# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Duan-X-Xie-F-Guo-X-et-al--Ta-He # implementation = 2019--Duan-X--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 2022-05-24 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 nan 0.92 2.106295693e+02 0.94 1.918878816e+02 0.96 1.748072203e+02 0.98 1.594022540e+02 1.00 1.455730821e+02 1.02 1.328370463e+02 1.04 1.210377100e+02 1.06 1.101977744e+02 1.08 1.002409552e+02 1.10 9.100924569e+01 1.12 8.242950668e+01 1.14 7.449653425e+01 1.16 6.722392476e+01 1.18 6.052349064e+01 1.20 5.435860189e+01 1.22 4.862968670e+01 1.24 4.331613959e+01 1.26 3.844384991e+01 1.28 3.404671851e+01 1.30 3.007187575e+01 1.32 2.644414695e+01 1.34 2.314586532e+01 1.36 2.015356734e+01 1.38 1.743912564e+01 1.40 1.495976205e+01 1.42 1.272529921e+01 1.44 1.074746154e+01 1.46 9.027419629e+00 1.48 7.536734182e+00 1.50 6.238035689e+00 1.52 5.116939650e+00 1.54 4.160395241e+00 1.56 3.355118236e+00 1.58 2.690351428e+00 1.60 2.152129233e+00 1.62 1.727568753e+00 1.64 1.399508553e+00 1.66 1.131602052e+00 1.68 8.845412962e-01 1.70 6.610784992e-01 1.72 4.698949075e-01 1.74 3.148077472e-01 1.76 1.869406076e-01 1.78 7.142787053e-02 1.80 -3.324954489e-02 1.82 -1.283370811e-01 1.84 -2.149223049e-01 1.86 -2.936920320e-01 1.88 -3.652252164e-01 1.90 -4.291988362e-01 1.92 -4.855187495e-01 1.94 -5.341622653e-01 1.96 -5.750400078e-01 1.98 -6.082282903e-01 2.00 -6.336030917e-01 2.02 -6.510812444e-01 2.04 -6.606041898e-01 2.06 -6.621269757e-01 2.08 -6.556310406e-01 2.10 -6.411993191e-01 2.12 -6.189106186e-01 2.14 -5.889376251e-01 2.16 -5.610767020e-01 2.18 -5.384393942e-01 2.20 -5.154303804e-01 2.22 -4.859229349e-01 2.24 -4.445480836e-01 2.26 -3.875553157e-01 2.28 -3.134058949e-01 2.30 -2.247734328e-01 2.32 -1.326470020e-01 2.34 -4.077661627e-02 2.36 4.849289785e-02 2.38 1.328300214e-01 2.40 2.101773668e-01 2.42 2.789562163e-01 2.44 3.381914525e-01 2.46 3.875337132e-01 2.48 4.273024617e-01 2.50 4.579130344e-01 2.52 4.803976925e-01 2.54 4.958174017e-01 2.56 5.052639147e-01 2.58 5.097846262e-01 2.60 5.103158434e-01 2.62 5.076851942e-01 2.64 5.025921646e-01 2.66 4.956135824e-01 2.68 4.872252884e-01 2.70 4.778050813e-01 2.72 4.676541076e-01 2.74 4.570146172e-01 2.76 4.460686101e-01 2.78 4.349868850e-01 2.80 4.238271994e-01 2.82 4.127013518e-01 2.84 4.016723597e-01 2.86 3.907883754e-01 2.88 3.800848558e-01 2.90 3.695874025e-01 2.92 3.593139537e-01 2.94 3.492765362e-01 2.96 3.394826206e-01 2.98 3.299361989e-01 3.00 3.206401014e-01 3.02 3.115927097e-01 3.04 3.027913349e-01 3.06 2.942330746e-01 3.08 2.859155004e-01 3.10 2.778315233e-01 3.12 2.699781252e-01 3.14 2.623484244e-01 3.16 2.549381522e-01 3.18 2.477400887e-01 3.20 2.407637077e-01 3.22 2.339974884e-01 3.24 2.274037083e-01 3.26 2.210015721e-01 3.28 2.147843031e-01 3.30 2.087466928e-01 3.32 2.028835871e-01 3.34 1.971899475e-01 3.36 1.916608210e-01 3.38 1.862913411e-01 3.40 1.810767860e-01 3.42 1.760125271e-01 3.44 1.710940607e-01 3.46 1.663170078e-01 3.48 1.616770997e-01 3.50 1.571703703e-01 3.52 1.527932816e-01 3.54 1.485413169e-01 3.56 1.444108669e-01 3.58 1.403989132e-01 3.60 1.365010584e-01 3.62 1.327148826e-01 3.64 1.290360949e-01 3.66 1.254625605e-01 3.68 1.219903268e-01 3.70 1.186167419e-01 3.72 1.153390867e-01 3.74 1.121541981e-01 3.76 1.090594246e-01 3.78 1.060522027e-01 3.80 1.031301486e-01 3.82 1.002905592e-01 3.84 9.753104834e-02 3.86 9.484929288e-02 3.88 9.224303218e-02 3.90 8.971006737e-02 3.92 8.730275279e-02 3.94 8.490853707e-02 3.96 8.258147640e-02 3.98 8.031960208e-02 4.00 7.812100077e-02 4.02 7.598408547e-02 4.04 7.390687835e-02 4.06 7.188760909e-02 4.08 6.992486130e-02 4.10 6.793605663e-02 4.12 6.483147435e-02 4.14 6.042263683e-02 4.16 5.493554219e-02 4.18 4.864021649e-02 4.20 4.182903050e-02 4.22 3.480190765e-02 4.24 2.785509452e-02 4.26 2.126539322e-02 4.28 1.527948467e-02 4.30 1.010452259e-02 4.32 5.900663452e-03 4.34 2.776170546e-03 4.36 7.851795639e-04 4.38 -7.255758094e-05 4.40 -1.136334186e-04 4.42 -1.104643285e-04 4.44 -1.073982298e-04 4.46 -1.044319828e-04 4.48 -1.015611986e-04 4.50 -9.878242258e-05 4.52 -9.609232950e-05 4.54 -9.348771923e-05 4.56 -9.096551276e-05 4.58 -8.852274820e-05 4.60 -8.615657671e-05 4.62 -8.386425859e-05 4.64 -8.164315930e-05 4.66 -7.949074565e-05 4.68 -7.740458205e-05 4.70 -7.538232677e-05 4.72 -7.342172841e-05 4.74 -7.152062243e-05 4.76 -6.967692770e-05 4.78 -6.788864332e-05 4.80 -6.615413091e-05 4.82 -6.447133236e-05 4.84 -6.283839815e-05 4.86 -6.125367096e-05 4.88 -5.971581887e-05 4.90 -5.822288504e-05 4.92 -5.677349527e-05 4.94 -5.536634099e-05 4.96 -5.399969434e-05 4.98 -5.267266282e-05 5.00 -5.138348028e-05 5.02 -5.013131080e-05 5.04 -4.891455317e-05 5.06 -4.773247558e-05 5.08 -4.658359157e-05 5.10 -4.546702961e-05 5.12 -4.438172540e-05 5.14 -4.332656915e-05 5.16 -4.230075563e-05 5.18 -4.130330393e-05 5.20 -4.033325236e-05 5.22 -3.938975540e-05 5.24 -3.847206620e-05 5.26 -3.757934510e-05 5.28 -3.671077821e-05 5.30 -3.586562555e-05 5.32 -3.504317101e-05 5.34 -3.424272166e-05 5.36 -3.346360710e-05 5.38 -3.270517872e-05 5.40 -3.196680910e-05 5.42 -3.124789131e-05 5.44 -3.054783829e-05 5.46 -2.986608218e-05 5.48 -2.920207376e-05 5.50 -2.855528177e-05 5.52 -2.792519263e-05 5.54 -2.731142000e-05 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