# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Maisel-S-B-Ko-W-S-Zhang-J-L-et-al--V-Ni-Ti # implementation = 2017--Maisel-S-B--V-Ni-Ti--LAMMPS--ipr1 # composition = Ni2Ti # 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 2022-05-24 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 1.753596216e+02 0.92 1.644470230e+02 0.94 1.541709653e+02 0.96 1.444950061e+02 0.98 1.353847789e+02 1.00 1.268078750e+02 1.02 1.187337322e+02 1.04 1.111335299e+02 1.06 1.039800897e+02 1.08 9.724778225e+01 1.10 9.091243884e+01 1.12 8.495126845e+01 1.14 7.934277927e+01 1.16 7.406670475e+01 1.18 6.910393380e+01 1.20 6.443644510e+01 1.22 6.004724498e+01 1.24 5.592030898e+01 1.26 5.204052661e+01 1.28 4.839364940e+01 1.30 4.496624172e+01 1.32 4.174563459e+01 1.34 3.871988199e+01 1.36 3.587771971e+01 1.38 3.320852654e+01 1.40 3.070228765e+01 1.42 2.834956008e+01 1.44 2.614144017e+01 1.46 2.406953287e+01 1.48 2.212592279e+01 1.50 2.030314685e+01 1.52 1.859416860e+01 1.54 1.699235385e+01 1.56 1.549144783e+01 1.58 1.408555358e+01 1.60 1.276911154e+01 1.62 1.153688039e+01 1.64 1.038391889e+01 1.66 9.305568809e+00 1.68 8.297438835e+00 1.70 7.355389341e+00 1.72 6.475518064e+00 1.74 5.654146602e+00 1.76 4.887807651e+00 1.78 4.173232989e+00 1.80 3.507342139e+00 1.82 2.887231671e+00 1.84 2.310165121e+00 1.86 1.773563483e+00 1.88 1.274996231e+00 1.90 8.121728661e-01 1.92 3.829349362e-01 1.94 -1.475149114e-02 1.96 -3.828029203e-01 1.98 -7.230251240e-01 2.00 -1.037119457e+00 2.02 -1.326688806e+00 2.04 -1.593243206e+00 2.06 -1.838205137e+00 2.08 -2.062914513e+00 2.10 -2.268633402e+00 2.12 -2.456550460e+00 2.14 -2.627711137e+00 2.16 -2.782515740e+00 2.18 -2.923478392e+00 2.20 -3.050889382e+00 2.22 -3.165469771e+00 2.24 -3.268048320e+00 2.26 -3.359405144e+00 2.28 -3.440274498e+00 2.30 -3.511347395e+00 2.32 -3.573274082e+00 2.34 -3.626666372e+00 2.36 -3.672099845e+00 2.38 -3.710115921e+00 2.40 -3.741223823e+00 2.42 -3.765902419e+00 2.44 -3.784601963e+00 2.46 -3.797745743e+00 2.48 -3.805731623e+00 2.50 -3.808933510e+00 2.52 -3.807702728e+00 2.54 -3.802369322e+00 2.56 -3.793243280e+00 2.58 -3.780615693e+00 2.60 -3.764759843e+00 2.62 -3.745932231e+00 2.64 -3.724373550e+00 2.66 -3.700309598e+00 2.68 -3.673952138e+00 2.70 -3.645499720e+00 2.72 -3.615138440e+00 2.74 -3.583042665e+00 2.76 -3.549375723e+00 2.78 -3.514290536e+00 2.80 -3.477930234e+00 2.82 -3.440428728e+00 2.84 -3.401911243e+00 2.86 -3.362494835e+00 2.88 -3.322288866e+00 2.90 -3.281395457e+00 2.92 -3.239909918e+00 2.94 -3.197921146e+00 2.96 -3.155512009e+00 2.98 -3.112759698e+00 3.00 -3.069736071e+00 3.02 -3.025907336e+00 3.04 -2.974169948e+00 3.06 -2.912412910e+00 3.08 -2.870122770e+00 3.10 -2.828170892e+00 3.12 -2.786219831e+00 3.14 -2.744314041e+00 3.16 -2.702494701e+00 3.18 -2.660799912e+00 3.20 -2.619264876e+00 3.22 -2.577922076e+00 3.24 -2.536801434e+00 3.26 -2.495930473e+00 3.28 -2.455334455e+00 3.30 -2.415036527e+00 3.32 -2.375057842e+00 3.34 -2.335417690e+00 3.36 -2.296133608e+00 3.38 -2.257221488e+00 3.40 -2.218695687e+00 3.42 -2.180569115e+00 3.44 -2.142853331e+00 3.46 -2.105558628e+00 3.48 -2.068694115e+00 3.50 -2.032267791e+00 3.52 -1.996286621e+00 3.54 -1.960756600e+00 3.56 -1.925682816e+00 3.58 -1.891069517e+00 3.60 -1.856920159e+00 3.62 -1.823237467e+00 3.64 -1.790023480e+00 3.66 -1.757279599e+00 3.68 -1.725006637e+00 3.70 -1.693204853e+00 3.72 -1.661873996e+00 3.74 -1.631013342e+00 3.76 -1.600621730e+00 3.78 -1.570697589e+00 3.80 -1.541238977e+00 3.82 -1.512243605e+00 3.84 -1.483708865e+00 3.86 -1.455631856e+00 3.88 -1.428009409e+00 3.90 -1.400838108e+00 3.92 -1.374114314e+00 3.94 -1.347834181e+00 3.96 -1.321993678e+00 3.98 -1.296588604e+00 4.00 -1.271614609e+00 4.02 -1.247067203e+00 4.04 -1.222941774e+00 4.06 -1.199233604e+00 4.08 -1.175937876e+00 4.10 -1.153049691e+00 4.12 -1.130564075e+00 4.14 -1.108475992e+00 4.16 -1.086780354e+00 4.18 -1.065472027e+00 4.20 -1.044545844e+00 4.22 -1.023996608e+00 4.24 -1.003819102e+00 4.26 -9.841331868e-01 4.28 -9.674929013e-01 4.30 -9.602236010e-01 4.32 -9.606388945e-01 4.34 -9.473499421e-01 4.36 -9.296537881e-01 4.38 -9.122582013e-01 4.40 -8.951592891e-01 4.42 -8.783531466e-01 4.44 -8.618358620e-01 4.46 -8.456035202e-01 4.48 -8.296522070e-01 4.50 -8.139780125e-01 4.52 -7.985770348e-01 4.54 -7.834453828e-01 4.56 -7.685791792e-01 4.58 -7.539745634e-01 4.60 -7.396276936e-01 4.62 -7.255347494e-01 4.64 -7.116919336e-01 4.66 -6.980954743e-01 4.68 -6.847416269e-01 4.70 -6.716266752e-01 4.72 -6.587469334e-01 4.74 -6.460987469e-01 4.76 -6.336784941e-01 4.78 -6.214825870e-01 4.80 -6.095074725e-01 4.82 -5.977496333e-01 4.84 -5.862055883e-01 4.86 -5.748718939e-01 4.88 -5.637451441e-01 4.90 -5.528219713e-01 4.92 -5.409841702e-01 4.94 -5.140869545e-01 4.96 -4.342937091e-01 4.98 -2.458426682e-01 5.00 -1.732984561e-22 5.02 0.000000000e+00 5.04 0.000000000e+00 5.06 0.000000000e+00 5.08 0.000000000e+00 5.10 0.000000000e+00 5.12 0.000000000e+00 5.14 0.000000000e+00 5.16 0.000000000e+00 5.18 0.000000000e+00 5.20 0.000000000e+00 5.22 0.000000000e+00 5.24 0.000000000e+00 5.26 0.000000000e+00 5.28 0.000000000e+00 5.30 0.000000000e+00 5.32 0.000000000e+00 5.34 0.000000000e+00 5.36 0.000000000e+00 5.38 0.000000000e+00 5.40 0.000000000e+00 5.42 0.000000000e+00 5.44 0.000000000e+00 5.46 0.000000000e+00 5.48 0.000000000e+00 5.50 0.000000000e+00 5.52 0.000000000e+00 5.54 0.000000000e+00 5.56 0.000000000e+00 5.58 0.000000000e+00 5.60 0.000000000e+00 5.62 0.000000000e+00 5.64 0.000000000e+00 5.66 0.000000000e+00 5.68 0.000000000e+00 5.70 0.000000000e+00 5.72 0.000000000e+00 5.74 0.000000000e+00 5.76 0.000000000e+00 5.78 0.000000000e+00 5.80 0.000000000e+00 5.82 0.000000000e+00 5.84 0.000000000e+00 5.86 0.000000000e+00 5.88 0.000000000e+00 5.90 0.000000000e+00 5.92 0.000000000e+00 5.94 0.000000000e+00 5.96 0.000000000e+00 5.98 0.000000000e+00 6.00 0.000000000e+00