# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Deluigi-O-R-Pasianot-R-C-Valencia-F-J-et-al--Fe-Ni-Cr-Co-Cu # implementation = 2021--Deluigi-O-R--Fe-Ni-Cr-Co-Cu--LAMMPS--ipr1 # composition = CuNi2 # 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 -1.400474499e+02 0.92 -1.381343454e+02 0.94 -1.342343607e+02 0.96 -1.285011435e+02 0.98 -1.221891752e+02 1.00 -1.161142021e+02 1.02 -1.104452978e+02 1.04 -1.050039362e+02 1.06 -9.972720089e+01 1.08 -9.479945668e+01 1.10 -9.008458811e+01 1.12 -8.530626129e+01 1.14 -8.075432716e+01 1.16 -7.693501171e+01 1.18 -7.414393348e+01 1.20 -7.244987726e+01 1.22 -7.151877388e+01 1.24 -7.067074471e+01 1.26 -6.944270895e+01 1.28 -6.787740481e+01 1.30 -6.612037481e+01 1.32 -6.414306772e+01 1.34 -6.180048018e+01 1.36 -5.910661127e+01 1.38 -5.626940384e+01 1.40 -5.347455897e+01 1.42 -5.070303368e+01 1.44 -4.782591542e+01 1.46 -4.470524649e+01 1.48 -4.127099067e+01 1.50 -3.754644387e+01 1.52 -3.363080282e+01 1.54 -2.964641598e+01 1.56 -2.564792935e+01 1.58 -2.158335842e+01 1.60 -1.734094366e+01 1.62 -1.289434575e+01 1.64 -8.365033126e+00 1.66 -4.543499145e+00 1.68 -2.031564791e+00 1.70 -5.095648332e-01 1.72 3.092468461e-01 1.74 6.538553441e-01 1.76 7.068784588e-01 1.78 6.069176264e-01 1.80 4.469280119e-01 1.82 2.683425023e-01 1.84 8.647021487e-02 1.86 -8.525473512e-02 1.88 -2.424135694e-01 1.90 -4.059976569e-01 1.92 -5.939721965e-01 1.94 -8.041631267e-01 1.96 -1.023426642e+00 1.98 -1.243201245e+00 2.00 -1.459253501e+00 2.02 -1.669826507e+00 2.04 -1.872907490e+00 2.06 -2.067342972e+00 2.08 -2.252867436e+00 2.10 -2.429472394e+00 2.12 -2.597092345e+00 2.14 -2.754717458e+00 2.16 -2.900397396e+00 2.18 -3.031902733e+00 2.20 -3.146353445e+00 2.22 -3.241960844e+00 2.24 -3.319417573e+00 2.26 -3.380445492e+00 2.28 -3.426689695e+00 2.30 -3.459622055e+00 2.32 -3.480744339e+00 2.34 -3.491512689e+00 2.36 -3.493329359e+00 2.38 -3.487424378e+00 2.40 -3.474727562e+00 2.42 -3.456056977e+00 2.44 -3.432270311e+00 2.46 -3.404248291e+00 2.48 -3.372927131e+00 2.50 -3.339233952e+00 2.52 -3.303571061e+00 2.54 -3.265985555e+00 2.56 -3.226501384e+00 2.58 -3.185228889e+00 2.60 -3.142519529e+00 2.62 -3.098554854e+00 2.64 -3.053513860e+00 2.66 -3.007845851e+00 2.68 -2.962087051e+00 2.70 -2.916818944e+00 2.72 -2.872568243e+00 2.74 -2.829586411e+00 2.76 -2.787499031e+00 2.78 -2.745182704e+00 2.80 -2.701146540e+00 2.82 -2.653625240e+00 2.84 -2.600830855e+00 2.86 -2.541249155e+00 2.88 -2.473897722e+00 2.90 -2.398496456e+00 2.92 -2.315496934e+00 2.94 -2.225846542e+00 2.96 -2.131372051e+00 2.98 -2.034229669e+00 3.00 -1.936281383e+00 3.02 -1.838987134e+00 3.04 -1.743467233e+00 3.06 -1.650763423e+00 3.08 -1.561890030e+00 3.10 -1.477664738e+00 3.12 -1.398800573e+00 3.14 -1.325897254e+00 3.16 -1.259415100e+00 3.18 -1.199631401e+00 3.20 -1.146452694e+00 3.22 -1.099395892e+00 3.24 -1.057722861e+00 3.26 -1.020501873e+00 3.28 -9.866672460e-01 3.30 -9.551126257e-01 3.32 -9.248069333e-01 3.34 -8.949111808e-01 3.36 -8.648829326e-01 3.38 -8.345048603e-01 3.40 -8.038580250e-01 3.42 -7.732868836e-01 3.44 -7.432310483e-01 3.46 -7.141109269e-01 3.48 -6.862549642e-01 3.50 -6.598621815e-01 3.52 -6.349983745e-01 3.54 -6.116158681e-01 3.56 -5.895878430e-01 3.58 -5.687667638e-01 3.60 -5.490271332e-01 3.62 -5.302458428e-01 3.64 -5.123076600e-01 3.66 -4.951359305e-01 3.68 -4.786650506e-01 3.70 -4.628288413e-01 3.72 -4.475604969e-01 3.74 -4.327927063e-01 3.76 -4.184577872e-01 3.78 -4.044877354e-01 3.80 -3.908145270e-01 3.82 -3.773702929e-01 3.84 -3.640876531e-01 3.86 -3.509055646e-01 3.88 -3.378117111e-01 3.90 -3.248186595e-01 3.92 -3.119395195e-01 3.94 -2.991871524e-01 3.96 -2.865742121e-01 3.98 -2.741132557e-01 4.00 -2.618167755e-01 4.02 -2.496970917e-01 4.04 -2.377662848e-01 4.06 -2.260360924e-01 4.08 -2.145179374e-01 4.10 -2.032227064e-01 4.12 -1.921606823e-01 4.14 -1.813314998e-01 4.16 -1.707182329e-01 4.18 -1.603016693e-01 4.20 -1.500652588e-01 4.22 -1.400101805e-01 4.24 -1.301429586e-01 4.26 -1.204691738e-01 4.28 -1.109932231e-01 4.30 -1.017186822e-01 4.32 -9.264793006e-02 4.34 -8.378248546e-02 4.36 -7.512297530e-02 4.38 -6.666933389e-02 4.40 -5.842110130e-02 4.42 -5.037764052e-02 4.44 -4.253868243e-02 4.46 -3.490665379e-02 4.48 -2.733925406e-02 4.50 -1.924225526e-02 4.52 -1.002349262e-02 4.54 8.070243280e-04 4.56 1.363673660e-02 4.58 2.875035430e-02 4.60 4.633030710e-02 4.62 6.645956632e-02 4.64 8.912581467e-02 4.66 1.142276541e-01 4.68 1.415809879e-01 4.70 1.709269881e-01 4.72 2.019390750e-01 4.74 2.342312679e-01 4.76 2.673636014e-01 4.78 3.008569005e-01 4.80 3.341912988e-01 4.82 3.667908496e-01 4.84 3.980504736e-01 4.86 4.273480815e-01 4.88 4.540569487e-01 4.90 4.775600845e-01 4.92 4.972657811e-01 4.94 5.126253852e-01 4.96 5.231518987e-01 4.98 5.284393870e-01 5.00 5.281828945e-01 5.02 5.221972417e-01 5.04 5.104369082e-01 5.06 4.930182113e-01 5.08 4.702291466e-01 5.10 4.425324579e-01 5.12 4.105659154e-01 5.14 3.751334382e-01 5.16 3.371856895e-01 5.18 2.977885406e-01 5.20 2.580763945e-01 5.22 2.192089569e-01 5.24 1.823479117e-01 5.26 1.484950304e-01 5.28 1.183950877e-01 5.30 9.249420683e-02 5.32 7.092610494e-02 5.34 5.353347193e-02 5.36 3.992194539e-02 5.38 2.953988181e-02 5.40 2.176845441e-02 5.42 1.600558748e-02 5.44 1.172819714e-02 5.46 8.524603952e-03 5.48 6.097983113e-03 5.50 4.248533406e-03 5.52 2.846195879e-03 5.54 1.803052296e-03 5.56 1.051887818e-03 5.58 5.363053273e-04 5.60 2.056728613e-04 5.62 1.408992976e-05 5.64 -7.893871657e-05 5.66 -1.075637029e-04 5.68 -9.904620996e-05 5.70 -7.374755302e-05 5.72 -4.548243532e-05 5.74 -2.238408285e-05 5.76 -7.797859647e-06 5.78 -1.303152721e-06 5.80 -4.492218359e-09 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