# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Fischer-F-Schmitz-G-Eich-S-M--Cu-Ni # implementation = 2019--Fischer-F--Cu-Ni--LAMMPS--ipr1 # composition = Cu2Ni # 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 -7.971097955e+04 0.90 -6.947319865e+04 0.92 -6.010986374e+04 0.94 -5.152101144e+04 0.96 -4.362831030e+04 0.98 -3.636953113e+04 1.00 -2.968639291e+04 1.02 -2.352243255e+04 1.04 -1.782830473e+04 1.06 -1.256309866e+04 1.08 -7.690416821e+03 1.10 -3.174457196e+03 1.12 9.936270023e+01 1.14 9.157505443e+01 1.16 8.471092252e+01 1.18 7.865215636e+01 1.20 7.330031391e+01 1.22 6.856629045e+01 1.24 6.437023931e+01 1.26 6.064590703e+01 1.28 5.733856139e+01 1.30 5.439882719e+01 1.32 5.178126102e+01 1.34 4.944675988e+01 1.36 4.736408503e+01 1.38 4.550755956e+01 1.40 4.385397654e+01 1.42 4.238136903e+01 1.44 4.106908183e+01 1.46 3.989844774e+01 1.48 3.885376921e+01 1.50 3.792283123e+01 1.52 4.318197028e+01 1.54 3.884834984e+01 1.56 3.489398344e+01 1.58 3.128233992e+01 1.60 2.798089260e+01 1.62 2.496159101e+01 1.64 2.220017680e+01 1.66 1.967525299e+01 1.68 1.736801791e+01 1.70 1.526223637e+01 1.72 1.334384613e+01 1.74 1.160005528e+01 1.76 1.001840837e+01 1.78 8.586407354e+00 1.80 7.291775042e+00 1.82 6.122813780e+00 1.84 5.068636074e+00 1.86 4.119115283e+00 1.88 3.264549819e+00 1.90 2.495612613e+00 1.92 1.803641379e+00 1.94 1.180959144e+00 1.96 6.208709545e-01 1.98 1.175895790e-01 2.00 -3.338404625e-01 2.02 -7.376678368e-01 2.04 -1.097627130e+00 2.06 -1.417149282e+00 2.08 -1.699568170e+00 2.10 -1.948268878e+00 2.12 -2.166664957e+00 2.14 -2.358055045e+00 2.16 -2.525462701e+00 2.18 -2.671558500e+00 2.20 -2.798576473e+00 2.22 -2.908279924e+00 2.24 -3.002112899e+00 2.26 -3.081403139e+00 2.28 -3.147418160e+00 2.30 -3.201354007e+00 2.32 -3.244332734e+00 2.34 -3.277389886e+00 2.36 -3.301459163e+00 2.38 -3.317359242e+00 2.40 -3.325783412e+00 2.42 -3.327319706e+00 2.44 -3.322521815e+00 2.46 -3.311938834e+00 2.48 -3.296123878e+00 2.50 -3.275636161e+00 2.52 -3.251036379e+00 2.54 -3.222876735e+00 2.56 -3.191688705e+00 2.58 -3.157971897e+00 2.60 -3.122184153e+00 2.62 -3.084728353e+00 2.64 -3.045930980e+00 2.66 -3.006015587e+00 2.68 -2.965085338e+00 2.70 -2.923130967e+00 2.72 -2.880076573e+00 2.74 -2.835863846e+00 2.76 -2.790502151e+00 2.78 -2.744075235e+00 2.80 -2.696728395e+00 2.82 -2.648640351e+00 2.84 -2.599992486e+00 2.86 -2.550945517e+00 2.88 -2.501624044e+00 2.90 -2.452110743e+00 2.92 -2.402467022e+00 2.94 -2.352749214e+00 2.96 -2.303010539e+00 2.98 -2.253302357e+00 3.00 -2.203675261e+00 3.02 -2.154179743e+00 3.04 -2.104866075e+00 3.06 -2.055783012e+00 3.08 -2.006975130e+00 3.10 -1.958479093e+00 3.12 -1.910319921e+00 3.14 -1.862509085e+00 3.16 -1.815046378e+00 3.18 -1.767926344e+00 3.20 -1.721144418e+00 3.22 -1.674700174e+00 3.24 -1.628603360e+00 3.26 -1.582877060e+00 3.28 -1.537556941e+00 3.30 -1.492687823e+00 3.32 -1.448319122e+00 3.34 -1.404500341e+00 3.36 -1.361277197e+00 3.38 -1.318688474e+00 3.40 -1.276764698e+00 3.42 -1.235531346e+00 3.44 -1.195010762e+00 3.46 -1.155222999e+00 3.48 -1.116186167e+00 3.50 -1.077916478e+00 3.52 -1.040428287e+00 3.54 -1.003734133e+00 3.56 -9.678447782e-01 3.58 -9.327692574e-01 3.60 -8.985149189e-01 3.62 -8.650874722e-01 3.64 -8.324910367e-01 3.66 -8.007281883e-01 3.68 -7.698000097e-01 3.70 -7.397061421e-01 3.72 -7.104448366e-01 3.74 -6.820130071e-01 3.76 -6.544062851e-01 3.78 -6.276190753e-01 3.80 -6.016446112e-01 3.82 -5.764750148e-01 3.84 -5.521013544e-01 3.86 -5.285137054e-01 3.88 -5.057012133e-01 3.90 -4.836521562e-01 3.92 -4.623540130e-01 3.94 -4.417935294e-01 3.96 -4.219567906e-01 3.98 -4.028292991e-01 4.00 -3.843960485e-01 4.02 -3.666416183e-01 4.04 -3.495502592e-01 4.06 -3.331059963e-01 4.08 -3.172927482e-01 4.10 -3.020944392e-01 4.12 -2.874951447e-01 4.14 -2.734792473e-01 4.16 -2.600315875e-01 4.18 -2.471376446e-01 4.20 -2.347837345e-01 4.22 -2.229571679e-01 4.24 -2.116463546e-01 4.26 -2.008410185e-01 4.28 -1.905324958e-01 4.30 -1.807146913e-01 4.32 -1.713789695e-01 4.34 -1.625163844e-01 4.36 -1.541190498e-01 4.38 -1.461781763e-01 4.40 -1.386837539e-01 4.42 -1.316224310e-01 4.44 -1.249775096e-01 4.46 -1.187281673e-01 4.48 -1.128492051e-01 4.50 -1.073118772e-01 4.52 -1.020863066e-01 4.54 -9.714214658e-02 4.56 -9.244949964e-02 4.58 -8.798062352e-02 4.60 -8.371028531e-02 4.62 -7.961708360e-02 4.64 -7.568343993e-02 4.66 -7.189460846e-02 4.68 -6.823922281e-02 4.70 -6.470698754e-02 4.72 -6.129052909e-02 4.74 -5.798517128e-02 4.76 -5.478977111e-02 4.78 -5.168833496e-02 4.80 -4.866208729e-02 4.82 -4.568264929e-02 4.84 -4.276541968e-02 4.86 -3.997839922e-02 4.88 -3.737986622e-02 4.90 -3.498841932e-02 4.92 -3.269934535e-02 4.94 -3.040397417e-02 4.96 -2.801912754e-02 4.98 -2.552429174e-02 5.00 -2.297195195e-02 5.02 -2.040475601e-02 5.04 -1.786678123e-02 5.06 -1.540240534e-02 5.08 -1.301531860e-02 5.10 -1.071178691e-02 5.12 -8.588905684e-03 5.14 -6.709999929e-03 5.16 -5.106114514e-03 5.18 -3.782093268e-03 5.20 -2.723395618e-03 5.22 -1.902823822e-03 5.24 -1.286444467e-03 5.26 -8.382748832e-04 5.28 -5.236151158e-04 5.30 -3.111388493e-04 5.32 -1.739832272e-04 5.34 -9.010882845e-05 5.36 -4.217292930e-05 5.38 -1.710693177e-05 5.40 -5.535620657e-06 5.42 -1.131815106e-06 5.44 3.319986336e-08 5.46 1.070150305e-07 5.48 2.173432725e-08 5.50 1.545906094e-10 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