# 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 = TaV # 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 4.642397160e+01 4.642397160e+01 nan nan 0.90 nan nan nan nan 4.407376897e+01 4.407376897e+01 nan nan 0.92 nan nan nan nan 4.181448311e+01 4.181448311e+01 nan nan 0.94 nan nan nan nan 3.964310423e+01 3.964310423e+01 nan nan 0.96 nan nan nan nan 3.755670515e+01 3.755670515e+01 nan nan 0.98 nan nan nan nan 3.555244022e+01 3.555244022e+01 nan nan 1.00 nan nan nan nan 3.362754410e+01 3.362754410e+01 nan nan 1.02 nan nan nan nan 3.177933042e+01 3.177933042e+01 nan nan 1.04 1.080134861e+02 1.080134861e+02 nan nan 3.000519044e+01 3.000519044e+01 nan nan 1.06 1.019884574e+02 1.019884574e+02 nan nan 2.830259155e+01 2.830259155e+01 nan nan 1.08 9.625371362e+01 9.625371362e+01 nan nan 2.666907576e+01 2.666907576e+01 nan nan 1.10 9.079590774e+01 9.079590774e+01 nan nan 2.510225818e+01 2.510225818e+01 nan nan 1.12 8.560230210e+01 8.560230210e+01 1.839762007e+02 1.839762007e+02 2.359982544e+01 2.359982544e+01 nan nan 1.14 8.066074016e+01 8.066074016e+01 1.745296780e+02 1.745296780e+02 2.215953408e+01 2.215953408e+01 1.739509608e+02 1.739509608e+02 1.16 7.595961976e+01 7.595961976e+01 1.655009000e+02 1.655009000e+02 2.077920894e+01 2.077920894e+01 1.652939625e+02 1.652939625e+02 1.18 7.148786761e+01 7.148786761e+01 1.568727538e+02 1.568727538e+02 1.945674156e+01 1.945674156e+01 1.570055309e+02 1.570055309e+02 1.20 6.723491502e+01 6.723491502e+01 1.486287958e+02 1.486287958e+02 1.819008857e+01 1.819008857e+01 1.490712072e+02 1.490712072e+02 1.22 6.319067468e+01 6.319067468e+01 1.407532259e+02 1.407532259e+02 1.697727005e+01 1.697727005e+01 1.414770723e+02 1.414770723e+02 1.24 5.934551857e+01 5.934551857e+01 1.332308633e+02 1.332308633e+02 1.581636796e+01 1.581636796e+01 1.342097264e+02 1.342097264e+02 1.26 5.569025691e+01 5.569025691e+01 1.260471234e+02 1.260471234e+02 1.470552455e+01 1.470552455e+01 1.272562713e+02 1.272562713e+02 1.28 5.221611806e+01 5.221611806e+01 1.191879942e+02 1.191879942e+02 1.364294075e+01 1.364294075e+01 1.206042916e+02 1.206042916e+02 1.30 4.891472932e+01 4.891472932e+01 1.126400156e+02 1.126400156e+02 1.262687468e+01 1.262687468e+01 1.142418373e+02 1.142418373e+02 1.32 4.577809871e+01 4.577809871e+01 1.063902575e+02 1.063902575e+02 1.165564008e+01 1.165564008e+01 1.081574070e+02 1.081574070e+02 1.34 4.279859756e+01 4.279859756e+01 1.004263003e+02 1.004263003e+02 1.072760481e+01 1.072760481e+01 1.023399320e+02 1.023399320e+02 1.36 3.996894382e+01 3.996894382e+01 9.473621494e+01 9.473621494e+01 9.841189359e+00 9.841189359e+00 9.677875989e+01 9.677875989e+01 1.38 3.728218633e+01 3.728218633e+01 8.930854446e+01 8.930854446e+01 8.994865421e+00 8.994865421e+00 9.146364002e+01 9.146364002e+01 1.40 3.473168959e+01 3.473168959e+01 8.413228583e+01 8.413228583e+01 8.187154437e+00 8.187154437e+00 8.638470866e+01 8.638470866e+01 1.42 3.231111947e+01 3.231111947e+01 7.919687266e+01 7.919687266e+01 7.416626205e+00 7.416626205e+00 8.153247500e+01 8.153247500e+01 1.44 3.001442939e+01 3.001442939e+01 7.449215845e+01 7.449215845e+01 6.681897516e+00 6.681897516e+00 7.689780753e+01 7.689780753e+01 1.46 2.783584723e+01 2.783584723e+01 7.000840053e+01 7.000840053e+01 5.981630810e+00 5.981630810e+00 7.247192099e+01 7.247192099e+01 1.48 2.576986285e+01 2.576986285e+01 6.573624453e+01 6.573624453e+01 5.314532866e+00 5.314532866e+00 6.824636372e+01 6.824636372e+01 1.50 2.381121617e+01 2.381121617e+01 6.166670950e+01 6.166670950e+01 4.679353526e+00 4.679353526e+00 6.421300551e+01 6.421300551e+01 1.52 2.195488575e+01 2.195488575e+01 5.779117358e+01 5.779117358e+01 4.074884445e+00 4.074884445e+00 6.036402582e+01 6.036402582e+01 1.54 2.019607800e+01 2.019607800e+01 5.410136012e+01 5.410136012e+01 3.499957875e+00 3.499957875e+00 5.669190251e+01 5.669190251e+01 1.56 1.853021680e+01 1.853021680e+01 5.058932445e+01 5.058932445e+01 2.953445477e+00 2.953445477e+00 5.318940086e+01 5.318940086e+01 1.58 1.695293365e+01 1.695293365e+01 4.724744103e+01 4.724744103e+01 2.434257165e+00 2.434257165e+00 4.984956308e+01 4.984956308e+01 1.60 1.546005821e+01 1.546005821e+01 4.406839118e+01 4.406839118e+01 1.941339979e+00 1.941339979e+00 4.666569814e+01 4.666569814e+01 1.62 1.404760938e+01 1.404760938e+01 4.104515118e+01 4.104515118e+01 1.473676995e+00 1.473676995e+00 4.363137197e+01 4.363137197e+01 1.64 1.271178665e+01 1.271178665e+01 3.817098087e+01 3.817098087e+01 1.030286249e+00 1.030286249e+00 4.074039802e+01 4.074039802e+01 1.66 1.144896201e+01 1.144896201e+01 3.543941269e+01 3.543941269e+01 6.102197107e-01 6.102197107e-01 3.798682816e+01 3.798682816e+01 1.68 1.025567206e+01 1.025567206e+01 3.284424111e+01 3.284424111e+01 2.125622693e-01 2.125622693e-01 3.536494388e+01 3.536494388e+01 1.70 9.128610636e+00 9.128610636e+00 3.037951240e+01 3.037951240e+01 -1.635692422e-01 -1.635692422e-01 3.286924785e+01 3.286924785e+01 1.72 8.064621663e+00 8.064621663e+00 2.803951494e+01 2.803951494e+01 -5.190269981e-01 -5.190269981e-01 3.049445573e+01 3.049445573e+01 1.74 7.060692391e+00 7.060692391e+00 2.581876972e+01 2.581876972e+01 -8.546331022e-01 -8.546331022e-01 2.823548829e+01 2.823548829e+01 1.76 6.113946921e+00 6.113946921e+00 2.371202134e+01 2.371202134e+01 -1.171180483e+00 -1.171180483e+00 2.608746387e+01 2.608746387e+01 1.78 5.221640036e+00 5.221640036e+00 2.171422923e+01 2.171422923e+01 -1.469433761e+00 -1.469433761e+00 2.404569098e+01 2.404569098e+01 1.80 4.381151304e+00 4.381151304e+00 1.982055930e+01 1.982055930e+01 -1.750130091e+00 -1.750130091e+00 2.210566133e+01 2.210566133e+01 1.82 3.589979459e+00 3.589979459e+00 1.802637587e+01 1.802637587e+01 -2.013979975e+00 -2.013979975e+00 2.026304298e+01 2.026304298e+01 1.84 2.845737033e+00 2.845737033e+00 1.632723388e+01 1.632723388e+01 -2.261668053e+00 -2.261668053e+00 1.851367376e+01 1.851367376e+01 1.86 2.146145233e+00 2.146145233e+00 1.471887144e+01 1.471887144e+01 -2.493853867e+00 -2.493853867e+00 1.685355501e+01 1.685355501e+01 1.88 1.489029049e+00 1.489029049e+00 1.319720262e+01 1.319720262e+01 -2.711172599e+00 -2.711172599e+00 1.527884544e+01 1.527884544e+01 1.90 8.723125931e-01 8.723125931e-01 1.175831055e+01 1.175831055e+01 -2.914235781e+00 -2.914235781e+00 1.378585527e+01 1.378585527e+01 1.92 2.940146396e-01 2.940146396e-01 1.039844079e+01 1.039844079e+01 -3.103631994e+00 -3.103631994e+00 1.237104055e+01 1.237104055e+01 1.94 -2.477556263e-01 -2.477556263e-01 9.113994853e+00 9.113994853e+00 -3.279927523e+00 -3.279927523e+00 1.103099773e+01 1.103099773e+01 1.96 -7.548026687e-01 -7.548026687e-01 7.901524150e+00 7.901524150e+00 -3.443667005e+00 -3.443667005e+00 9.762458366e+00 9.762458366e+00 1.98 -1.228848477e+00 -1.228848477e+00 6.757723997e+00 6.757723997e+00 -3.595374045e+00 -3.595374045e+00 8.562284074e+00 8.562284074e+00 2.00 -1.671536266e+00 -1.671536266e+00 5.679427951e+00 5.679427951e+00 -3.735551813e+00 -3.735551813e+00 7.427461626e+00 7.427461626e+00 2.02 -2.084434011e+00 -2.084434011e+00 4.663602323e+00 4.663602323e+00 -3.864683614e+00 -3.864683614e+00 6.355098243e+00 6.355098243e+00 2.04 -2.469037817e+00 -2.469037817e+00 3.707340919e+00 3.707340919e+00 -3.983233437e+00 -3.983233437e+00 5.342417053e+00 5.342417053e+00 2.06 -2.826775145e+00 -2.826775145e+00 2.807859963e+00 2.807859963e+00 -4.091646484e+00 -4.091646484e+00 4.386752714e+00 4.386752714e+00 2.08 -3.159007885e+00 -3.159007885e+00 1.962493234e+00 1.962493234e+00 -4.190349674e+00 -4.190349674e+00 3.485547201e+00 3.485547201e+00 2.10 -3.467035292e+00 -3.467035292e+00 1.168687375e+00 1.168687375e+00 -4.279752125e+00 -4.279752125e+00 2.636345735e+00 2.636345735e+00 2.12 -3.752096795e+00 -3.752096795e+00 4.239973915e-01 4.239973915e-01 -4.360245612e+00 -4.360245612e+00 1.836792871e+00 1.836792871e+00 2.14 -4.015374670e+00 -4.015374670e+00 -2.739176822e-01 -2.739176822e-01 -4.432205010e+00 -4.432205010e+00 1.084628725e+00 1.084628725e+00 2.16 -4.257996603e+00 -4.257996603e+00 -9.272989480e-01 -9.272989480e-01 -4.495988711e+00 -4.495988711e+00 3.776853327e-01 3.776853327e-01 2.18 -4.481038131e+00 -4.481038131e+00 -1.538291650e+00 -1.538291650e+00 -4.551939016e+00 -4.551939016e+00 -2.861168499e-01 -2.861168499e-01 2.20 -4.685524976e+00 -4.685524976e+00 -2.108949023e+00 -2.108949023e+00 -4.600382520e+00 -4.600382520e+00 -9.087723240e-01 -9.087723240e-01 2.22 -4.872435274e+00 -4.872435274e+00 -2.641235997e+00 -2.641235997e+00 -4.641630459e+00 -4.641630459e+00 -1.492193800e+00 -1.492193800e+00 2.24 -5.042701701e+00 -5.042701701e+00 -3.137032754e+00 -3.137032754e+00 -4.675979055e+00 -4.675979055e+00 -2.038215332e+00 -2.038215332e+00 2.26 -5.197213514e+00 -5.197213514e+00 -3.598138151e+00 -3.598138151e+00 -4.703709835e+00 -4.703709835e+00 -2.548595334e+00 -2.548595334e+00 2.28 -5.336818485e+00 -5.336818485e+00 -4.026273008e+00 -4.026273008e+00 -4.725089935e+00 -4.725089935e+00 -3.025019491e+00 -3.025019491e+00 2.30 -5.462324763e+00 -5.462324763e+00 -4.423083267e+00 -4.423083267e+00 -4.740372394e+00 -4.740372394e+00 -3.469103557e+00 -3.469103557e+00 2.32 -5.574502642e+00 -5.574502642e+00 -4.790143035e+00 -4.790143035e+00 -4.749796433e+00 -4.749796433e+00 -3.882396058e+00 -3.882396058e+00 2.34 -5.674086260e+00 -5.674086260e+00 -5.128957502e+00 -5.128957502e+00 -4.753587734e+00 -4.753587734e+00 -4.266380884e+00 -4.266380884e+00 2.36 -5.761775214e+00 -5.761775214e+00 -5.440965747e+00 -5.440965747e+00 -4.751958713e+00 -4.751958713e+00 -4.622479801e+00 -4.622479801e+00 2.38 -5.838236105e+00 -5.838236105e+00 -5.727543439e+00 -5.727543439e+00 -4.745108800e+00 -4.745108800e+00 -4.952054852e+00 -4.952054852e+00 2.40 -5.904104018e+00 -5.904104018e+00 -5.990005425e+00 -5.990005425e+00 -4.733224737e+00 -4.733224737e+00 -5.256410690e+00 -5.256410690e+00 2.42 -5.959983931e+00 -5.959983931e+00 -6.229608223e+00 -6.229608223e+00 -4.716480895e+00 -4.716480895e+00 -5.536796804e+00 -5.536796804e+00 2.44 -6.006452065e+00 -6.006452065e+00 -6.447552417e+00 -6.447552417e+00 -4.695039640e+00 -4.695039640e+00 -5.794409679e+00 -5.794409679e+00 2.46 -6.044057174e+00 -6.044057174e+00 -6.644984956e+00 -6.644984956e+00 -4.669051746e+00 -4.669051746e+00 -6.030394867e+00 -6.030394867e+00 2.48 -6.073321774e+00 -6.073321774e+00 -6.823001362e+00 -6.823001362e+00 -4.638656897e+00 -4.638656897e+00 -6.245848985e+00 -6.245848985e+00 2.50 -6.094743319e+00 -6.094743319e+00 -6.982647858e+00 -6.982647858e+00 -4.603984285e+00 -4.603984285e+00 -6.441821636e+00 -6.441821636e+00 2.52 -6.108795330e+00 -6.108795330e+00 -7.124923403e+00 -7.124923403e+00 -4.565153358e+00 -4.565153358e+00 -6.619317262e+00 -6.619317262e+00 2.54 -6.115928467e+00 -6.115928467e+00 -7.250781653e+00 -7.250781653e+00 -4.522274734e+00 -4.522274734e+00 -6.779296923e+00 -6.779296923e+00 2.56 -6.116571554e+00 -6.116571554e+00 -7.361132843e+00 -7.361132843e+00 -4.475451342e+00 -4.475451342e+00 -6.922680017e+00 -6.922680017e+00 2.58 -6.111132566e+00 -6.111132566e+00 -7.456845598e+00 -7.456845598e+00 -4.424779841e+00 -4.424779841e+00 -7.050345928e+00 -7.050345928e+00 2.60 -6.099999562e+00 -6.099999562e+00 -7.538748663e+00 -7.538748663e+00 -4.370352371e+00 -4.370352371e+00 -7.163135617e+00 -7.163135617e+00 2.62 -6.083541586e+00 -6.083541586e+00 -7.607632580e+00 -7.607632580e+00 -4.312258759e+00 -4.312258759e+00 -7.261853153e+00 -7.261853153e+00 2.64 -6.062109520e+00 -6.062109520e+00 -7.664251280e+00 -7.664251280e+00 -4.250589032e+00 -4.250589032e+00 -7.347267187e+00 -7.347267187e+00 2.66 -6.036036908e+00 -6.036036908e+00 -7.709323628e+00 -7.709323628e+00 -4.185436658e+00 -4.185436658e+00 -7.420112366e+00 -7.420112366e+00 2.68 -6.005640736e+00 -6.005640736e+00 -7.743534900e+00 -7.743534900e+00 -4.116902260e+00 -4.116902260e+00 -7.481090702e+00 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