 6.982550720e+01 1.36 6.603502514e+01 6.603502514e+01 1.38 6.240931758e+01 6.240931758e+01 1.40 5.894197796e+01 5.894197796e+01 1.42 5.562683041e+01 5.562683041e+01 1.44 5.245792192e+01 5.245792192e+01 1.46 4.942951491e+01 4.942951491e+01 1.48 4.653607985e+01 4.653607985e+01 1.50 4.377228829e+01 4.377228829e+01 1.52 4.113300597e+01 4.113300597e+01 1.54 3.861328624e+01 3.861328624e+01 1.56 3.620836362e+01 3.620836362e+01 1.58 3.391364765e+01 3.391364765e+01 1.60 3.172471681e+01 3.172471681e+01 1.62 2.963731278e+01 2.963731278e+01 1.64 2.764733476e+01 2.764733476e+01 1.66 2.575083405e+01 2.575083405e+01 1.68 2.394400877e+01 2.394400877e+01 1.70 2.222319879e+01 2.222319879e+01 1.72 2.058488074e+01 2.058488074e+01 1.74 1.902566328e+01 1.902566328e+01 1.76 1.754228248e+01 1.754228248e+01 1.78 1.613159732e+01 1.613159732e+01 1.80 1.479058543e+01 1.479058543e+01 1.82 1.351633884e+01 1.351633884e+01 1.84 1.230605999e+01 1.230605999e+01 1.86 1.115705780e+01 1.115705780e+01 1.88 1.006674393e+01 1.006674393e+01 1.90 9.032629071e+00 9.032629071e+00 1.92 8.052319447e+00 8.052319447e+00 1.94 7.123513409e+00 7.123513409e+00 1.96 6.243998124e+00 6.243998124e+00 1.98 5.411646392e+00 5.411646392e+00 2.00 4.624413567e+00 4.624413567e+00 2.02 3.880334578e+00 3.880334578e+00 2.04 3.177521056e+00 3.177521056e+00 2.06 2.514158556e+00 2.514158556e+00 2.08 1.888503871e+00 1.888503871e+00 2.10 1.298882444e+00 1.298882444e+00 2.12 7.436858570e-01 7.436858570e-01 2.14 2.213694209e-01 2.213694209e-01 2.16 -2.695501651e-01 -2.695501651e-01 2.18 -7.304970678e-01 -7.304970678e-01 2.20 -1.162838496e+00 -1.162838496e+00 2.22 -1.567886804e+00 -1.567886804e+00 2.24 -1.946901522e+00 -1.946901522e+00 2.26 -2.301091312e+00 -2.301091312e+00 2.28 -2.631615862e+00 -2.631615862e+00 2.30 -2.939587713e+00 -2.939587713e+00 2.32 -3.226074013e+00 -3.226074013e+00 2.34 -3.492098227e+00 -3.492098227e+00 2.36 -3.738641769e+00 -3.738641769e+00 2.38 -3.966645589e+00 -3.966645589e+00 2.40 -4.177011698e+00 -4.177011698e+00 2.42 -4.370604645e+00 -4.370604645e+00 2.44 -4.548252930e+00 -4.548252930e+00 2.46 -4.710750385e+00 -4.710750385e+00 2.48 -4.858857485e+00 -4.858857485e+00 2.50 -4.993302632e+00 -4.993302632e+00 2.52 -5.114783379e+00 -5.114783379e+00 2.54 -5.223967618e+00 -5.223967618e+00 2.56 -5.321494718e+00 -5.321494718e+00 2.58 -5.407976634e+00 -5.407976634e+00 2.60 -5.483998965e+00 -5.483998965e+00 2.62 -5.550121976e+00 -5.550121976e+00 2.64 -5.606881589e+00 -5.606881589e+00 2.66 -5.654790330e+00 -5.654790330e+00 2.68 -5.694338249e+00 -5.694338249e+00 2.70 -5.725993801e+00 -5.725993801e+00 2.72 -5.750204695e+00 -5.750204695e+00 2.74 -5.767398718e+00 -5.767398718e+00 2.76 -5.777984520e+00 -5.777984520e+00 2.78 -5.782352378e+00 -5.782352378e+00 2.80 -5.780874928e+00 -5.780874928e+00 2.82 -5.773907869e+00 -5.773907869e+00 2.84 -5.761790643e+00 -5.761790643e+00 2.86 -5.744847090e+00 -5.744847090e+00 2.88 -5.723386075e+00 -5.723386075e+00 2.90 -5.697702101e+00 -5.697702101e+00 2.92 -5.668075885e+00 -5.668075885e+00 2.94 -5.634774924e+00 -5.634774924e+00 2.96 -5.598054035e+00 -5.598054035e+00 2.98 -5.558155876e+00 -5.558155876e+00 3.00 -5.515311446e+00 -5.515311446e+00 3.02 -5.469740567e+00 -5.469740567e+00 3.04 -5.421652348e+00 -5.421652348e+00 3.06 -5.371245631e+00 -5.371245631e+00 3.08 -5.318709418e+00 -5.318709418e+00 3.10 -5.264223287e+00 -5.264223287e+00 3.12 -5.207957788e+00 -5.207957788e+00 3.14 -5.150074822e+00 -5.150074822e+00 3.16 -5.090728009e+00 -5.090728009e+00 3.18 -5.030063044e+00 -5.030063044e+00 3.20 -4.968218032e+00 -4.968218032e+00 3.22 -4.905323816e+00 -4.905323816e+00 3.24 -4.841504289e+00 -4.841504289e+00 3.26 -4.776876696e+00 -4.776876696e+00 3.28 -4.711551924e+00 -4.711551924e+00 3.30 -4.645634779e+00 -4.645634779e+00 3.32 -4.579224251e+00 -4.579224251e+00 3.34 -4.512413777e+00 -4.512413777e+00 3.36 -4.445291479e+00 -4.445291479e+00 3.38 -4.377940406e+00 -4.377940406e+00 3.40 -4.310438761e+00 -4.310438761e+00 3.42 -4.242860116e+00 -4.242860116e+00 3.44 -4.175273625e+00 -4.175273625e+00 3.46 -4.107744223e+00 -4.107744223e+00 3.48 -4.040332820e+00 -4.040332820e+00 3.50 -3.973096484e+00 -3.973096484e+00 3.52 -3.906088621e+00 -3.906088621e+00 3.54 -3.839359147e+00 -3.839359147e+00 3.56 -3.772954645e+00 -3.772954645e+00 3.58 -3.706918530e+00 -3.706918530e+00 3.60 -3.641291194e+00 -3.641291194e+00 3.62 -3.576110150e+00 -3.576110150e+00 3.64 -3.511410176e+00 -3.511410176e+00 3.66 -3.447223441e+00 -3.447223441e+00 3.68 -3.383579634e+00 -3.383579634e+00 3.70 -3.320506089e+00 -3.320506089e+00 3.72 -3.258027899e+00 -3.258027899e+00 3.74 -3.196168025e+00 -3.196168025e+00 3.76 -3.134947410e+00 -3.134947410e+00 3.78 -3.074385076e+00 -3.074385076e+00 3.80 -3.014498225e+00 -3.014498225e+00 3.82 -2.955302330e+00 -2.955302330e+00 3.84 -2.896811231e+00 -2.896811231e+00 3.86 -2.839037213e+00 -2.839037213e+00 3.88 -2.781991097e+00 -2.781991097e+00 3.90 -2.725682313e+00 -2.725682313e+00 3.92 -2.670118978e+00 -2.670118978e+00 3.94 -2.615307968e+00 -2.615307968e+00 3.96 -2.561254988e+00 -2.561254988e+00 3.98 -2.507964635e+00 -2.507964635e+00 4.00 -2.455440465e+00 -2.455440465e+00 4.02 -2.403685054e+00 -2.403685054e+00 4.04 -2.352700050e+00 -2.352700050e+00 4.06 -2.302486235e+00 -2.302486235e+00 4.08 -2.253043574e+00 -2.253043574e+00 4.10 -2.204371267e+00 -2.204371267e+00 4.12 -2.156467796e+00 -2.156467796e+00 4.14 -2.109330972e+00 -2.109330972e+00 4.16 -2.062957980e+00 -2.062957980e+00 4.18 -2.017345418e+00 -2.017345418e+00 4.20 -1.972489342e+00 -1.972489342e+00 4.22 -1.928385299e+00 -1.928385299e+00 4.24 -1.885028367e+00 -1.885028367e+00 4.26 -1.842413190e+00 -1.842413190e+00 4.28 -1.800534009e+00 -1.800534009e+00 4.30 -1.759384695e+00 -1.759384695e+00 4.32 -1.718958782e+00 -1.718958782e+00 4.34 -1.679249492e+00 -1.679249492e+00 4.36 -1.640249764e+00 -1.640249764e+00 4.38 -1.601952281e+00 -1.601952281e+00 4.40 -1.564349494e+00 -1.564349494e+00 4.42 -1.527433648e+00 -1.527433648e+00 4.44 -1.491196801e+00 -1.491196801e+00 4.46 -1.455630849e+00 -1.455630849e+00 4.48 -1.420727545e+00 -1.420727545e+00 4.50 -1.386478517e+00 -1.386478517e+00 4.52 -1.352875289e+00 -1.352875289e+00 4.54 -1.319909298e+00 -1.319909298e+00 4.56 -1.287571906e+00 -1.287571906e+00 4.58 -1.255854422e+00 -1.255854422e+00 4.60 -1.224748112e+00 -1.224748112e+00 4.62 -1.194244212e+00 -1.194244212e+00 4.64 -1.164333944e+00 -1.164333944e+00 4.66 -1.135008524e+00 -1.135008524e+00 4.68 -1.106259173e+00 -1.106259173e+00 4.70 -1.078077128e+00 -1.078077128e+00 4.72 -1.050453651e+00 -1.050453651e+00 4.74 -1.023380034e+00 -1.023380034e+00 4.76 -9.968476068e-01 -9.968476068e-01 4.78 -9.708477449e-01 -9.708477449e-01 4.80 -9.453718713e-01 -9.453718713e-01 4.82 -9.204114620e-01 -9.204114620e-01 4.84 -8.959580485e-01 -8.959580485e-01 4.86 -8.720032203e-01 -8.720032203e-01 4.88 -8.485386261e-01 -8.485386261e-01 4.90 -8.255559742e-01 -8.255559742e-01 4.92 -8.030470324e-01 -8.030470324e-01 4.94 -7.810036276e-01 -7.810036276e-01 4.96 -7.594176438e-01 -7.594176438e-01 4.98 -7.382810207e-01 -7.382810207e-01 5.00 -7.175857515e-01 -7.175857515e-01 5.02 -6.973238805e-01 -6.973238805e-01 5.04 -6.774875003e-01 -6.774875003e-01 5.06 -6.580687497e-01 -6.580687497e-01 5.08 -6.390598113e-01 -6.390598113e-01 5.10 -6.204529092e-01 -6.204529092e-01 5.12 -6.022053592e-01 -6.022053592e-01 5.14 -5.819729734e-01 -5.819729734e-01 5.16 -5.485080735e-01 -5.485080735e-01 5.18 -4.770090944e-01 -4.770090944e-01 5.20 -4.015399146e-01 -4.015399146e-01 5.22 -3.888237497e-01 -3.888237497e-01 5.24 -3.763527442e-01 -3.763527442e-01 5.26 -3.641216607e-01 -3.641216607e-01 5.28 -3.521253719e-01 -3.521253719e-01 5.30 -3.403588631e-01 -3.403588631e-01 5.32 -3.288172332e-01 -3.288172332e-01 5.34 -3.174956964e-01 -3.174956964e-01 5.36 -3.063895833e-01 -3.063895833e-01 5.38 -2.954943423e-01 -2.954943423e-01 5.40 -2.848055405e-01 -2.848055405e-01 5.42 -2.743188645e-01 -2.743188645e-01 5.44 -2.640301217e-01 -2.640301217e-01 5.46 -2.539352402e-01 -2.539352402e-01 5.48 -2.440302696e-01 -2.440302696e-01 5.50 -2.343113814e-01 -2.343113814e-01 5.52 -2.247748691e-01 -2.247748691e-01 5.54 -2.154171477e-01 -2.154171477e-01 5.56 -2.062347543e-01 -2.062347543e-01 5.58 -1.972243470e-01 -1.972243470e-01 5.60 -1.883827050e-01 -1.883827050e-01 5.62 -1.797067275e-01 -1.797067275e-01 5.64 -1.711934330e-01 -1.711934330e-01 5.66 -1.628399584e-01 -1.628399584e-01 5.68 -1.546435580e-01 -1.546435580e-01 5.70 -1.466016024e-01 -1.466016024e-01 5.72 -1.387115769e-01 -1.387115769e-01 5.74 -1.309710808e-01 -1.309710808e-01 5.76 -1.233778258e-01 -1.233778258e-01 5.78 -1.159296344e-01 -1.159296344e-01 5.80 -1.086244393e-01 -1.086244393e-01 5.82 -1.014602816e-01 -1.014602816e-01 5.84 -9.443530988e-02 -9.443530988e-02 5.86 -8.754777920e-02 -8.754777920e-02 5.88 -8.079604997e-02 -8.079604997e-02 5.90 -7.417858725e-02 -7.417858725e-02 5.92 -6.763284767e-02 -6.763284767e-02 5.94 -6.054619413e-02 -6.054619413e-02 5.96 -5.122604717e-02 -5.122604717e-02 5.98 -3.298022311e-02 -3.298022311e-02 6.00 -1.735059918e-22 -1.745095573e-22