# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 1997--Broughton-J-Q-Meli-C-A-Vashishta-P-Kalia-R-K--Si-O # implementation = 1997--Broughton-J-Q--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 4.382638409e+02 0.98 3.779206524e+02 1.00 3.280356413e+02 1.02 2.845311395e+02 1.04 2.459412102e+02 1.06 2.115548991e+02 1.08 1.808462844e+02 1.10 1.534195403e+02 1.12 1.289971098e+02 1.14 1.073872475e+02 1.16 8.845880468e+01 1.18 7.213063616e+01 1.20 5.834903253e+01 1.22 4.705959897e+01 1.24 3.817862078e+01 1.26 3.154720117e+01 1.28 2.684724163e+01 1.30 2.352472822e+01 1.32 2.093427434e+01 1.34 1.870670893e+01 1.36 1.675703876e+01 1.38 1.504669205e+01 1.40 1.354138312e+01 1.42 1.221237846e+01 1.44 1.103548470e+01 1.46 9.989496662e+00 1.48 9.058049854e+00 1.50 8.226453839e+00 1.52 7.481004225e+00 1.54 6.808457791e+00 1.56 6.199182559e+00 1.58 5.645016624e+00 1.60 5.138712753e+00 1.62 4.673814556e+00 1.64 4.247696214e+00 1.66 3.856224059e+00 1.68 3.495412004e+00 1.70 3.161433780e+00 1.72 2.850549902e+00 1.74 2.560215577e+00 1.76 2.288265083e+00 1.78 2.032842663e+00 1.80 1.792364240e+00 1.82 1.565484447e+00 1.84 1.351171116e+00 1.86 1.149792915e+00 1.88 9.609135049e-01 1.90 7.838274744e-01 1.92 6.179605373e-01 1.94 4.628542651e-01 1.96 3.176156143e-01 1.98 1.807955495e-01 2.00 5.221633044e-02 2.02 -6.819065431e-02 2.04 -1.804435503e-01 2.06 -2.845220460e-01 2.08 -3.803799024e-01 2.10 -4.679582418e-01 2.12 -5.471997868e-01 2.14 -6.181264016e-01 2.16 -6.811088686e-01 2.18 -7.362409323e-01 2.20 -7.833620957e-01 2.22 -8.219897159e-01 2.24 -8.524039242e-01 2.26 -8.750382065e-01 2.28 -8.904513318e-01 2.30 -8.993285098e-01 2.32 -9.024716612e-01 2.34 -9.007757401e-01 2.36 -8.951890644e-01 2.38 -8.866581063e-01 2.40 -8.761887787e-01 2.42 -8.646926535e-01 2.44 -8.527254893e-01 2.46 -8.406456812e-01 2.48 -8.286435341e-01 2.50 -8.168003744e-01 2.52 -8.051480763e-01 2.54 -7.937038017e-01 2.56 -7.824808729e-01 2.58 -7.714904468e-01 2.60 -7.607418074e-01 2.62 -7.502425757e-01 2.64 -7.399988953e-01 2.66 -7.300156001e-01 2.68 -7.202963628e-01 2.70 -7.108438283e-01 2.72 -7.016597334e-01 2.74 -6.927450129e-01 2.76 -6.841127141e-01 2.78 -6.758383723e-01 2.80 -6.679314048e-01 2.82 -6.603879111e-01 2.84 -6.532036584e-01 2.86 -6.463741334e-01 2.88 -6.398523577e-01 2.90 -6.332198261e-01 2.92 -6.263770468e-01 2.94 -6.193317722e-01 2.96 -6.120912663e-01 2.98 -6.046623446e-01 3.00 -5.970514101e-01 3.02 -5.892644860e-01 3.04 -5.813072459e-01 3.06 -5.731850410e-01 3.08 -5.649029250e-01 3.10 -5.564656772e-01 3.12 -5.478778227e-01 3.14 -5.391436519e-01 3.16 -5.302672380e-01 3.18 -5.212524523e-01 3.20 -5.121029793e-01 3.22 -5.028223301e-01 3.24 -4.934138542e-01 3.26 -4.838807512e-01 3.28 -4.742260806e-01 3.30 -4.644527719e-01 3.32 -4.545636327e-01 3.34 -4.445613571e-01 3.36 -4.344485326e-01 3.38 -4.242813820e-01 3.40 -4.142825861e-01 3.42 -4.044730539e-01 3.44 -3.948492300e-01 3.46 -3.854076270e-01 3.48 -3.761448252e-01 3.50 -3.670574728e-01 3.52 -3.581422847e-01 3.54 -3.493960423e-01 3.56 -3.408155932e-01 3.58 -3.323978498e-01 3.60 -3.241397889e-01 3.62 -3.160384506e-01 3.64 -3.080909376e-01 3.66 -3.002944139e-01 3.68 -2.926461042e-01 3.70 -2.851432925e-01 3.72 -2.777833210e-01 3.74 -2.705635895e-01 3.76 -2.634815536e-01 3.78 -2.565347242e-01 3.80 -2.497206662e-01 3.82 -2.430369971e-01 3.84 -2.364813862e-01 3.86 -2.300515536e-01 3.88 -2.237452687e-01 3.90 -2.175603494e-01 3.92 -2.114946611e-01 3.94 -2.055461153e-01 3.96 -1.997126688e-01 3.98 -1.939923226e-01 4.00 -1.883831209e-01 4.02 -1.828831502e-01 4.04 -1.774905379e-01 4.06 -1.722034519e-01 4.08 -1.670200993e-01 4.10 -1.619387253e-01 4.12 -1.569576130e-01 4.14 -1.520750815e-01 4.16 -1.472894860e-01 4.18 -1.425992162e-01 4.20 -1.380026960e-01 4.22 -1.334983822e-01 4.24 -1.290847641e-01 4.26 -1.247603626e-01 4.28 -1.205237293e-01 4.30 -1.163734458e-01 4.32 -1.123081232e-01 4.34 -1.083264011e-01 4.36 -1.044269471e-01 4.38 -1.006084559e-01 4.40 -9.686964903e-02 4.42 -9.320927384e-02 4.44 -8.962610301e-02 4.46 -8.611893399e-02 4.48 -8.268658831e-02 4.50 -7.932791111e-02 4.52 -7.604177046e-02 4.54 -7.282705692e-02 4.56 -6.968268292e-02 4.58 -6.660758231e-02 4.60 -6.360070978e-02 4.62 -6.066104045e-02 4.64 -5.778756930e-02 4.66 -5.497931078e-02 4.68 -5.223529831e-02 4.70 -4.955458384e-02 4.72 -4.693623743e-02 4.74 -4.437934682e-02 4.76 -4.188301704e-02 4.78 -3.945548063e-02 4.80 -3.711187403e-02 4.82 -3.485129463e-02 4.84 -3.267254548e-02 4.86 -3.057445225e-02 4.88 -2.855586263e-02 4.90 -2.661564586e-02 4.92 -2.475269220e-02 4.94 -2.296591241e-02 4.96 -2.125423731e-02 4.98 -1.961661728e-02 5.00 -1.805202179e-02 5.02 -1.655943902e-02 5.04 -1.513787535e-02 5.06 -1.378635501e-02 5.08 -1.250391962e-02 5.10 -1.128962785e-02 5.12 -1.014255500e-02 5.14 -9.061792599e-03 5.16 -8.046448123e-03 5.18 -7.095644571e-03 5.20 -6.208520150e-03 5.22 -5.384227939e-03 5.24 -4.621935560e-03 5.26 -3.920824863e-03 5.28 -3.280091620e-03 5.30 -2.698945222e-03 5.32 -2.176608387e-03 5.34 -1.712316880e-03 5.36 -1.305319232e-03 5.38 -9.548764706e-04 5.40 -6.602618591e-04 5.42 -4.207606398e-04 5.44 -2.356697841e-04 5.46 -1.042977505e-04 5.48 -2.596424685e-05 5.50 8.846627135e-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