# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 1995--Angelo-J-E-Moody-N-R-Baskes-M-I--Ni-Al-H # implementation = 1995--Angelo-J-E--Ni-Al-H--LAMMPS--ipr1 # composition = HNi2 # 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 1.661086425e+02 0.90 1.525884146e+02 0.92 1.402383447e+02 0.94 1.289435887e+02 0.96 1.185734260e+02 0.98 1.090241783e+02 1.00 1.002419647e+02 1.02 9.217685507e+01 1.04 8.477851605e+01 1.06 7.799118503e+01 1.08 7.172720159e+01 1.10 6.592354588e+01 1.12 6.056195261e+01 1.14 5.561069259e+01 1.16 5.102244841e+01 1.18 4.675113430e+01 1.20 4.277002658e+01 1.22 3.905500237e+01 1.24 3.558365736e+01 1.26 3.233188817e+01 1.28 2.927312056e+01 1.30 2.639262152e+01 1.32 2.368222952e+01 1.34 2.113080980e+01 1.36 1.873808953e+01 1.38 1.650479487e+01 1.40 1.440985746e+01 1.42 1.243638865e+01 1.44 1.061173737e+01 1.46 8.970172130e+00 1.48 7.498302701e+00 1.50 6.182157281e+00 1.52 5.008656960e+00 1.54 3.965325997e+00 1.56 3.039313629e+00 1.58 2.216403021e+00 1.60 1.483303019e+00 1.62 8.309044858e-01 1.64 2.513473947e-01 1.66 -2.636036125e-01 1.68 -7.211680431e-01 1.70 -1.125701820e+00 1.72 -1.482025586e+00 1.74 -1.795449285e+00 1.76 -2.071115362e+00 1.78 -2.313870710e+00 1.80 -2.527859183e+00 1.82 -2.715562874e+00 1.84 -2.877224895e+00 1.86 -3.013279832e+00 1.88 -3.127289434e+00 1.90 -3.223111234e+00 1.92 -3.303063322e+00 1.94 -3.368876437e+00 1.96 -3.422111384e+00 1.98 -3.464154361e+00 2.00 -3.496136488e+00 2.02 -3.518822774e+00 2.04 -3.532347732e+00 2.06 -3.536122504e+00 2.08 -3.529237593e+00 2.10 -3.510822465e+00 2.12 -3.480168792e+00 2.14 -3.438043169e+00 2.16 -3.388257483e+00 2.18 -3.334732384e+00 2.20 -3.278649760e+00 2.22 -3.220622865e+00 2.24 -3.161254945e+00 2.26 -3.101156773e+00 2.28 -3.040928824e+00 2.30 -2.981119184e+00 2.32 -2.922147358e+00 2.34 -2.864144095e+00 2.36 -2.806806857e+00 2.38 -2.749500507e+00 2.40 -2.691802296e+00 2.42 -2.633699856e+00 2.44 -2.575267398e+00 2.46 -2.516584558e+00 2.48 -2.457726546e+00 2.50 -2.398722899e+00 2.52 -2.339565459e+00 2.54 -2.280345556e+00 2.56 -2.221427755e+00 2.58 -2.163520262e+00 2.60 -2.107346134e+00 2.62 -2.053186411e+00 2.64 -2.001046677e+00 2.66 -1.950881245e+00 2.68 -1.902623051e+00 2.70 -1.856221992e+00 2.72 -1.811695638e+00 2.74 -1.769161835e+00 2.76 -1.728822836e+00 2.78 -1.690914674e+00 2.80 -1.655665062e+00 2.82 -1.623249807e+00 2.84 -1.593722927e+00 2.86 -1.566917639e+00 2.88 -1.542352286e+00 2.90 -1.519254752e+00 2.92 -1.496859680e+00 2.94 -1.474802592e+00 2.96 -1.453024480e+00 2.98 -1.431512841e+00 3.00 -1.410255663e+00 3.02 -1.389240148e+00 3.04 -1.368453067e+00 3.06 -1.347880813e+00 3.08 -1.327509487e+00 3.10 -1.307324972e+00 3.12 -1.287313009e+00 3.14 -1.267459269e+00 3.16 -1.247749444e+00 3.18 -1.228169252e+00 3.20 -1.208704453e+00 3.22 -1.189341130e+00 3.24 -1.170065581e+00 3.26 -1.150864284e+00 3.28 -1.131724038e+00 3.30 -1.112632122e+00 3.32 -1.093575953e+00 3.34 -1.074543347e+00 3.36 -1.055523058e+00 3.38 -1.036504374e+00 3.40 -1.017476439e+00 3.42 -9.984290646e-01 3.44 -9.793527339e-01 3.46 -9.602390582e-01 3.48 -9.410791193e-01 3.50 -9.218660507e-01 3.52 -9.025916226e-01 3.54 -8.832502870e-01 3.56 -8.638369137e-01 3.58 -8.443435195e-01 3.60 -8.247699324e-01 3.62 -8.051087678e-01 3.64 -7.853518159e-01 3.66 -7.655117137e-01 3.68 -7.454321976e-01 3.70 -7.248955088e-01 3.72 -7.045696472e-01 3.74 -6.850121389e-01 3.76 -6.668365711e-01 3.78 -6.491173783e-01 3.80 -6.298993857e-01 3.82 -6.079192534e-01 3.84 -5.825352637e-01 3.86 -5.537681016e-01 3.88 -5.231874647e-01 3.90 -4.924210732e-01 3.92 -4.626030234e-01 3.94 -4.344615113e-01 3.96 -4.084017043e-01 3.98 -3.845825638e-01 4.00 -3.629834679e-01 4.02 -3.434554412e-01 4.04 -3.257535661e-01 4.06 -3.095520810e-01 4.08 -2.944580482e-01 4.10 -2.800529423e-01 4.12 -2.659826635e-01 4.14 -2.520542318e-01 4.16 -2.382259806e-01 4.18 -2.245120297e-01 4.20 -2.109317319e-01 4.22 -1.975051068e-01 4.24 -1.842545163e-01 4.26 -1.712016479e-01 4.28 -1.583704917e-01 4.30 -1.457882690e-01 4.32 -1.334793046e-01 4.34 -1.214729003e-01 4.36 -1.098053684e-01 4.38 -9.851694245e-02 4.40 -8.765499945e-02 4.42 -7.723504333e-02 4.44 -6.727781633e-02 4.46 -5.781687436e-02 4.48 -4.887928684e-02 4.50 -4.048319544e-02 4.52 -3.275906727e-02 4.54 -2.581198162e-02 4.56 -1.971201980e-02 4.58 -1.449819021e-02 4.60 -1.018106822e-02 4.62 -6.743862383e-03 4.64 -4.141766588e-03 4.66 -2.300003178e-03 4.68 -1.112014511e-03 4.70 -4.410255899e-04 4.72 -1.299136117e-04 4.74 -2.377213235e-05 4.76 -1.890164013e-06 4.78 -2.815843193e-08 4.80 -2.044700002e-11 4.82 -7.894029767e-16 4.84 -9.031333258e-37 4.86 0.000000000e+00 4.88 0.000000000e+00 4.90 0.000000000e+00 4.92 0.000000000e+00 4.94 0.000000000e+00 4.96 0.000000000e+00 4.98 0.000000000e+00 5.00 0.000000000e+00 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