# 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 = Nb2TaV # 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 2.484159437e+02 2.484159437e+02 1.14 2.358120106e+02 2.358120106e+02 1.16 2.237696174e+02 2.237696174e+02 1.18 2.122654761e+02 2.122654761e+02 1.20 2.012772206e+02 2.012772206e+02 1.22 1.907833726e+02 1.907833726e+02 1.24 1.807633062e+02 1.807633062e+02 1.26 1.711972162e+02 1.711972162e+02 1.28 1.620660857e+02 1.620660857e+02 1.30 1.533516563e+02 1.533516563e+02 1.32 1.450363984e+02 1.450363984e+02 1.34 1.371034836e+02 1.371034836e+02 1.36 1.295367569e+02 1.295367569e+02 1.38 1.223207114e+02 1.223207114e+02 1.40 1.154404627e+02 1.154404627e+02 1.42 1.088817250e+02 1.088817250e+02 1.44 1.026307880e+02 1.026307880e+02 1.46 9.667449413e+01 9.667449413e+01 1.48 9.100021768e+01 9.100021768e+01 1.50 8.559584363e+01 8.559584363e+01 1.52 8.044974798e+01 8.044974798e+01 1.54 7.555077858e+01 7.555077858e+01 1.56 7.088823671e+01 7.088823671e+01 1.58 6.645185936e+01 6.645185936e+01 1.60 6.223180224e+01 6.223180224e+01 1.62 5.821862332e+01 5.821862332e+01 1.64 5.440326710e+01 5.440326710e+01 1.66 5.077704948e+01 5.077704948e+01 1.68 4.733164307e+01 4.733164307e+01 1.70 4.405906327e+01 4.405906327e+01 1.72 4.095165468e+01 4.095165468e+01 1.74 3.800207820e+01 3.800207820e+01 1.76 3.520329847e+01 3.520329847e+01 1.78 3.254857190e+01 3.254857190e+01 1.80 3.003143513e+01 3.003143513e+01 1.82 2.764569389e+01 2.764569389e+01 1.84 2.538541235e+01 2.538541235e+01 1.86 2.324490282e+01 2.324490282e+01 1.88 2.121871593e+01 2.121871593e+01 1.90 1.930163105e+01 1.930163105e+01 1.92 1.748864723e+01 1.748864723e+01 1.94 1.577497441e+01 1.577497441e+01 1.96 1.415602494e+01 1.415602494e+01 1.98 1.262740550e+01 1.262740550e+01 2.00 1.118490930e+01 1.118490930e+01 2.02 9.824508566e+00 9.824508566e+00 2.04 8.542347343e+00 8.542347343e+00 2.06 7.334734559e+00 7.334734559e+00 2.08 6.198137366e+00 6.198137366e+00 2.10 5.129174745e+00 5.129174745e+00 2.12 4.124611342e+00 4.124611342e+00 2.14 3.181351568e+00 3.181351568e+00 2.16 2.296433907e+00 2.296433907e+00 2.18 1.467025461e+00 1.467025461e+00 2.20 6.904167010e-01 6.904167010e-01 2.22 -3.598357465e-02 -3.598357465e-02 2.24 -7.146530859e-01 -7.146530859e-01 2.26 -1.347960722e+00 -1.347960722e+00 2.28 -1.938171018e+00 -1.938171018e+00 2.30 -2.487448444e+00 -2.487448444e+00 2.32 -2.997861540e+00 -2.997861540e+00 2.34 -3.471386872e+00 -3.471386872e+00 2.36 -3.909912844e+00 -3.909912844e+00 2.38 -4.315243356e+00 -4.315243356e+00 2.40 -4.689101313e+00 -4.689101313e+00 2.42 -5.033131999e+00 -5.033131999e+00 2.44 -5.348906319e+00 -5.348906319e+00 2.46 -5.637923908e+00 -5.637923908e+00 2.48 -5.901616115e+00 -5.901616115e+00 2.50 -6.141348875e+00 -6.141348875e+00 2.52 -6.358425460e+00 -6.358425460e+00 2.54 -6.554089124e+00 -6.554089124e+00 2.56 -6.729525639e+00 -6.729525639e+00 2.58 -6.885865729e+00 -6.885865729e+00 2.60 -7.024187412e+00 -7.024187412e+00 2.62 -7.145518241e+00 -7.145518241e+00 2.64 -7.250837458e+00 -7.250837458e+00 2.66 -7.341078060e+00 -7.341078060e+00 2.68 -7.417128786e+00 -7.417128786e+00 2.70 -7.479836013e+00 -7.479836013e+00 2.72 -7.530005586e+00 -7.530005586e+00 2.74 -7.568404569e+00 -7.568404569e+00 2.76 -7.595762926e+00 -7.595762926e+00 2.78 -7.612775128e+00 -7.612775128e+00 2.80 -7.620101706e+00 -7.620101706e+00 2.82 -7.618370727e+00 -7.618370727e+00 2.84 -7.608179219e+00 -7.608179219e+00 2.86 -7.590094535e+00 -7.590094535e+00 2.88 -7.564655658e+00 -7.564655658e+00 2.90 -7.532374456e+00 -7.532374456e+00 2.92 -7.493736883e+00 -7.493736883e+00 2.94 -7.449204130e+00 -7.449204130e+00 2.96 -7.399213730e+00 -7.399213730e+00 2.98 -7.344180617e+00 -7.344180617e+00 3.00 -7.284498137e+00 -7.284498137e+00 3.02 -7.220539023e+00 -7.220539023e+00 3.04 -7.152656323e+00 -7.152656323e+00 3.06 -7.081184294e+00 -7.081184294e+00 3.08 -7.006439256e+00 -7.006439256e+00 3.10 -6.928720407e+00 -6.928720407e+00 3.12 -6.848310613e+00 -6.848310613e+00 3.14 -6.765477153e+00 -6.765477153e+00 3.16 -6.680472439e+00 -6.680472439e+00 3.18 -6.593534705e+00 -6.593534705e+00 3.20 -6.504888665e+00 -6.504888665e+00 3.22 -6.414746143e+00 -6.414746143e+00 3.24 -6.323306677e+00 -6.323306677e+00 3.26 -6.230758093e+00 -6.230758093e+00 3.28 -6.137277062e+00 -6.137277062e+00 3.30 -6.043029626e+00 -6.043029626e+00 3.32 -5.948171700e+00 -5.948171700e+00 3.34 -5.852849562e+00 -5.852849562e+00 3.36 -5.757200307e+00 -5.757200307e+00 3.38 -5.661352295e+00 -5.661352295e+00 3.40 -5.565425571e+00 -5.565425571e+00 3.42 -5.469532265e+00 -5.469532265e+00 3.44 -5.373776983e+00 -5.373776983e+00 3.46 -5.278257169e+00 -5.278257169e+00 3.48 -5.183063461e+00 -5.183063461e+00 3.50 -5.088280026e+00 -5.088280026e+00 3.52 -4.993984876e+00 -4.993984876e+00 3.54 -4.900250180e+00 -4.900250180e+00 3.56 -4.807142550e+00 -4.807142550e+00 3.58 -4.714723321e+00 -4.714723321e+00 3.60 -4.623048818e+00 -4.623048818e+00 3.62 -4.532169369e+00 -4.532169369e+00 3.64 -4.441880071e+00 -4.441880071e+00 3.66 -4.351101221e+00 -4.351101221e+00 3.68 -4.261628312e+00 -4.261628312e+00 3.70 -4.174509627e+00 -4.174509627e+00 3.72 -4.088375282e+00 -4.088375282e+00 3.74 -4.003253207e+00 -4.003253207e+00 3.76 -3.919168026e+00 -3.919168026e+00 3.78 -3.836141218e+00 -3.836141218e+00 3.80 -3.754191283e+00 -3.754191283e+00 3.82 -3.673333893e+00 -3.673333893e+00 3.84 -3.593582033e+00 -3.593582033e+00 3.86 -3.514946139e+00 -3.514946139e+00 3.88 -3.437434227e+00 -3.437434227e+00 3.90 -3.361052010e+00 -3.361052010e+00 3.92 -3.285803017e+00 -3.285803017e+00 3.94 -3.211688697e+00 -3.211688697e+00 3.96 -3.138708521e+00 -3.138708521e+00 3.98 -3.066860075e+00 -3.066860075e+00 4.00 -2.996139147e+00 -2.996139147e+00 4.02 -2.926539811e+00 -2.926539811e+00 4.04 -2.858054505e+00 -2.858054505e+00 4.06 -2.790674095e+00 -2.790674095e+00 4.08 -2.724387950e+00 -2.724387950e+00 4.10 -2.659183996e+00 -2.659183996e+00 4.12 -2.595048776e+00 -2.595048776e+00 4.14 -2.531967501e+00 -2.531967501e+00 4.16 -2.469924100e+00 -2.469924100e+00 4.18 -2.408901271e+00 -2.408901271e+00 4.20 -2.348880518e+00 -2.348880518e+00 4.22 -2.289842204e+00 -2.289842204e+00 4.24 -2.231765593e+00 -2.231765593e+00 4.26 -2.174628900e+00 -2.174628900e+00 4.28 -2.118409346e+00 -2.118409346e+00 4.30 -2.063083225e+00 -2.063083225e+00 4.32 -2.008625972e+00 -2.008625972e+00 4.34 -1.955012269e+00 -1.955012269e+00 4.36 -1.902216152e+00 -1.902216152e+00 4.38 -1.850211166e+00 -1.850211166e+00 4.40 -1.798970555e+00 -1.798970555e+00 4.42 -1.748467502e+00 -1.748467502e+00 4.44 -1.698675433e+00 -1.698675433e+00 4.46 -1.649568407e+00 -1.649568407e+00 4.48 -1.601121599e+00 -1.601121599e+00 4.50 -1.553311895e+00 -1.553311895e+00 4.52 -1.506118627e+00 -1.506118627e+00 4.54 -1.459524463e+00 -1.459524463e+00 4.56 -1.413516451e+00 -1.413516451e+00 4.58 -1.368087255e+00 -1.368087255e+00 4.60 -1.323236539e+00 -1.323236539e+00 4.62 -1.278972507e+00 -1.278972507e+00 4.64 -1.235313513e+00 -1.235313513e+00 4.66 -1.192289679e+00 -1.192289679e+00 4.68 -1.149944352e+00 -1.149944352e+00 4.70 -1.108335237e+00 -1.108335237e+00 4.72 -1.067534948e+00 -1.067534948e+00 4.74 -1.027630715e+00 -1.027630715e+00 4.76 -9.887229652e-01 -9.887229652e-01 4.78 -9.509225332e-01 -9.509225332e-01 4.80 -9.143463690e-01 -9.143463690e-01 4.82 -8.791117714e-01 -8.791117714e-01 4.84 -8.453294125e-01 -8.453294125e-01 4.86 -8.130956706e-01 -8.130956706e-01 4.88 -7.824850251e-01 -7.824850251e-01 4.90 -7.535434116e-01 -7.535434116e-01 4.92 -7.262834345e-01 -7.262834345e-01 4.94 -7.006821686e-01 -7.006821686e-01 4.96 -6.766819484e-01 -6.766819484e-01 4.98 -6.541941252e-01 -6.541941252e-01 5.00 -6.331053352e-01 -6.331053352e-01 5.02 -6.132854774e-01 -6.132854774e-01 5.04 -5.945964037e-01 -5.945964037e-01 5.06 -5.769003053e-01 -5.769003053e-01 5.08 -5.600669257e-01 -5.600669257e-01 5.10 -5.439789941e-01 -5.439789941e-01 5.12 -5.284816842e-01 -5.284816842e-01 5.14 -5.099278246e-01 -5.099278246e-01 5.16 -4.734762380e-01 -4.734762380e-01 5.18 -4.065282966e-01 -4.065282966e-01 5.20 -3.599987683e-01 -3.599987683e-01 5.22 -3.502111525e-01 -3.502111525e-01 5.24 -3.406741684e-01 -3.406741684e-01 5.26 -3.313817379e-01 -3.313817379e-01 5.28 -3.223280655e-01 -3.223280655e-01 5.30 -3.135075373e-01 -3.135075373e-01 5.32 -3.049146758e-01 -3.049146758e-01 5.34 -2.965441198e-01 -2.965441198e-01 5.36 -2.883906168e-01 -2.883906168e-01 5.38 -2.804490192e-01 -2.804490192e-01 5.40 -2.727142832e-01 -2.727142832e-01 5.42 -2.651814664e-01 -2.651814664e-01 5.44 -2.578457271e-01 -2.578457271e-01 5.46 -2.507023229e-01 -2.507023229e-01 5.48 -2.437466091e-01 -2.437466091e-01 5.50 -2.369740378e-01 -2.369740378e-01 5.52 -2.303801562e-01 -2.303801562e-01 5.54 -2.239606052e-01 -2.239606052e-01 5.56 -2.177111184e-01 -2.177111184e-01 5.58 -2.116275204e-01 -2.116275204e-01 5.60 -2.057057254e-01 -2.057057254e-01 5.62 -1.999417361e-01 -1.999417361e-01 5.64 -1.943316418e-01 -1.943316418e-01 5.66 -1.888716177e-01 -1.888716177e-01 5.68 -1.835579226e-01 -1.835579226e-01 5.70 -1.783868985e-01 -1.783868985e-01 5.72 -1.733549683e-01 -1.733549683e-01 5.74 -1.684586350e-01 -1.684586350e-01 5.76 -1.636944801e-01 -1.636944801e-01 5.78 -1.590591622e-01 -1.590591622e-01 5.80 -1.545494158e-01 -1.545494158e-01 5.82 -1.501620495e-01 -1.501620495e-01 5.84 -1.458939454e-01 -1.458939454e-01 5.86 -1.417420567e-01 -1.417420567e-01 5.88 -1.377034076e-01 -1.377034076e-01 5.90 -1.337750908e-01 -1.337750908e-01 5.92 -1.295590901e-01 -1.295590901e-01 5.94 -1.201603785e-01 -1.201603785e-01 5.96 -9.414788721e-02 -9.414788721e-02 5.98 -4.362267755e-02 -4.362267755e-02 6.00 -3.757481998e-23 -3.755731762e-23