# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2009--Kim-H-K-Jung-W-S-Lee-B-J--Fe-Ti-C # implementation = 2009--Kim-H-K--Fe-Ti-C--LAMMPS--ipr2 # composition = FeTi2 # 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 4.141607359e+02 0.90 3.888356702e+02 0.92 3.649589365e+02 0.94 3.424507420e+02 0.96 3.212355801e+02 0.98 3.012420042e+02 1.00 2.824024139e+02 1.02 2.646528519e+02 1.04 2.479328116e+02 1.06 2.321850553e+02 1.08 2.173554403e+02 1.10 2.033927560e+02 1.12 1.902485676e+02 1.14 1.778770693e+02 1.16 1.662349449e+02 1.18 1.552812348e+02 1.20 1.449772110e+02 1.22 1.352862584e+02 1.24 1.261737616e+02 1.26 1.176069986e+02 1.28 1.095550395e+02 1.30 1.019886507e+02 1.32 9.488020380e+01 1.34 8.820358988e+01 1.36 8.193413784e+01 1.38 7.604853716e+01 1.40 7.052476470e+01 1.42 6.534201543e+01 1.44 6.048063675e+01 1.46 5.592206636e+01 1.48 5.164877329e+01 1.50 4.764420214e+01 1.52 4.389272026e+01 1.54 4.037956776e+01 1.56 3.709081007e+01 1.58 3.401329317e+01 1.60 3.113460102e+01 1.62 2.844301546e+01 1.64 2.592747809e+01 1.66 2.357755423e+01 1.68 2.138339884e+01 1.70 1.933572424e+01 1.72 1.742576950e+01 1.74 1.564527159e+01 1.76 1.398643797e+01 1.78 1.244192068e+01 1.80 1.100479186e+01 1.82 9.668520563e+00 1.84 8.426950784e+00 1.86 7.274280737e+00 1.88 6.205043195e+00 1.90 5.214086924e+00 1.92 4.296559121e+00 1.94 3.447888784e+00 1.96 2.663771005e+00 1.98 1.940152096e+00 2.00 1.273215541e+00 2.02 6.593687132e-01 2.04 9.523029677e-02 2.06 -4.223815878e-01 2.08 -8.964606162e-01 2.10 -1.329822876e+00 2.12 -1.725116898e+00 2.14 -2.084833150e+00 2.16 -2.411312997e+00 2.18 -2.706757174e+00 2.20 -2.973233793e+00 2.22 -3.212685903e+00 2.24 -3.426938648e+00 2.26 -3.617706014e+00 2.28 -3.786597212e+00 2.30 -3.935122705e+00 2.32 -4.064699905e+00 2.34 -4.176658551e+00 2.36 -4.272245791e+00 2.38 -4.352630982e+00 2.40 -4.418910225e+00 2.42 -4.472110647e+00 2.44 -4.513194446e+00 2.46 -4.543062715e+00 2.48 -4.562559052e+00 2.50 -4.572472967e+00 2.52 -4.573543110e+00 2.54 -4.566460311e+00 2.56 -4.551870463e+00 2.58 -4.530377238e+00 2.60 -4.502544658e+00 2.62 -4.468899533e+00 2.64 -4.429933756e+00 2.66 -4.386106479e+00 2.68 -4.337846176e+00 2.70 -4.285552592e+00 2.72 -4.229598590e+00 2.74 -4.170331904e+00 2.76 -4.108076795e+00 2.78 -4.043135624e+00 2.80 -3.975790351e+00 2.82 -3.906303946e+00 2.84 -3.834921735e+00 2.86 -3.761872678e+00 2.88 -3.687370581e+00 2.90 -3.611615244e+00 2.92 -3.534793553e+00 2.94 -3.457080518e+00 2.96 -3.378640243e+00 2.98 -3.299626861e+00 3.00 -3.220185395e+00 3.02 -3.140452584e+00 3.04 -3.060557647e+00 3.06 -2.980622992e+00 3.08 -2.900764877e+00 3.10 -2.821094014e+00 3.12 -2.741716109e+00 3.14 -2.662732360e+00 3.16 -2.584239875e+00 3.18 -2.506332048e+00 3.20 -2.429098857e+00 3.22 -2.352627109e+00 3.24 -2.277000614e+00 3.26 -2.202300297e+00 3.28 -2.128604247e+00 3.30 -2.055987704e+00 3.32 -1.984522982e+00 3.34 -1.914279342e+00 3.36 -1.845322811e+00 3.38 -1.777715958e+00 3.40 -1.711517630e+00 3.42 -1.646782664e+00 3.44 -1.583561575e+00 3.46 -1.521900236e+00 3.48 -1.461839567e+00 3.50 -1.403415223e+00 3.52 -1.346657324e+00 3.54 -1.291590205e+00 3.56 -1.238232220e+00 3.58 -1.186595599e+00 3.60 -1.136686365e+00 3.62 -1.088504318e+00 3.64 -1.042043093e+00 3.66 -9.972902884e-01 3.68 -9.542276708e-01 3.70 -9.128314463e-01 3.72 -8.730726008e-01 3.74 -8.349172993e-01 3.76 -7.983273371e-01 3.78 -7.632606338e-01 3.80 -7.296717609e-01 3.82 -6.975124905e-01 3.84 -6.667323559e-01 3.86 -6.372792124e-01 3.88 -6.090997879e-01 3.90 -5.821402142e-01 3.92 -5.563465295e-01 3.94 -5.316651455e-01 3.96 -5.080432719e-01 3.98 -4.854292945e-01 4.00 -4.637731028e-01 4.02 -4.430263655e-01 4.04 -4.231427529e-01 4.06 -4.040781081e-01 4.08 -3.857698017e-01 4.10 -3.668694367e-01 4.12 -3.462852776e-01 4.14 -3.283381582e-01 4.16 -3.156845801e-01 4.18 -3.056928990e-01 4.20 -2.959822431e-01 4.22 -2.865447263e-01 4.24 -2.773726430e-01 4.26 -2.684584679e-01 4.28 -2.597948547e-01 4.30 -2.513746349e-01 4.32 -2.431908160e-01 4.34 -2.352365799e-01 4.36 -2.275052810e-01 4.38 -2.199904436e-01 4.40 -2.126857601e-01 4.42 -2.055850883e-01 4.44 -1.986824489e-01 4.46 -1.919720226e-01 4.48 -1.854481481e-01 4.50 -1.791053186e-01 4.52 -1.729381796e-01 4.54 -1.669415254e-01 4.56 -1.611102972e-01 4.58 -1.554395793e-01 4.60 -1.499245970e-01 4.62 -1.445607134e-01 4.64 -1.393434266e-01 4.66 -1.342683672e-01 4.68 -1.293312953e-01 4.70 -1.245280982e-01 4.72 -1.198274988e-01 4.74 -1.148694880e-01 4.76 -1.066022364e-01 4.78 -7.589947857e-02 4.80 -1.357830834e-22 4.82 0.000000000e+00 4.84 0.000000000e+00 4.86 0.000000000e+00 4.88 0.000000000e+00 4.90 0.000000000e+00 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