# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Chen-Y-Fang-J-Liao-X-et-al--W-Ta-He # implementation = 2021--Chen-Y--W-Ta-He--LAMMPS--ipr1 # composition = He2Ta # 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 2022-12-14 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 2.843859952e+02 0.90 2.516600404e+02 0.92 2.227009533e+02 0.94 1.969625787e+02 0.96 1.741656650e+02 0.98 1.540576830e+02 1.00 1.362855112e+02 1.02 1.205631254e+02 1.04 1.066839923e+02 1.06 9.441474740e+01 1.08 8.363944408e+01 1.10 7.417285380e+01 1.12 6.583513650e+01 1.14 5.846497979e+01 1.16 5.193441515e+01 1.18 4.614880677e+01 1.20 4.102253642e+01 1.22 3.646858676e+01 1.24 3.253094012e+01 1.26 2.900767963e+01 1.28 2.582037971e+01 1.30 2.294006769e+01 1.32 2.051655114e+01 1.34 1.834301186e+01 1.36 1.640003040e+01 1.38 1.466839797e+01 1.40 1.312912182e+01 1.42 1.176249976e+01 1.44 1.054959902e+01 1.46 9.474076142e+00 1.48 8.520360009e+00 1.50 7.674800493e+00 1.52 6.926889955e+00 1.54 6.265934509e+00 1.56 5.674572531e+00 1.58 5.129684942e+00 1.60 4.608453679e+00 1.62 4.101921166e+00 1.64 3.622191616e+00 1.66 3.184873112e+00 1.68 2.795978703e+00 1.70 2.446424171e+00 1.72 2.125293822e+00 1.74 1.824226341e+00 1.76 1.540723632e+00 1.78 1.272772992e+00 1.80 1.018393525e+00 1.82 7.759582142e-01 1.84 5.449544776e-01 1.86 3.255856340e-01 1.88 1.191844160e-01 1.90 -7.273225743e-02 1.92 -2.485486678e-01 1.94 -4.062907787e-01 1.96 -5.439632839e-01 1.98 -6.596070294e-01 2.00 -7.528257186e-01 2.02 -8.232050861e-01 2.04 -8.727294511e-01 2.06 -9.039127025e-01 2.08 -9.193073621e-01 2.10 -9.213667506e-01 2.12 -9.120088688e-01 2.14 -8.928289619e-01 2.16 -8.654449375e-01 2.18 -8.315937177e-01 2.20 -7.939043096e-01 2.22 -7.539624911e-01 2.24 -7.123346052e-01 2.26 -6.692375387e-01 2.28 -6.248845485e-01 2.30 -5.794850675e-01 2.32 -5.332624949e-01 2.34 -4.864660221e-01 2.36 -4.394585140e-01 2.38 -3.926922971e-01 2.40 -3.466476910e-01 2.42 -3.017162045e-01 2.44 -2.581340102e-01 2.46 -2.163233571e-01 2.48 -1.763837755e-01 2.50 -1.383448033e-01 2.52 -1.022406162e-01 2.54 -6.811755892e-02 2.56 -3.603668256e-02 2.58 -6.076370310e-03 2.60 2.167645453e-02 2.62 4.711950341e-02 2.64 7.009698609e-02 2.66 9.046663283e-02 2.68 1.081524775e-01 2.70 1.230954924e-01 2.72 1.352498719e-01 2.74 1.445915414e-01 2.76 1.511473431e-01 2.78 1.550136336e-01 2.80 1.564078591e-01 2.82 1.556201860e-01 2.84 1.529984042e-01 2.86 1.491586799e-01 2.88 1.447674818e-01 2.90 1.403997876e-01 2.92 1.364704654e-01 2.94 1.328643001e-01 2.96 1.290247781e-01 2.98 1.245029669e-01 3.00 1.188977207e-01 3.02 1.137559144e-01 3.04 1.104883854e-01 3.06 1.098395149e-01 3.08 1.120245787e-01 3.10 1.166476528e-01 3.12 1.220334544e-01 3.14 1.268361922e-01 3.16 1.303307237e-01 3.18 1.322149124e-01 3.20 1.324355930e-01 3.22 1.310954853e-01 3.24 1.283499270e-01 3.26 1.243862828e-01 3.28 1.194059711e-01 3.30 1.136084656e-01 3.32 1.071835858e-01 3.34 1.003091952e-01 3.36 9.315209589e-02 3.38 8.587049264e-02 3.40 7.861689042e-02 3.42 7.154194514e-02 3.44 6.491762971e-02 3.46 5.856494804e-02 3.48 5.260378893e-02 3.50 4.702507425e-02 3.52 4.181972542e-02 3.54 3.697866340e-02 3.56 3.249280861e-02 3.58 2.835308096e-02 3.60 2.455039976e-02 3.62 2.107568375e-02 3.64 1.791985109e-02 3.66 1.507381931e-02 3.68 1.252850535e-02 3.70 1.027482527e-02 3.72 8.302055347e-03 3.74 6.592969474e-03 3.76 5.128720485e-03 3.78 3.890460423e-03 3.80 2.859340565e-03 3.82 2.016511456e-03 3.84 1.343122942e-03 3.86 8.203241933e-04 3.88 4.292637382e-04 3.90 1.510894883e-04 3.92 -3.305123403e-05 3.94 -1.420116701e-04 3.96 -1.946455995e-04 3.98 -2.098073165e-04 4.00 -2.063516079e-04 4.02 -1.999894475e-04 4.04 -1.938553565e-04 4.06 -1.879401021e-04 4.08 -1.822348607e-04 4.10 -1.767311977e-04 4.12 -1.714210498e-04 4.14 -1.662967079e-04 4.16 -1.613508003e-04 4.18 -1.565762778e-04 4.20 -1.519663982e-04 4.22 -1.475147123e-04 4.24 -1.432150504e-04 4.26 -1.390615092e-04 4.28 -1.350484395e-04 4.30 -1.311704345e-04 4.32 -1.274223188e-04 4.34 -1.237991374e-04 4.36 -1.202961455e-04 4.38 -1.169087992e-04 4.40 -1.136327462e-04 4.42 -1.104638167e-04 4.44 -1.073980154e-04 4.46 -1.044315135e-04 4.48 -1.015606410e-04 4.50 -9.878187953e-05 4.52 -9.609185559e-05 4.54 -9.348733396e-05 4.56 -9.096521151e-05 4.58 -8.852251126e-05 4.60 -8.615637674e-05 4.62 -8.386406667e-05 4.64 -8.164294982e-05 4.66 -7.949050014e-05 4.68 -7.740429216e-05 4.70 -7.538199653e-05 4.72 -7.342137588e-05 4.74 -7.152028075e-05 4.76 -6.967664582e-05 4.78 -6.788848624e-05 4.80 -6.615389421e-05 4.82 -6.447103561e-05 4.84 -6.283814690e-05 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