# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 1994--Nakano-A-Kalia-R-K-Vashishta-P--Si-O # implementation = 1994--Nakano-A--Si-O--LAMMPS--ipr1 # composition = O2Si # 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 1.489460992e+03 0.98 1.262054605e+03 1.00 1.073792201e+03 1.02 9.153330560e+02 1.04 7.809272374e+02 1.06 6.664084818e+02 1.08 5.684892904e+02 1.10 4.845058511e+02 1.12 4.123609457e+02 1.14 3.503713752e+02 1.16 2.971607780e+02 1.18 2.516364027e+02 1.20 2.129192810e+02 1.22 1.802658580e+02 1.24 1.530244767e+02 1.26 1.305853559e+02 1.28 1.122612987e+02 1.30 9.716127590e+01 1.32 8.437819171e+01 1.34 7.332068741e+01 1.36 6.372088875e+01 1.38 5.537838907e+01 1.40 4.811406226e+01 1.42 4.177761454e+01 1.44 3.624235000e+01 1.46 3.139725692e+01 1.48 2.715616302e+01 1.50 2.344180388e+01 1.52 2.018228962e+01 1.54 1.730840633e+01 1.56 1.476931756e+01 1.58 1.252179956e+01 1.60 1.052741682e+01 1.62 8.751859913e+00 1.64 7.180126865e+00 1.66 5.789799620e+00 1.68 4.559292980e+00 1.70 3.467892454e+00 1.72 2.495370615e+00 1.74 1.627514380e+00 1.76 8.520297548e-01 1.78 1.581837848e-01 1.80 -4.633976502e-01 1.82 -1.020903939e+00 1.84 -1.520975137e+00 1.86 -1.963271537e+00 1.88 -2.351504408e+00 1.90 -2.690759986e+00 1.92 -2.985500098e+00 1.94 -3.239637375e+00 1.96 -3.459285952e+00 1.98 -3.653362170e+00 2.00 -3.824432241e+00 2.02 -3.974514099e+00 2.04 -4.105353384e+00 2.06 -4.218461177e+00 2.08 -4.315148918e+00 2.10 -4.396561184e+00 2.12 -4.463706859e+00 2.14 -4.517801062e+00 2.16 -4.561564260e+00 2.18 -4.596025705e+00 2.20 -4.620579118e+00 2.22 -4.632581143e+00 2.24 -4.632715071e+00 2.26 -4.621895665e+00 2.28 -4.601099316e+00 2.30 -4.571371032e+00 2.32 -4.533820653e+00 2.34 -4.489605517e+00 2.36 -4.439897751e+00 2.38 -4.385836672e+00 2.40 -4.329107184e+00 2.42 -4.271440851e+00 2.44 -4.213509384e+00 2.46 -4.155778581e+00 2.48 -4.098541338e+00 2.50 -4.041974372e+00 2.52 -3.986195128e+00 2.54 -3.931295491e+00 2.56 -3.877353173e+00 2.58 -3.824434415e+00 2.60 -3.772595288e+00 2.62 -3.721882802e+00 2.64 -3.672335904e+00 2.66 -3.623986370e+00 2.68 -3.576859598e+00 2.70 -3.530975323e+00 2.72 -3.486348258e+00 2.74 -3.442988667e+00 2.76 -3.400967129e+00 2.78 -3.360667088e+00 2.80 -3.322140175e+00 2.82 -3.285370950e+00 2.84 -3.250342026e+00 2.86 -3.217034346e+00 2.88 -3.185216344e+00 2.90 -3.152799117e+00 2.92 -3.119288168e+00 2.94 -3.084724877e+00 2.96 -3.049148004e+00 2.98 -3.012593902e+00 3.00 -2.975096708e+00 3.02 -2.936688519e+00 3.04 -2.897399555e+00 3.06 -2.857258300e+00 3.08 -2.816291638e+00 3.10 -2.774524977e+00 3.12 -2.731982355e+00 3.14 -2.688686550e+00 3.16 -2.644659164e+00 3.18 -2.599920717e+00 3.20 -2.554490718e+00 3.22 -2.508387742e+00 3.24 -2.461629494e+00 3.26 -2.414232870e+00 3.28 -2.366214010e+00 3.30 -2.317588353e+00 3.32 -2.268370680e+00 3.34 -2.218575160e+00 3.36 -2.168215390e+00 3.38 -2.117573290e+00 3.40 -2.067763603e+00 3.42 -2.018891444e+00 3.44 -1.970939489e+00 3.46 -1.923890728e+00 3.48 -1.877728466e+00 3.50 -1.832436323e+00 3.52 -1.787998230e+00 3.54 -1.744398436e+00 3.56 -1.701621494e+00 3.58 -1.659652269e+00 3.60 -1.618475929e+00 3.62 -1.578077945e+00 3.64 -1.538444083e+00 3.66 -1.499560404e+00 3.68 -1.461413260e+00 3.70 -1.423989284e+00 3.72 -1.387275392e+00 3.74 -1.351258776e+00 3.76 -1.315926897e+00 3.78 -1.281267483e+00 3.80 -1.247268520e+00 3.82 -1.213918253e+00 3.84 -1.181205177e+00 3.86 -1.149118030e+00 3.88 -1.117645794e+00 3.90 -1.086777683e+00 3.92 -1.056503145e+00 3.94 -1.026811850e+00 3.96 -9.976936903e-01 3.98 -9.691387742e-01 4.00 -9.411374201e-01 4.02 -9.136801524e-01 4.04 -8.867576975e-01 4.06 -8.603609781e-01 4.08 -8.344811095e-01 4.10 -8.091093948e-01 4.12 -7.842373205e-01 4.14 -7.598565525e-01 4.16 -7.359589315e-01 4.18 -7.125364693e-01 4.20 -6.895813444e-01 4.22 -6.670858984e-01 4.24 -6.450426319e-01 4.26 -6.234442008e-01 4.28 -6.022834127e-01 4.30 -5.815532231e-01 4.32 -5.612467322e-01 4.34 -5.413571811e-01 4.36 -5.218779486e-01 4.38 -5.028025482e-01 4.40 -4.841246243e-01 4.42 -4.658379496e-01 4.44 -4.479364219e-01 4.46 -4.304140612e-01 4.48 -4.132650065e-01 4.50 -3.964835134e-01 4.52 -3.800639510e-01 4.54 -3.640007996e-01 4.56 -3.482886476e-01 4.58 -3.329221894e-01 4.60 -3.178962226e-01 4.62 -3.032056459e-01 4.64 -2.888454564e-01 4.66 -2.748107475e-01 4.68 -2.610967067e-01 4.70 -2.476986132e-01 4.72 -2.346118361e-01 4.74 -2.218318320e-01 4.76 -2.093541432e-01 4.78 -1.972200669e-01 4.80 -1.855055030e-01 4.82 -1.742059454e-01 4.84 -1.633154117e-01 4.86 -1.528280326e-01 4.88 -1.427380489e-01 4.90 -1.330398091e-01 4.92 -1.237277667e-01 4.94 -1.147964776e-01 4.96 -1.062405980e-01 4.98 -9.805488171e-02 5.00 -9.023417823e-02 5.02 -8.277343022e-02 5.04 -7.566767153e-02 5.06 -6.891202507e-02 5.08 -6.250170076e-02 5.10 -5.643199362e-02 5.12 -5.069828176e-02 5.14 -4.529602460e-02 5.16 -4.022076101e-02 5.18 -3.546810758e-02 5.20 -3.103375684e-02 5.22 -2.691347568e-02 5.24 -2.310310364e-02 5.26 -1.959855138e-02 5.28 -1.639579915e-02 5.30 -1.349089523e-02 5.32 -1.087995453e-02 5.34 -8.559157173e-03 5.36 -6.524747050e-03 5.38 -4.773030535e-03 5.40 -3.300375144e-03 5.42 -2.103208261e-03 5.44 -1.178015892e-03 5.46 -5.213414542e-04 5.48 -1.297845864e-04 5.50 -8.252657816e-17 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