# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Farkas-D-Caro-A--Fe-Ni-Cr-Co-Cu # implementation = 2018--Farkas-D--Fe-Ni-Cr-Co-Cu--LAMMPS--ipr1 # composition = CoCu2 # 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 -4.318558197e+02 0.94 -4.017750583e+02 0.96 -3.718154252e+02 0.98 -3.451852592e+02 1.00 -3.223592996e+02 1.02 -3.031658765e+02 1.04 -2.844920679e+02 1.06 -2.663755618e+02 1.08 -2.493518817e+02 1.10 -2.331381353e+02 1.12 -2.169104428e+02 1.14 -2.003407470e+02 1.16 -1.843143687e+02 1.18 -1.694826349e+02 1.20 -1.570334963e+02 1.22 -1.473034773e+02 1.24 -1.392890437e+02 1.26 -1.314922914e+02 1.28 -1.244736032e+02 1.30 -1.174649792e+02 1.32 -1.105930206e+02 1.34 -1.036455436e+02 1.36 -9.713012727e+01 1.38 -9.109319895e+01 1.40 -8.615757325e+01 1.42 -8.146810372e+01 1.44 -7.665854069e+01 1.46 -7.195390058e+01 1.48 -6.688616688e+01 1.50 -6.172854066e+01 1.52 -5.664496839e+01 1.54 -5.162085176e+01 1.56 -4.648014901e+01 1.58 -4.104139341e+01 1.60 -3.497740768e+01 1.62 -2.823216779e+01 1.64 -2.119100635e+01 1.66 -1.461795550e+01 1.68 -8.820631787e+00 1.70 -4.273217676e+00 1.72 -1.383941936e+00 1.74 2.259891816e-01 1.76 1.031262015e+00 1.78 1.361930672e+00 1.80 1.428216431e+00 1.82 1.368579835e+00 1.84 1.255521244e+00 1.86 1.101224645e+00 1.88 8.890349231e-01 1.90 6.347173920e-01 1.92 3.611815563e-01 1.94 8.168193395e-02 1.96 -1.965301473e-01 1.98 -4.694450384e-01 2.00 -7.347441809e-01 2.02 -9.918728043e-01 2.04 -1.240581809e+00 2.06 -1.479082068e+00 2.08 -1.705419592e+00 2.10 -1.917785437e+00 2.12 -2.115009043e+00 2.14 -2.299546928e+00 2.16 -2.467770456e+00 2.18 -2.620014040e+00 2.20 -2.754339603e+00 2.22 -2.869218367e+00 2.24 -2.965068033e+00 2.26 -3.042982966e+00 2.28 -3.104268997e+00 2.30 -3.150312183e+00 2.32 -3.182298271e+00 2.34 -3.210504656e+00 2.36 -3.224801060e+00 2.38 -3.230815804e+00 2.40 -3.231815105e+00 2.42 -3.226064040e+00 2.44 -3.215747219e+00 2.46 -3.201984269e+00 2.48 -3.185883225e+00 2.50 -3.168488160e+00 2.52 -3.150258589e+00 2.54 -3.131247485e+00 2.56 -3.111490115e+00 2.58 -3.091038725e+00 2.60 -3.071219054e+00 2.62 -3.050920808e+00 2.64 -3.030875136e+00 2.66 -3.011038575e+00 2.68 -2.990582913e+00 2.70 -2.968449748e+00 2.72 -2.943556384e+00 2.74 -2.914856870e+00 2.76 -2.881463317e+00 2.78 -2.842638287e+00 2.80 -2.797660442e+00 2.82 -2.745879023e+00 2.84 -2.686797826e+00 2.86 -2.620477931e+00 2.88 -2.547674687e+00 2.90 -2.469549180e+00 2.92 -2.387500193e+00 2.94 -2.302998084e+00 2.96 -2.217410912e+00 2.98 -2.131895216e+00 3.00 -2.050418087e+00 3.02 -1.975110112e+00 3.04 -1.901016980e+00 3.06 -1.831740102e+00 3.08 -1.767771627e+00 3.10 -1.709171188e+00 3.12 -1.655879792e+00 3.14 -1.616738182e+00 3.16 -1.580077749e+00 3.18 -1.550684419e+00 3.20 -1.528235003e+00 3.22 -1.511765072e+00 3.24 -1.499783924e+00 3.26 -1.490404035e+00 3.28 -1.481476119e+00 3.30 -1.470815481e+00 3.32 -1.456488835e+00 3.34 -1.437099785e+00 3.36 -1.412057519e+00 3.38 -1.381621148e+00 3.40 -1.346689679e+00 3.42 -1.308520198e+00 3.44 -1.268498854e+00 3.46 -1.227899220e+00 3.48 -1.187709090e+00 3.50 -1.148552572e+00 3.52 -1.110692946e+00 3.54 -1.074092915e+00 3.56 -1.038506421e+00 3.58 -1.003585503e+00 3.60 -9.689525453e-01 3.62 -9.342154317e-01 3.64 -8.989693816e-01 3.66 -8.628051921e-01 3.68 -8.387624321e-01 3.70 -8.071694741e-01 3.72 -7.759076142e-01 3.74 -7.449206625e-01 3.76 -7.141528254e-01 3.78 -6.835484947e-01 3.80 -6.530518502e-01 3.82 -6.226063208e-01 3.84 -5.921538925e-01 3.86 -5.616427128e-01 3.88 -5.310939012e-01 3.90 -5.005677137e-01 3.92 -4.701259372e-01 3.94 -4.398206275e-01 3.96 -4.096845222e-01 3.98 -3.797489395e-01 4.00 -3.500460579e-01 4.02 -3.206092873e-01 4.04 -2.914735484e-01 4.06 -2.627039797e-01 4.08 -2.348540676e-01 4.10 -2.087006008e-01 4.12 -1.847905246e-01 4.14 -1.634382353e-01 4.16 -1.447377443e-01 4.18 -1.285874902e-01 4.20 -1.147176992e-01 4.22 -1.027344677e-01 4.24 -9.213646176e-02 4.26 -8.234249129e-02 4.28 -7.273040097e-02 4.30 -6.267850894e-02 4.32 -5.161045480e-02 4.34 -3.904018978e-02 4.36 -2.461685984e-02 4.38 -8.165442278e-03 4.40 1.027939521e-02 4.42 3.045272660e-02 4.44 5.185531096e-02 4.46 7.377520751e-02 4.48 9.470942903e-02 4.50 1.106908477e-01 4.52 1.175759967e-01 4.54 1.118742231e-01 4.56 9.094322203e-02 4.58 5.307456535e-02 4.60 -2.487412388e-03 4.62 -7.561151874e-02 4.64 -1.654309662e-01 4.66 -2.705476818e-01 4.68 -3.892385008e-01 4.70 -5.196340082e-01 4.72 -6.598193790e-01 4.74 -8.076633992e-01 4.76 -9.608156037e-01 4.78 -1.116732880e+00 4.80 -1.272700103e+00 4.82 -1.425845693e+00 4.84 -1.573178308e+00 4.86 -1.711625167e+00 4.88 -1.838076297e+00 4.90 -1.949448615e+00 4.92 -2.042761408e+00 4.94 -2.115227767e+00 4.96 -2.164363397e+00 4.98 -2.188092651e+00 5.00 -2.184854554e+00 5.02 -2.153711407e+00 5.04 -2.094460981e+00 5.06 -2.007730903e+00 5.08 -1.895045730e+00 5.10 -1.758866846e+00 5.12 -1.602586561e+00 5.14 -1.430478265e+00 5.16 -1.247580278e+00 5.18 -1.059515507e+00 5.20 -8.786503875e-01 5.22 -7.006229676e-01 5.24 -5.358656381e-01 5.26 -3.893879716e-01 5.28 -2.647283118e-01 5.30 -1.637243957e-01 5.32 -8.645298809e-02 5.34 -3.136321931e-02 5.36 4.400313451e-03 5.38 2.452998502e-02 5.40 3.302410406e-02 5.42 3.369139846e-02 5.44 2.977766326e-02 5.46 2.376503231e-02 5.48 1.734303769e-02 5.50 1.150968404e-02 5.52 6.738795166e-03 5.54 3.157043994e-03 5.56 6.916356608e-04 5.58 -8.287404484e-04 5.60 -1.610198652e-03 5.62 -1.857266644e-03 5.64 -1.753955368e-03 5.66 -1.454152626e-03 5.68 -1.077887446e-03 5.70 -7.109988836e-04 5.72 -4.069747494e-04 5.74 -1.909602147e-04 5.76 -6.444896063e-05 5.78 -1.059619426e-05 5.80 -5.361245730e-08 5.82 3.401078579e-06 5.84 3.794441973e-05 5.86 1.417933749e-04 5.88 3.531569830e-04 5.90 7.102077361e-04 5.92 1.251050609e-03 5.94 2.013448627e-03 5.96 3.034715524e-03 5.98 4.351305852e-03 6.00 2.843691930e-03