# 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 = Ta2V # 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 C1--CaF2--fluori 0.50 nan 0.52 nan 0.54 nan 0.56 nan 0.58 nan 0.60 nan 0.62 nan 0.64 nan 0.66 nan 0.68 nan 0.70 nan 0.72 nan 0.74 nan 0.76 nan 0.78 nan 0.80 nan 0.82 nan 0.84 nan 0.86 nan 0.88 nan 0.90 nan 0.92 nan 0.94 nan 0.96 nan 0.98 nan 1.00 nan 1.02 nan 1.04 1.547611474e+02 1.06 1.466310914e+02 1.08 1.388677803e+02 1.10 1.314558547e+02 1.12 1.243805727e+02 1.14 1.176277853e+02 1.16 1.111839130e+02 1.18 1.050359236e+02 1.20 9.917131048e+01 1.22 9.357807195e+01 1.24 8.824469140e+01 1.26 8.316011815e+01 1.28 7.831374908e+01 1.30 7.369541100e+01 1.32 6.929534368e+01 1.34 6.510418356e+01 1.36 6.111294807e+01 1.38 5.731302063e+01 1.40 5.369613615e+01 1.42 5.025436714e+01 1.44 4.698011037e+01 1.46 4.386607401e+01 1.48 4.090526536e+01 1.50 3.809097892e+01 1.52 3.541678505e+01 1.54 3.287651905e+01 1.56 3.046427057e+01 1.58 2.817437357e+01 1.60 2.600139659e+01 1.62 2.394013340e+01 1.64 2.198559408e+01 1.66 2.013299633e+01 1.68 1.837775726e+01 1.70 1.671548541e+01 1.72 1.514197308e+01 1.74 1.365318903e+01 1.76 1.224527137e+01 1.78 1.091452083e+01 1.80 9.657394207e+00 1.82 8.470498127e+00 1.84 7.350583016e+00 1.86 6.294537323e+00 1.88 5.299381979e+00 1.90 4.362265051e+00 1.92 3.480456631e+00 1.94 2.651343906e+00 1.96 1.872426434e+00 1.98 1.141311605e+00 2.00 4.557102808e-01 2.02 -1.865673983e-01 2.04 -7.876160276e-01 2.06 -1.349438807e+00 2.08 -1.873951245e+00 2.10 -2.362984721e+00 2.12 -2.818289905e+00 2.14 -3.241540037e+00 2.16 -3.634334078e+00 2.18 -3.998199736e+00 2.20 -4.334596361e+00 2.22 -4.644917737e+00 2.24 -4.930494745e+00 2.26 -5.192597932e+00 2.28 -5.432439964e+00 2.30 -5.651177987e+00 2.32 -5.849915879e+00 2.34 -6.029706424e+00 2.36 -6.191553379e+00 2.38 -6.336413470e+00 2.40 -6.465198286e+00 2.42 -6.578776111e+00 2.44 -6.677973663e+00 2.46 -6.763577763e+00 2.48 -6.836336930e+00 2.50 -6.896962908e+00 2.52 -6.946132121e+00 2.54 -6.984487063e+00 2.56 -7.012637625e+00 2.58 -7.031162359e+00 2.60 -7.040609687e+00 2.62 -7.041499048e+00 2.64 -7.034321988e+00 2.66 -7.019543209e+00 2.68 -6.997601551e+00 2.70 -6.968910946e+00 2.72 -6.933861308e+00 2.74 -6.892819403e+00 2.76 -6.846129663e+00 2.78 -6.794114986e+00 2.80 -6.737077502e+00 2.82 -6.675299321e+00 2.84 -6.609043279e+00 2.86 -6.538553680e+00 2.88 -6.464057057e+00 2.90 -6.385762968e+00 2.92 -6.303864838e+00 2.94 -6.218540881e+00 2.96 -6.129948540e+00 2.98 -6.037638075e+00 3.00 -5.940476357e+00 3.02 -5.842420216e+00 3.04 -5.741617940e+00 3.06 -5.638185912e+00 3.08 -5.532237655e+00 3.10 -5.423854708e+00 3.12 -5.312730337e+00 3.14 -5.199403926e+00 3.16 -5.084540771e+00 3.18 -4.967812005e+00 3.20 -4.849398123e+00 3.22 -4.729508908e+00 3.24 -4.608389141e+00 3.26 -4.486323869e+00 3.28 -4.363642760e+00 3.30 -4.240722928e+00 3.32 -4.117989579e+00 3.34 -3.995913771e+00 3.36 -3.875006680e+00 3.38 -3.755809895e+00 3.40 -3.638881609e+00 3.42 -3.524778960e+00 3.44 -3.414037279e+00 3.46 -3.307147529e+00 3.48 -3.204533679e+00 3.50 -3.106532046e+00 3.52 -3.013374665e+00 3.54 -2.925178542e+00 3.56 -2.841942072e+00 3.58 -2.763549161e+00 3.60 -2.689780748e+00 3.62 -2.620332581e+00 3.64 -2.554837448e+00 3.66 -2.492889659e+00 3.68 -2.434069483e+00 3.70 -2.377965429e+00 3.72 -2.324192710e+00 3.74 -2.272406806e+00 3.76 -2.222311718e+00 3.78 -2.173663092e+00 3.80 -2.126266963e+00 3.82 -2.079975146e+00 3.84 -2.034678522e+00 3.86 -1.990299394e+00 3.88 -1.946783920e+00 3.90 -1.904095344e+00 3.92 -1.862208440e+00 3.94 -1.821105281e+00 3.96 -1.780772263e+00 3.98 -1.741198150e+00 4.00 -1.702372891e+00 4.02 -1.664286953e+00 4.04 -1.626930984e+00 4.06 -1.590295652e+00 4.08 -1.554371586e+00 4.10 -1.519149354e+00 4.12 -1.484619466e+00 4.14 -1.450772380e+00 4.16 -1.417598512e+00 4.18 -1.385088247e+00 4.20 -1.353231947e+00 4.22 -1.322019958e+00 4.24 -1.291442625e+00 4.26 -1.261490294e+00 4.28 -1.232153322e+00 4.30 -1.203422084e+00 4.32 -1.175286983e+00 4.34 -1.147738449e+00 4.36 -1.120766956e+00 4.38 -1.094363016e+00 4.40 -1.068517195e+00 4.42 -1.043220109e+00 4.44 -1.018462438e+00 4.46 -9.942349229e-01 4.48 -9.705283722e-01 4.50 -9.473336675e-01 4.52 -9.246417658e-01 4.54 -9.024437029e-01 4.56 -8.807305968e-01 4.58 -8.594936505e-01 4.60 -8.387241548e-01 4.62 -8.184134907e-01 4.64 -7.985531318e-01 4.66 -7.791346461e-01 4.68 -7.601496982e-01 4.70 -7.415900506e-01 4.72 -7.234475656e-01 4.74 -7.057142063e-01 4.76 -6.883820384e-01 4.78 -6.714432303e-01 4.80 -6.548900549e-01 4.82 -6.387148897e-01 4.84 -6.229102180e-01 4.86 -6.074686289e-01 4.88 -5.923828180e-01 4.90 -5.776455877e-01 4.92 -5.632498469e-01 4.94 -5.491886120e-01 4.96 -5.354550059e-01 4.98 -5.220422583e-01 5.00 -5.089437059e-01 5.02 -4.961527914e-01 5.04 -4.836630635e-01 5.06 -4.714681767e-01 5.08 -4.595618905e-01 5.10 -4.479380687e-01 5.12 -4.365770937e-01 5.14 -4.245820290e-01 5.16 -4.083109317e-01 5.18 -3.848483625e-01 5.20 -3.668156601e-01 5.22 -3.578986232e-01 5.24 -3.491802593e-01 5.26 -3.406568070e-01 5.28 -3.323245504e-01 5.30 -3.241798198e-01 5.32 -3.162189919e-01 5.34 -3.084384904e-01 5.36 -3.008347866e-01 5.38 -2.934043994e-01 5.40 -2.861438958e-01 5.42 -2.790498909e-01 5.44 -2.721190481e-01 5.46 -2.653480796e-01 5.48 -2.587337459e-01 5.50 -2.522728560e-01 5.52 -2.459622676e-01 5.54 -2.397988871e-01 5.56 -2.337796689e-01 5.58 -2.279016160e-01 5.60 -2.221617793e-01 5.62 -2.165572579e-01 5.64 -2.110851985e-01 5.66 -2.057427951e-01 5.68 -2.005272891e-01 5.70 -1.954359688e-01 5.72 -1.904661690e-01 5.74 -1.856152708e-01 5.76 -1.808807011e-01 5.78 -1.762599323e-01 5.80 -1.717504821e-01 5.82 -1.673499125e-01 5.84 -1.630558302e-01 5.86 -1.588658855e-01 5.88 -1.547777720e-01 5.90 -1.507892263e-01 5.92 -1.464442103e-01 5.94 -1.361063585e-01 5.96 -1.065906766e-01 5.98 -4.899473448e-02 6.00 -1.171135753e-23