# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Setyawan-W-Gao-N-Kurtz-R-J--W-Re # implementation = 2018--Setyawan-W--W-Re--LAMMPS--ipr1 # composition = Re2W # 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 6.509853169e+03 0.90 6.015295848e+03 0.92 5.564830881e+03 0.94 5.154674346e+03 0.96 4.782325848e+03 0.98 4.444723166e+03 1.00 4.121559835e+03 1.02 3.829087973e+03 1.04 3.562432764e+03 1.06 3.320394111e+03 1.08 3.099545379e+03 1.10 2.897191470e+03 1.12 2.711086413e+03 1.14 2.539325452e+03 1.16 2.381919205e+03 1.18 2.236965671e+03 1.20 2.102071514e+03 1.22 1.957714840e+03 1.24 1.822840124e+03 1.26 1.696909604e+03 1.28 1.579420118e+03 1.30 1.469780146e+03 1.32 1.367414799e+03 1.34 1.271730150e+03 1.36 1.182154380e+03 1.38 1.098174612e+03 1.40 1.019385494e+03 1.42 9.454874651e+02 1.44 8.762022824e+02 1.46 8.112441573e+02 1.48 7.503114055e+02 1.50 6.931826073e+02 1.52 6.396807951e+02 1.54 5.895822833e+02 1.56 5.426823451e+02 1.58 4.988057224e+02 1.60 4.577990999e+02 1.62 4.195304299e+02 1.64 3.838522984e+02 1.66 3.505979969e+02 1.68 3.196248504e+02 1.70 2.905485290e+02 1.72 2.617816625e+02 1.74 2.351696935e+02 1.76 2.105985566e+02 1.78 1.879608439e+02 1.80 1.671484716e+02 1.82 1.480560062e+02 1.84 1.305725282e+02 1.86 1.145888799e+02 1.88 1.000043899e+02 1.90 8.672395827e+01 1.92 7.465971405e+01 1.94 6.372609731e+01 1.96 5.385589242e+01 1.98 4.501751588e+01 2.00 3.718760005e+01 2.02 3.029570523e+01 2.04 2.426794280e+01 2.06 1.904220141e+01 2.08 1.455331771e+01 2.10 1.073669288e+01 2.12 7.528460923e+00 2.14 4.865293605e+00 2.16 2.684572168e+00 2.18 9.239331353e-01 2.20 -4.785359971e-01 2.22 -1.583647471e+00 2.24 -2.452304843e+00 2.26 -3.146063979e+00 2.28 -3.727031492e+00 2.30 -4.240493962e+00 2.32 -4.695647219e+00 2.34 -5.096793261e+00 2.36 -5.448128732e+00 2.38 -5.754070644e+00 2.40 -6.018040079e+00 2.42 -6.242561767e+00 2.44 -6.430051181e+00 2.46 -6.582587791e+00 2.48 -6.702283875e+00 2.50 -6.791463963e+00 2.52 -6.852816976e+00 2.54 -6.889008850e+00 2.56 -6.902467654e+00 2.58 -6.896336134e+00 2.60 -6.874955241e+00 2.62 -6.842614336e+00 2.64 -6.803205940e+00 2.66 -6.759423845e+00 2.68 -6.713406849e+00 2.70 -6.666923190e+00 2.72 -6.620841472e+00 2.74 -6.575094903e+00 2.76 -6.529450680e+00 2.78 -6.483529577e+00 2.80 -6.436857315e+00 2.82 -6.388914265e+00 2.84 -6.339137556e+00 2.86 -6.286922371e+00 2.88 -6.231624566e+00 2.90 -6.172797400e+00 2.92 -6.110769501e+00 2.94 -6.046208241e+00 2.96 -5.979780985e+00 2.98 -5.912067333e+00 3.00 -5.843332842e+00 3.02 -5.773561580e+00 3.04 -5.702188801e+00 3.06 -5.628557260e+00 3.08 -5.552006294e+00 3.10 -5.471871646e+00 3.12 -5.387497437e+00 3.14 -5.298389241e+00 3.16 -5.204474645e+00 3.18 -5.105920122e+00 3.20 -5.002930601e+00 3.22 -4.895714108e+00 3.24 -4.784464996e+00 3.26 -4.669388610e+00 3.28 -4.550852460e+00 3.30 -4.429144734e+00 3.32 -4.304266010e+00 3.34 -4.177016445e+00 3.36 -4.048679793e+00 3.38 -3.919966646e+00 3.40 -3.791354931e+00 3.42 -3.663332598e+00 3.44 -3.536399611e+00 3.46 -3.411069339e+00 3.48 -3.287870160e+00 3.50 -3.167347323e+00 3.52 -3.050066710e+00 3.54 -2.936567287e+00 3.56 -2.827303328e+00 3.58 -2.722715981e+00 3.60 -2.623241906e+00 3.62 -2.529313647e+00 3.64 -2.441359985e+00 3.66 -2.359806294e+00 3.68 -2.285074867e+00 3.70 -2.217585242e+00 3.72 -2.157734355e+00 3.74 -2.104420498e+00 3.76 -2.054074595e+00 3.78 -2.004448019e+00 3.80 -1.955373466e+00 3.82 -1.906814594e+00 3.84 -1.858733743e+00 3.86 -1.811092330e+00 3.88 -1.763851082e+00 3.90 -1.716970193e+00 3.92 -1.670409812e+00 3.94 -1.624130351e+00 3.96 -1.578093364e+00 3.98 -1.532262553e+00 4.00 -1.486605263e+00 4.02 -1.441094541e+00 4.04 -1.395711876e+00 4.06 -1.350450847e+00 4.08 -1.305283857e+00 4.10 -1.260086027e+00 4.12 -1.214755407e+00 4.14 -1.169266324e+00 4.16 -1.123703079e+00 4.18 -1.078170623e+00 4.20 -1.032762921e+00 4.22 -9.875364645e-01 4.24 -9.425069031e-01 4.26 -8.977087323e-01 4.28 -8.531624332e-01 4.30 -8.088855660e-01 4.32 -7.649529717e-01 4.34 -7.211058370e-01 4.36 -6.775173893e-01 4.38 -6.347941372e-01 4.40 -5.933919765e-01 4.42 -5.536044122e-01 4.44 -5.140464683e-01 4.46 -4.736821982e-01 4.48 -4.319196093e-01 4.50 -3.887435284e-01 4.52 -3.488896032e-01 4.54 -3.081213846e-01 4.56 -2.590011753e-01 4.58 -2.036553631e-01 4.60 -1.518851081e-01 4.62 -1.088612749e-01 4.64 -7.549708784e-02 4.66 -5.086216129e-02 4.68 -3.342883560e-02 4.70 -2.162862562e-02 4.72 -1.401875690e-02 4.74 -9.274449226e-03 4.76 -6.144237164e-03 4.78 -3.846702308e-03 4.80 -2.213930558e-03 4.82 -1.127020983e-03 4.84 -4.719397726e-04 4.86 -1.380240338e-04 4.88 -1.661506478e-05 4.90 -3.876043575e-12 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