# 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 = Cl2Li # 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 2024-11-27 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 8.568321278e+04 1.08 6.704462316e+04 1.10 5.269811874e+04 1.12 4.160291929e+04 1.14 3.298254252e+04 1.16 2.625533191e+04 1.18 2.098286949e+04 1.20 1.683360975e+04 1.22 1.355504219e+04 1.24 1.095450008e+04 1.26 8.884039942e+03 1.28 7.229501828e+03 1.30 5.902763082e+03 1.32 4.835207584e+03 1.34 3.973241435e+03 1.36 3.275070129e+03 1.38 2.707800305e+03 1.40 2.245433602e+03 1.42 1.867462674e+03 1.44 1.557594789e+03 1.46 1.302819146e+03 1.48 1.092746538e+03 1.50 9.190703930e+02 1.52 7.751032115e+02 1.54 6.554430129e+02 1.56 5.557352859e+02 1.58 4.724068262e+02 1.60 4.026068488e+02 1.62 3.440025557e+02 1.64 2.946729493e+02 1.66 2.530442663e+02 1.68 2.178254569e+02 1.70 1.879418217e+02 1.72 1.625329419e+02 1.74 1.408757217e+02 1.76 1.223713042e+02 1.78 1.065233518e+02 1.80 9.291949394e+01 1.82 8.121373674e+01 1.84 7.112079236e+01 1.86 6.239889338e+01 1.88 5.484858627e+01 1.90 4.829877603e+01 1.92 4.260392638e+01 1.94 3.764568069e+01 1.96 3.332014013e+01 1.98 2.953893675e+01 2.00 2.622603344e+01 2.02 2.331647373e+01 2.04 2.075417157e+01 2.06 1.849326865e+01 2.08 1.649587943e+01 2.10 1.472678658e+01 2.12 1.315582884e+01 2.14 1.175710814e+01 2.16 1.050804128e+01 2.18 9.390071049e+00 2.20 8.386750193e+00 2.22 7.483731392e+00 2.24 6.668805363e+00 2.26 5.931470512e+00 2.28 5.262701999e+00 2.30 4.654751607e+00 2.32 4.100426601e+00 2.34 3.591956745e+00 2.36 3.127129071e+00 2.38 2.701937919e+00 2.40 2.313154272e+00 2.42 1.957656247e+00 2.44 1.632488016e+00 2.46 1.335070747e+00 2.48 1.063135111e+00 2.50 8.146703472e-01 2.52 5.878896134e-01 2.54 3.811448804e-01 2.56 1.912663746e-01 2.58 1.881540231e-02 2.60 -1.371060651e-01 2.62 -2.777949493e-01 2.64 -4.045059135e-01 2.66 -5.182007583e-01 2.68 -6.198563799e-01 2.70 -7.104144893e-01 2.72 -7.907532513e-01 2.74 -8.616941948e-01 2.76 -9.240956643e-01 2.78 -9.788998786e-01 2.80 -1.026467937e+00 2.82 -1.067473846e+00 2.84 -1.102548878e+00 2.86 -1.132658080e+00 2.88 -1.157934436e+00 2.90 -1.178772399e+00 2.92 -1.195633929e+00 2.94 -1.208908137e+00 2.96 -1.218951493e+00 2.98 -1.226050224e+00 3.00 -1.230438497e+00 3.02 -1.232304322e+00 3.04 -1.231795720e+00 3.06 -1.229027377e+00 3.08 -1.224086886e+00 3.10 -1.217045199e+00 3.12 -1.207959828e+00 3.14 -1.196923495e+00 3.16 -1.183939744e+00 3.18 -1.169067127e+00 3.20 -1.152374698e+00 3.22 -1.133944573e+00 3.24 -1.113874356e+00 3.26 -1.092278604e+00 3.28 -1.069288233e+00 3.30 -1.045498173e+00 3.32 -1.020620787e+00 3.34 -9.947197129e-01 3.36 -9.680131049e-01 3.38 -9.407218860e-01 3.40 -9.130671239e-01 3.42 -8.852671269e-01 3.44 -8.575343737e-01 3.46 -8.300724055e-01 3.48 -8.030728037e-01 3.50 -7.767123759e-01 3.52 -7.511506588e-01 3.54 -7.265278331e-01 3.56 -7.029631228e-01 3.58 -6.805537303e-01 3.60 -6.593743306e-01 3.62 -6.394771262e-01 3.64 -6.209660132e-01 3.66 -6.037746517e-01 3.68 -5.878847071e-01 3.70 -5.732701554e-01 3.72 -5.599970240e-01 3.74 -5.479085007e-01 3.76 -5.369114506e-01 3.78 -5.269354369e-01 3.80 -5.179041190e-01 3.82 -5.097375354e-01 3.84 -5.023528977e-01 3.86 -4.956670492e-01 3.88 -4.895980142e-01 3.90 -4.840662752e-01 3.92 -4.789957790e-01 3.94 -4.743146813e-01 3.96 -4.699558498e-01 3.98 -4.658571489e-01 4.00 -4.619615374e-01 4.02 -4.582170100e-01 4.04 -4.551915790e-01 4.06 -4.521746195e-01 4.08 -4.490497474e-01 4.10 -4.458070864e-01 4.12 -4.424363319e-01 4.14 -4.389268155e-01 4.16 -4.352675759e-01 4.18 -4.314474363e-01 4.20 -4.274550905e-01 4.22 -4.232791979e-01 4.24 -4.189084885e-01 4.26 -4.143318784e-01 4.28 -4.095385956e-01 4.30 -4.045183159e-01 4.32 -3.992613079e-01 4.34 -3.937582321e-01 4.36 -3.880012878e-01 4.38 -3.819836055e-01 4.40 -3.756994024e-01 4.42 -3.691442961e-01 4.44 -3.623154653e-01 4.46 -3.552118028e-01 4.48 -3.478340576e-01 4.50 -3.401860312e-01 4.52 -3.325102509e-01 4.54 -3.245420841e-01 4.56 -3.162935572e-01 4.58 -3.077796689e-01 4.60 -2.990173534e-01 4.62 -2.900254276e-01 4.64 -2.808242251e-01 4.66 -2.714369248e-01 4.68 -2.618878421e-01 4.70 -2.522028774e-01 4.72 -2.424093423e-01 4.74 -2.325357566e-01 4.76 -2.226116171e-01 4.78 -2.126671443e-01 4.80 -2.027330090e-01 4.82 -1.928400454e-01 4.84 -1.830189559e-01 4.86 -1.733000114e-01 4.88 -1.637127554e-01 4.90 -1.542857138e-01 4.92 -1.450461199e-01 4.94 -1.360196559e-01 4.96 -1.272302175e-01 4.98 -1.186997053e-01 5.00 -1.104478459e-01 5.02 -1.024920461e-01 5.04 -9.484728074e-02 5.06 -8.752601773e-02 5.08 -8.053817767e-02 5.10 -7.389112989e-02 5.12 -6.758972268e-02 5.14 -6.163634612e-02 5.16 -5.603102501e-02 5.18 -5.077153896e-02 5.20 -4.585356623e-02 5.22 -4.127084765e-02 5.24 -3.701536663e-02 5.26 -3.307754143e-02 5.28 -2.944642540e-02 5.30 -2.610991162e-02 5.32 -2.305493792e-02 5.34 -2.026768898e-02 5.36 -1.773379239e-02 5.38 -1.543850571e-02 5.40 -1.336689249e-02 5.42 -1.150398496e-02 5.44 -9.834932183e-03 5.46 -8.345132445e-03 5.48 -7.020349291e-03 5.50 -5.846810931e-03 5.52 -4.811293118e-03 5.54 -3.901185919e-03 5.56 -3.104545040e-03 5.58 -2.410128652e-03 5.60 -1.807420784e-03 5.62 -1.286642526e-03 5.64 -8.387523595e-04 5.66 -4.554369708e-04 5.68 -1.290939338e-04 5.70 2.499498504e-08 5.72 1.558185152e-07 5.74 2.583034599e-07 5.76 3.367041850e-07 5.78 3.947557402e-07 5.80 4.357266657e-07 5.82 4.624674996e-07 5.84 4.774552237e-07 5.86 4.828338812e-07 5.88 4.804516006e-07 5.90 4.718942554e-07 5.92 4.585159850e-07 5.94 4.414667959e-07 5.96 4.217174562e-07 5.98 3.900590552e-07 6.00 3.329833622e-07