# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Zhou-X-W-Doty-F-P-Yang-P--Li-Na-K-Rb-Cs-F-Cl-Br-I # implementation = 2011--Zhou-X-W--Li-Na-K-Rb-Cs-F-Cl-Br-I--LAMMPS--ipr1 # composition = Br2Id # 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 nan 0.94 nan 0.96 nan 0.98 nan 1.00 nan 1.02 nan 1.04 nan 1.06 nan 1.08 nan 1.10 nan 1.12 nan 1.14 nan 1.16 1.429222226e+03 1.18 1.344775948e+03 1.20 1.266140038e+03 1.22 1.192845748e+03 1.24 1.124467278e+03 1.26 1.060617348e+03 1.28 1.000954079e+03 1.30 9.451571209e+02 1.32 8.929360930e+02 1.34 8.440282044e+02 1.36 7.981834665e+02 1.38 7.551773391e+02 1.40 7.148050070e+02 1.42 6.768720453e+02 1.44 6.412022296e+02 1.46 6.076389839e+02 1.48 5.760388166e+02 1.50 5.462674333e+02 1.52 5.182015390e+02 1.54 4.917327656e+02 1.56 4.667581499e+02 1.58 4.431826762e+02 1.60 4.209166757e+02 1.62 3.998757290e+02 1.64 3.799904739e+02 1.66 3.611873584e+02 1.68 3.433992354e+02 1.70 3.265632348e+02 1.72 3.106200671e+02 1.74 2.955139509e+02 1.76 2.811980048e+02 1.78 2.676249112e+02 1.80 2.547505343e+02 1.82 2.425346674e+02 1.84 2.309409795e+02 1.86 2.199349889e+02 1.88 2.094843511e+02 1.90 1.995578373e+02 1.92 1.901298722e+02 1.94 1.811736087e+02 1.96 1.726636846e+02 1.98 1.645760979e+02 2.00 1.568869140e+02 2.02 1.495756464e+02 2.04 1.426223429e+02 2.06 1.360076566e+02 2.08 1.297128036e+02 2.10 1.237190666e+02 2.12 1.180122883e+02 2.14 1.125774527e+02 2.16 1.074000091e+02 2.18 1.024662780e+02 2.20 9.776344582e+01 2.22 9.327948438e+01 2.24 8.900308147e+01 2.26 8.492333453e+01 2.28 8.103050941e+01 2.30 7.731514097e+01 2.32 7.376826183e+01 2.34 7.038142502e+01 2.36 6.714668001e+01 2.38 6.405553190e+01 2.40 6.110205776e+01 2.42 5.827996675e+01 2.44 5.558238281e+01 2.46 5.300391148e+01 2.48 5.053942381e+01 2.50 4.818371407e+01 2.52 4.593192168e+01 2.54 4.377949672e+01 2.56 4.172216758e+01 2.58 3.975591086e+01 2.60 3.787664452e+01 2.62 3.608092028e+01 2.64 3.436557488e+01 2.66 3.272726758e+01 2.68 3.116205517e+01 2.70 2.966796300e+01 2.72 2.824200395e+01 2.74 2.688131573e+01 2.76 2.558314879e+01 2.78 2.434485618e+01 2.80 2.316388528e+01 2.82 2.203775533e+01 2.84 2.096326330e+01 2.86 1.993921222e+01 2.88 1.896330023e+01 2.90 1.803331384e+01 2.92 1.714712171e+01 2.94 1.630267064e+01 2.96 1.549798250e+01 2.98 1.473108400e+01 3.00 1.400010917e+01 3.02 1.330344465e+01 3.04 1.263938413e+01 3.06 1.200629385e+01 3.08 1.140261249e+01 3.10 1.082685120e+01 3.12 1.027759369e+01 3.14 9.753496133e+00 3.16 9.253286812e+00 3.18 8.775718159e+00 3.20 8.319663099e+00 3.22 7.884132084e+00 3.24 7.468123347e+00 3.26 7.070700095e+00 3.28 6.690987053e+00 3.30 6.328166601e+00 3.32 5.981474600e+00 3.34 5.650196020e+00 3.36 5.333660458e+00 3.38 5.031237690e+00 3.40 4.742333328e+00 3.42 4.466384716e+00 3.44 4.202778173e+00 3.46 3.950960544e+00 3.48 3.710618269e+00 3.50 3.481270223e+00 3.52 3.262454094e+00 3.54 3.053724417e+00 3.56 2.854651045e+00 3.58 2.664818030e+00 3.60 2.483822869e+00 3.62 2.311276043e+00 3.64 2.146800819e+00 3.66 1.990033232e+00 3.68 1.840622207e+00 3.70 1.698229760e+00 3.72 1.562029282e+00 3.74 1.432158528e+00 3.76 1.308517273e+00 3.78 1.190792681e+00 3.80 1.078690989e+00 3.82 9.719367549e-01 3.84 8.702720679e-01 3.86 7.734557195e-01 3.88 6.812623503e-01 3.90 5.934815769e-01 3.92 5.099171046e-01 3.94 4.303858339e-01 3.96 3.547169666e-01 3.98 2.827511184e-01 4.00 2.143394435e-01 4.02 1.493427784e-01 4.04 8.763080910e-02 4.06 2.908126860e-02 4.08 -2.642083192e-02 4.10 -7.898393271e-02 4.12 -1.287106126e-01 4.14 -1.756982307e-01 4.16 -2.200395198e-01 4.18 -2.618231303e-01 4.20 -3.011341246e-01 4.22 -3.382666002e-01 4.24 -3.731075287e-01 4.26 -4.056615744e-01 4.28 -4.360125551e-01 4.30 -4.642410695e-01 4.32 -4.904248771e-01 4.34 -5.146392309e-01 4.36 -5.369571659e-01 4.38 -5.574497462e-01 4.40 -5.761862744e-01 4.42 -5.932344659e-01 4.44 -6.086605928e-01 4.46 -6.225296005e-01 4.48 -6.349052003e-01 4.50 -6.459655473e-01 4.52 -6.556722787e-01 4.54 -6.640409444e-01 4.56 -6.711359214e-01 4.58 -6.770198095e-01 4.60 -6.817535198e-01 4.62 -6.853963492e-01 4.64 -6.880060421e-01 4.66 -6.896388369e-01 4.68 -6.903495009e-01 4.70 -6.901913515e-01 4.72 -6.892162655e-01 4.74 -6.874746773e-01 4.76 -6.850155669e-01 4.78 -6.818864387e-01 4.80 -6.781332926e-01 4.82 -6.738005891e-01 4.84 -6.689312090e-01 4.86 -6.635664103e-01 4.88 -6.577457836e-01 4.90 -6.515072069e-01 4.92 -6.448868026e-01 4.94 -6.379188978e-01 4.96 -6.306359889e-01 4.98 -6.230687129e-01 5.00 -6.152458256e-01 5.02 -6.071941892e-01 5.04 -5.989387689e-01 5.06 -5.905026403e-01 5.08 -5.819070076e-01 5.10 -5.731712335e-01 5.12 -5.643128809e-01 5.14 -5.553477655e-01 5.16 -5.462900209e-01 5.18 -5.371521739e-01 5.20 -5.279452302e-01 5.22 -5.186787702e-01 5.24 -5.093610527e-01 5.26 -4.999991267e-01 5.28 -4.905989486e-01 5.30 -4.811655052e-01 5.32 -4.717029394e-01 5.34 -4.622146787e-01 5.36 -4.527035629e-01 5.38 -4.431719725e-01 5.40 -4.336219531e-01 5.42 -4.240553372e-01 5.44 -4.144738599e-01 5.46 -4.048792683e-01 5.48 -3.952734241e-01 5.50 -3.856583962e-01 5.52 -3.760365454e-01 5.54 -3.664105972e-01 5.56 -3.567837053e-01 5.58 -3.471595025e-01 5.60 -3.375421415e-01 5.62 -3.279363227e-01 5.64 -3.183473111e-01 5.66 -3.087809421e-01 5.68 -2.992436156e-01 5.70 -2.897422800e-01 5.72 -2.802844060e-01 5.74 -2.708779513e-01 5.76 -2.615313165e-01 5.78 -2.522532942e-01 5.80 -2.430530104e-01 5.82 -2.339398612e-01 5.84 -2.249234445e-01 5.86 -2.160134882e-01 5.88 -2.072197762e-01 5.90 -1.985520726e-01 5.92 -1.900200460e-01 5.94 -1.816331944e-01 5.96 -1.734686759e-01 5.98 -1.654906403e-01 6.00 -1.576700269e-01