# 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 = TiV # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan 0.84 nan nan nan nan nan nan nan nan 0.86 nan nan nan nan nan nan nan nan 0.88 nan nan nan nan 4.670360700e+01 4.670360700e+01 nan nan 0.90 nan nan nan nan 4.407813054e+01 4.407813054e+01 nan nan 0.92 nan nan nan nan 4.158014818e+01 4.158014818e+01 nan nan 0.94 nan nan nan nan 3.920363518e+01 3.920363518e+01 nan nan 0.96 nan nan nan nan 3.694284416e+01 3.694284416e+01 nan nan 0.98 nan nan nan nan 3.479229390e+01 3.479229390e+01 nan nan 1.00 nan nan nan nan 3.274675841e+01 3.274675841e+01 nan nan 1.02 nan nan nan nan 3.080125620e+01 3.080125620e+01 nan nan 1.04 6.528040731e+01 6.528040731e+01 nan nan 2.895103987e+01 2.895103987e+01 nan nan 1.06 6.158860015e+01 6.158860015e+01 nan nan 2.719158599e+01 2.719158599e+01 nan nan 1.08 5.807492817e+01 5.807492817e+01 nan nan 2.551858528e+01 2.551858528e+01 nan nan 1.10 5.473115960e+01 5.473115960e+01 nan nan 2.392793308e+01 2.392793308e+01 nan nan 1.12 5.154944314e+01 5.154944314e+01 1.160232498e+02 1.160232498e+02 2.241572016e+01 2.241572016e+01 nan nan 1.14 4.852229024e+01 4.852229024e+01 1.099855083e+02 1.099855083e+02 2.097822386e+01 2.097822386e+01 1.067021264e+02 1.067021264e+02 1.16 4.564255810e+01 4.564255810e+01 1.042152284e+02 1.042152284e+02 1.961189953e+01 1.961189953e+01 1.013238855e+02 1.013238855e+02 1.18 4.290343357e+01 4.290343357e+01 9.870147997e+01 9.870147997e+01 1.831337230e+01 1.831337230e+01 9.617380964e+01 9.617380964e+01 1.20 4.029841777e+01 4.029841777e+01 9.343375815e+01 9.343375815e+01 1.707942916e+01 1.707942916e+01 9.124306148e+01 9.124306148e+01 1.22 3.782131137e+01 3.782131137e+01 8.840196773e+01 8.840196773e+01 1.590701139e+01 1.590701139e+01 8.652312643e+01 8.652312643e+01 1.24 3.546620063e+01 3.546620063e+01 8.359640749e+01 8.359640749e+01 1.479320721e+01 1.479320721e+01 8.200580122e+01 8.200580122e+01 1.26 3.322744405e+01 3.322744405e+01 7.900775533e+01 7.900775533e+01 1.373524488e+01 1.373524488e+01 7.768318293e+01 7.768318293e+01 1.28 3.109965965e+01 3.109965965e+01 7.462705401e+01 7.462705401e+01 1.273048594e+01 1.273048594e+01 7.354765858e+01 7.354765858e+01 1.30 2.907771290e+01 2.907771290e+01 7.044569730e+01 7.044569730e+01 1.177641884e+01 1.177641884e+01 6.959189484e+01 6.959189484e+01 1.32 2.715670509e+01 2.715670509e+01 6.645541668e+01 6.645541668e+01 1.087065282e+01 1.087065282e+01 6.580882825e+01 6.580882825e+01 1.34 2.533196242e+01 2.533196242e+01 6.264826860e+01 6.264826860e+01 1.001091209e+01 1.001091209e+01 6.219165570e+01 6.219165570e+01 1.36 2.359902546e+01 2.359902546e+01 5.901662212e+01 5.901662212e+01 9.195030206e+00 9.195030206e+00 5.873382531e+01 5.873382531e+01 1.38 2.195363916e+01 2.195363916e+01 5.555314701e+01 5.555314701e+01 8.420944792e+00 8.420944792e+00 5.542902747e+01 5.542902747e+01 1.40 2.039174336e+01 2.039174336e+01 5.225080238e+01 5.225080238e+01 7.686692448e+00 7.686692448e+00 5.227118639e+01 5.227118639e+01 1.42 1.890946370e+01 1.890946370e+01 4.910282564e+01 4.910282564e+01 6.990403924e+00 6.990403924e+00 4.925445175e+01 4.925445175e+01 1.44 1.750310299e+01 1.750310299e+01 4.610272191e+01 4.610272191e+01 6.330299517e+00 6.330299517e+00 4.637319079e+01 4.637319079e+01 1.46 1.616913296e+01 1.616913296e+01 4.324425380e+01 4.324425380e+01 5.704684690e+00 5.704684690e+00 4.362198052e+01 4.362198052e+01 1.48 1.490418645e+01 1.490418645e+01 4.052143160e+01 4.052143160e+01 5.111945906e+00 5.111945906e+00 4.099560035e+01 4.099560035e+01 1.50 1.370504992e+01 1.370504992e+01 3.792850383e+01 3.792850383e+01 4.550546664e+00 4.550546664e+00 3.848902484e+01 3.848902484e+01 1.52 1.256865631e+01 1.256865631e+01 3.545994809e+01 3.545994809e+01 4.019023734e+00 4.019023734e+00 3.609741680e+01 3.609741680e+01 1.54 1.149207830e+01 1.149207830e+01 3.311046234e+01 3.311046234e+01 3.515983580e+00 3.515983580e+00 3.381612056e+01 3.381612056e+01 1.56 1.047252183e+01 1.047252183e+01 3.087495642e+01 3.087495642e+01 3.040098958e+00 3.040098958e+00 3.164065551e+01 3.164065551e+01 1.58 9.507319922e+00 9.507319922e+00 2.874854392e+01 2.874854392e+01 2.590105691e+00 2.590105691e+00 2.956670981e+01 2.956670981e+01 1.60 8.593926868e+00 8.593926868e+00 2.672653438e+01 2.672653438e+01 2.164799609e+00 2.164799609e+00 2.759013441e+01 2.759013441e+01 1.62 7.729912602e+00 7.729912602e+00 2.480442575e+01 2.480442575e+01 1.763033642e+00 1.763033642e+00 2.570693717e+01 2.570693717e+01 1.64 6.912957392e+00 6.912957392e+00 2.297789712e+01 2.297789712e+01 1.383715066e+00 1.383715066e+00 2.391327726e+01 2.391327726e+01 1.66 6.140846767e+00 6.140846767e+00 2.124280174e+01 2.124280174e+01 1.025802894e+00 1.025802894e+00 2.220545971e+01 2.220545971e+01 1.68 5.411466687e+00 5.411466687e+00 1.959516033e+01 1.959516033e+01 6.883053995e-01 6.883053995e-01 2.057993018e+01 2.057993018e+01 1.70 4.722798939e+00 4.722798939e+00 1.803115458e+01 1.803115458e+01 3.702777755e-01 3.702777755e-01 1.903326987e+01 1.903326987e+01 1.72 4.072916747e+00 4.072916747e+00 1.654712092e+01 1.654712092e+01 7.081991428e-02 7.081991428e-02 1.756219066e+01 1.756219066e+01 1.74 3.459980597e+00 3.459980597e+00 1.513954457e+01 1.513954457e+01 -2.109256907e-01 -2.109256907e-01 1.616353035e+01 1.616353035e+01 1.76 2.882234249e+00 2.882234249e+00 1.380505373e+01 1.380505373e+01 -4.757759310e-01 -4.757759310e-01 1.483424814e+01 1.483424814e+01 1.78 2.338000943e+00 2.338000943e+00 1.254041404e+01 1.254041404e+01 -7.245089599e-01 -7.245089599e-01 1.357142023e+01 1.357142023e+01 1.80 1.825679780e+00 1.825679780e+00 1.134252326e+01 1.134252326e+01 -9.578659658e-01 -9.578659658e-01 1.237223552e+01 1.237223552e+01 1.82 1.343742274e+00 1.343742274e+00 1.020840610e+01 1.020840610e+01 -1.176552847e+00 -1.176552847e+00 1.123399160e+01 1.123399160e+01 1.84 8.907290667e-01 8.907290667e-01 9.135209281e+00 9.135209281e+00 -1.381241788e+00 -1.381241788e+00 1.015409071e+01 1.015409071e+01 1.86 4.652467895e-01 4.652467895e-01 8.120196787e+00 8.120196787e+00 -1.572572755e+00 -1.572572755e+00 9.130035982e+00 9.130035982e+00 1.88 6.596508149e-02 6.596508149e-02 7.160745273e+00 7.160745273e+00 -1.751154888e+00 -1.751154888e+00 8.159427718e+00 8.159427718e+00 1.90 -3.083862606e-01 -3.083862606e-01 6.254339657e+00 6.254339657e+00 -1.917567827e+00 -1.917567827e+00 7.239959858e+00 7.239959858e+00 1.92 -6.590199972e-01 -6.590199972e-01 5.398568885e+00 5.398568885e+00 -2.072362948e+00 -2.072362948e+00 6.369416537e+00 6.369416537e+00 1.94 -9.870940346e-01 -9.870940346e-01 4.591121842e+00 4.591121842e+00 -2.216064527e+00 -2.216064527e+00 5.545668778e+00 5.545668778e+00 1.96 -1.293713894e+00 -1.293713894e+00 3.829783436e+00 3.829783436e+00 -2.349170823e+00 -2.349170823e+00 4.766671295e+00 4.766671295e+00 1.98 -1.579935066e+00 -1.579935066e+00 3.112430812e+00 3.112430812e+00 -2.472155108e+00 -2.472155108e+00 4.030459415e+00 4.030459415e+00 2.00 -1.846765255e+00 -1.846765255e+00 2.437029724e+00 2.437029724e+00 -2.585466608e+00 -2.585466608e+00 3.335146098e+00 3.335146098e+00 2.02 -2.095166523e+00 -2.095166523e+00 1.801631034e+00 1.801631034e+00 -2.689531400e+00 -2.689531400e+00 2.678919072e+00 2.678919072e+00 2.04 -2.326057333e+00 -2.326057333e+00 1.204367355e+00 1.204367355e+00 -2.784753234e+00 -2.784753234e+00 2.060038064e+00 2.060038064e+00 2.06 -2.540314495e+00 -2.540314495e+00 6.434498124e-01 6.434498124e-01 -2.871514310e+00 -2.871514310e+00 1.476832126e+00 1.476832126e+00 2.08 -2.738775030e+00 -2.738775030e+00 1.171649340e-01 1.171649340e-01 -2.950175996e+00 -2.950175996e+00 9.276970642e-01 9.276970642e-01 2.10 -2.922237942e+00 -2.922237942e+00 -3.761283444e-01 -3.761283444e-01 -3.021079499e+00 -3.021079499e+00 4.110929510e-01 4.110929510e-01 2.12 -3.091465912e+00 -3.091465912e+00 -8.380015543e-01 -8.380015543e-01 -3.084546504e+00 -3.084546504e+00 -7.445827131e-02 -7.445827131e-02 2.14 -3.247186916e+00 -3.247186916e+00 -1.269959467e+00 -1.269959467e+00 -3.140879767e+00 -3.140879767e+00 -5.303751020e-01 -5.303751020e-01 2.16 -3.390095766e+00 -3.390095766e+00 -1.673442752e+00 -1.673442752e+00 -3.190363700e+00 -3.190363700e+00 -9.580187115e-01 -9.580187115e-01 2.18 -3.520855583e+00 -3.520855583e+00 -2.049830541e+00 -2.049830541e+00 -3.233264929e+00 -3.233264929e+00 -1.358695092e+00 -1.358695092e+00 2.20 -3.640099203e+00 -3.640099203e+00 -2.400442889e+00 -2.400442889e+00 -3.269832877e+00 -3.269832877e+00 -1.733657129e+00 -1.733657129e+00 2.22 -3.748430518e+00 -3.748430518e+00 -2.726543140e+00 -2.726543140e+00 -3.300300349e+00 -3.300300349e+00 -2.084106606e+00 -2.084106606e+00 2.24 -3.846425762e+00 -3.846425762e+00 -3.029340206e+00 -3.029340206e+00 -3.324884186e+00 -3.324884186e+00 -2.411196125e+00 -2.411196125e+00 2.26 -3.934634729e+00 -3.934634729e+00 -3.309990758e+00 -3.309990758e+00 -3.343785985e+00 -3.343785985e+00 -2.716030971e+00 -2.716030971e+00 2.28 -4.013581947e+00 -4.013581947e+00 -3.569601325e+00 -3.569601325e+00 -3.357192944e+00 -3.357192944e+00 -2.999670902e+00 -2.999670902e+00 2.30 -4.083767792e+00 -4.083767792e+00 -3.809230324e+00 -3.809230324e+00 -3.365278864e+00 -3.365278864e+00 -3.263131879e+00 -3.263131879e+00 2.32 -4.145669553e+00 -4.145669553e+00 -4.029890000e+00 -4.029890000e+00 -3.368205373e+00 -3.368205373e+00 -3.507387728e+00 -3.507387728e+00 2.34 -4.199742454e+00 -4.199742454e+00 -4.232548300e+00 -4.232548300e+00 -3.366123431e+00 -3.366123431e+00 -3.733371750e+00 -3.733371750e+00 2.36 -4.246420628e+00 -4.246420628e+00 -4.418130671e+00 -4.418130671e+00 -3.359175184e+00 -3.359175184e+00 -3.941978267e+00 -3.941978267e+00 2.38 -4.286118042e+00 -4.286118042e+00 -4.587521785e+00 -4.587521785e+00 -3.347496258e+00 -3.347496258e+00 -4.134064113e+00 -4.134064113e+00 2.40 -4.319229392e+00 -4.319229392e+00 -4.741567202e+00 -4.741567202e+00 -3.331218567e+00 -3.331218567e+00 -4.310450071e+00 -4.310450071e+00 2.42 -4.346130947e+00 -4.346130947e+00 -4.881074967e+00 -4.881074967e+00 -3.310473718e+00 -3.310473718e+00 -4.471922263e+00 -4.471922263e+00 2.44 -4.367181364e+00 -4.367181364e+00 -5.006817144e+00 -5.006817144e+00 -3.285397087e+00 -3.285397087e+00 -4.619233482e+00 -4.619233482e+00 2.46 -4.382722465e+00 -4.382722465e+00 -5.119531292e+00 -5.119531292e+00 -3.256132586e+00 -3.256132586e+00 -4.753104479e+00 -4.753104479e+00 2.48 -4.393079977e+00 -4.393079977e+00 -5.219921878e+00 -5.219921878e+00 -3.222838138e+00 -3.222838138e+00 -4.874225203e+00 -4.874225203e+00 2.50 -4.398564239e+00 -4.398564239e+00 -5.308661644e+00 -5.308661644e+00 -3.185691757e+00 -3.185691757e+00 -4.983255997e+00 -4.983255997e+00 2.52 -4.399470886e+00 -4.399470886e+00 -5.386392913e+00 -5.386392913e+00 -3.144898060e+00 -3.144898060e+00 -5.080828748e+00 -5.080828748e+00 2.54 -4.396081492e+00 -4.396081492e+00 -5.453728847e+00 -5.453728847e+00 -3.100694896e+00 -3.100694896e+00 -5.167547996e+00 -5.167547996e+00 2.56 -4.388664193e+00 -4.388664193e+00 -5.511254653e+00 -5.511254653e+00 -3.053359611e+00 -3.053359611e+00 -5.243992002e+00 -5.243992002e+00 2.58 -4.377474280e+00 -4.377474280e+00 -5.559528748e+00 -5.559528748e+00 -3.003214207e+00 -3.003214207e+00 -5.310713777e+00 -5.310713777e+00 2.60 -4.362754765e+00 -4.362754765e+00 -5.599083868e+00 -5.599083868e+00 -2.950628919e+00 -2.950628919e+00 -5.368242072e+00 -5.368242072e+00 2.62 -4.344736923e+00 -4.344736923e+00 -5.630428147e+00 -5.630428147e+00 -2.896023943e+00 -2.896023943e+00 -5.417082334e+00 -5.417082334e+00 2.64 -4.323640816e+00 -4.323640816e+00 -5.654046136e+00 -5.654046136e+00 -2.839864661e+00 -2.839864661e+00 -5.457717626e+00 -5.457717626e+00 2.66 -4.299675782e+00 -4.299675782e+00 -5.670399801e+00 -5.670399801e+00 -2.782656139e+00 -2.782656139e+00 -5.490609507e+00 -5.490609507e+00 2.68 -4.273040916e+00 -4.273040916e+00 -5.679929464e+00 -5.679929464e+00 -2.724930827e+00 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