# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Huang-X-Liu-L-Duan-X-et-al--Hf-Nb-Ta-Ti-Zr # implementation = 2021--Huang-X--Hf-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = Nb2Ti # 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 3.351093319e+02 0.92 3.170954153e+02 0.94 2.999715384e+02 0.96 2.836956885e+02 0.98 2.682277750e+02 1.00 2.535295437e+02 1.02 2.395644946e+02 1.04 2.262978037e+02 1.06 2.136962476e+02 1.08 2.017281320e+02 1.10 1.903632232e+02 1.12 1.795726824e+02 1.14 1.693290031e+02 1.16 1.596059509e+02 1.18 1.503785065e+02 1.20 1.416228110e+02 1.22 1.333161132e+02 1.24 1.254367196e+02 1.26 1.179639470e+02 1.28 1.108780761e+02 1.30 1.041603083e+02 1.32 9.779272393e+01 1.34 9.175824192e+01 1.36 8.604058209e+01 1.38 8.062422847e+01 1.40 7.549439452e+01 1.42 7.063698990e+01 1.44 6.603858859e+01 1.46 6.168639853e+01 1.48 5.756823264e+01 1.50 5.367248104e+01 1.52 4.998808457e+01 1.54 4.650450951e+01 1.56 4.321172336e+01 1.58 4.010017180e+01 1.60 3.716075661e+01 1.62 3.438481462e+01 1.64 3.176409760e+01 1.66 2.929075302e+01 1.68 2.695730577e+01 1.70 2.475664057e+01 1.72 2.268198531e+01 1.74 2.072689505e+01 1.76 1.888523676e+01 1.78 1.715117481e+01 1.80 1.551915706e+01 1.82 1.398390154e+01 1.84 1.254038390e+01 1.86 1.118382521e+01 1.88 9.909680523e+00 1.90 8.713627791e+00 1.92 7.591557416e+00 1.94 6.539562191e+00 1.96 5.553927752e+00 1.98 4.631123448e+00 2.00 3.767793620e+00 2.02 2.960749315e+00 2.04 2.206960340e+00 2.06 1.503547706e+00 2.08 8.477764262e-01 2.10 2.370486188e-01 2.12 -3.311030410e-01 2.14 -8.590215822e-01 2.16 -1.348931712e+00 2.18 -1.802945498e+00 2.20 -2.223067797e+00 2.22 -2.611201437e+00 2.24 -2.969152134e+00 2.26 -3.298633212e+00 2.28 -3.601270076e+00 2.30 -3.878604483e+00 2.32 -4.132098625e+00 2.34 -4.363139004e+00 2.36 -4.573040129e+00 2.38 -4.763048050e+00 2.40 -4.934343712e+00 2.42 -5.088046152e+00 2.44 -5.225215560e+00 2.46 -5.346856110e+00 2.48 -5.453915294e+00 2.50 -5.547292262e+00 2.52 -5.627855935e+00 2.54 -5.696401488e+00 2.56 -5.753692368e+00 2.58 -5.800450827e+00 2.60 -5.837359986e+00 2.62 -5.865065798e+00 2.64 -5.884178922e+00 2.66 -5.895276503e+00 2.68 -5.898903866e+00 2.70 -5.895576131e+00 2.72 -5.885779748e+00 2.74 -5.869973956e+00 2.76 -5.848592176e+00 2.78 -5.822043332e+00 2.80 -5.790713112e+00 2.82 -5.754965149e+00 2.84 -5.715158019e+00 2.86 -5.671697485e+00 2.88 -5.624978330e+00 2.90 -5.575364781e+00 2.92 -5.523192524e+00 2.94 -5.468770599e+00 2.96 -5.412383179e+00 2.98 -5.354291243e+00 3.00 -5.294734155e+00 3.02 -5.233929827e+00 3.04 -5.172062791e+00 3.06 -5.109311069e+00 3.08 -5.045905718e+00 3.10 -4.981957297e+00 3.12 -4.917602739e+00 3.14 -4.852966839e+00 3.16 -4.788162368e+00 3.18 -4.723290966e+00 3.20 -4.658443977e+00 3.22 -4.593703228e+00 3.24 -4.529141761e+00 3.26 -4.464824519e+00 3.28 -4.400808983e+00 3.30 -4.337145775e+00 3.32 -4.273879211e+00 3.34 -4.211047832e+00 3.36 -4.148684882e+00 3.38 -4.086818774e+00 3.40 -4.025473505e+00 3.42 -3.964669059e+00 3.44 -3.904421774e+00 3.46 -3.844744687e+00 3.48 -3.785647851e+00 3.50 -3.727138638e+00 3.52 -3.669222015e+00 3.54 -3.611900800e+00 3.56 -3.555175905e+00 3.58 -3.499046557e+00 3.60 -3.443510506e+00 3.62 -3.388564219e+00 3.64 -3.334203054e+00 3.66 -3.280421431e+00 3.68 -3.227212984e+00 3.70 -3.174570700e+00 3.72 -3.122487055e+00 3.74 -3.070954138e+00 3.76 -3.019963757e+00 3.78 -2.969507552e+00 3.80 -2.919577086e+00 3.82 -2.870163937e+00 3.84 -2.821259782e+00 3.86 -2.772856470e+00 3.88 -2.724946094e+00 3.90 -2.677521053e+00 3.92 -2.630574116e+00 3.94 -2.584098470e+00 3.96 -2.538087773e+00 3.98 -2.492536193e+00 4.00 -2.447438454e+00 4.02 -2.402789867e+00 4.04 -2.358586358e+00 4.06 -2.314824502e+00 4.08 -2.271501535e+00 4.10 -2.228615381e+00 4.12 -2.186164656e+00 4.14 -2.144148685e+00 4.16 -2.102567500e+00 4.18 -2.061421842e+00 4.20 -2.020713157e+00 4.22 -1.980443581e+00 4.24 -1.940615933e+00 4.26 -1.900482882e+00 4.28 -1.844976737e+00 4.30 -1.733831887e+00 4.32 -1.558954821e+00 4.34 -1.487471089e+00 4.36 -1.458014339e+00 4.38 -1.428926533e+00 4.40 -1.400213817e+00 4.42 -1.371882437e+00 4.44 -1.343938672e+00 4.46 -1.316388787e+00 4.48 -1.289238966e+00 4.50 -1.262495253e+00 4.52 -1.236163496e+00 4.54 -1.210249283e+00 4.56 -1.184757885e+00 4.58 -1.159694201e+00 4.60 -1.135062700e+00 4.62 -1.110867369e+00 4.64 -1.087111667e+00 4.66 -1.063798473e+00 4.68 -1.040930052e+00 4.70 -1.018508012e+00 4.72 -9.965332750e-01 4.74 -9.750060528e-01 4.76 -9.539258231e-01 4.78 -9.332913175e-01 4.80 -9.131005130e-01 4.82 -8.933506309e-01 4.84 -8.740381420e-01 4.86 -8.551587779e-01 4.88 -8.367075494e-01 4.90 -8.186787701e-01 4.92 -7.985990797e-01 4.94 -7.456136671e-01 4.96 -5.866405161e-01 4.98 -2.707432886e-01 5.00 -3.342591447e-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