# 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 = 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 nan 0.90 -1.614768706e+02 0.92 -1.579898282e+02 0.94 -1.518251563e+02 0.96 -1.432852112e+02 0.98 -1.353198035e+02 1.00 -1.296836182e+02 1.02 -1.255960478e+02 1.04 -1.213168632e+02 1.06 -1.164517514e+02 1.08 -1.117430442e+02 1.10 -1.071309740e+02 1.12 -1.019100617e+02 1.14 -9.579325663e+01 1.16 -8.896650420e+01 1.18 -8.237868531e+01 1.20 -7.727712951e+01 1.22 -7.402124200e+01 1.24 -7.192164057e+01 1.26 -7.012691630e+01 1.28 -6.821196253e+01 1.30 -6.609896962e+01 1.32 -6.375414095e+01 1.34 -6.117983310e+01 1.36 -5.862346067e+01 1.38 -5.642175002e+01 1.40 -5.462220733e+01 1.42 -5.289930197e+01 1.44 -5.092051093e+01 1.46 -4.856197583e+01 1.48 -4.587635329e+01 1.50 -4.293966755e+01 1.52 -3.982811003e+01 1.54 -3.657094045e+01 1.56 -3.304814316e+01 1.58 -2.900185288e+01 1.60 -2.426620324e+01 1.62 -1.896694444e+01 1.64 -1.342702262e+01 1.66 -8.340981891e+00 1.68 -4.080202646e+00 1.70 -1.208903088e+00 1.72 4.835971353e-01 1.74 1.319392263e+00 1.76 1.591493670e+00 1.78 1.542691973e+00 1.80 1.348640449e+00 1.82 1.119869887e+00 1.84 8.960559882e-01 1.86 6.595475739e-01 1.88 3.960056209e-01 1.90 1.186237061e-01 1.92 -1.569810899e-01 1.94 -4.225378062e-01 1.96 -6.752074833e-01 1.98 -9.158568398e-01 2.00 -1.147189590e+00 2.02 -1.371709873e+00 2.04 -1.589199331e+00 2.06 -1.798362049e+00 2.08 -1.997453808e+00 2.10 -2.184767316e+00 2.12 -2.359124208e+00 2.14 -2.520032809e+00 2.16 -2.667258642e+00 2.18 -2.799857488e+00 2.20 -2.916198766e+00 2.22 -3.015088604e+00 2.24 -3.096982692e+00 2.26 -3.162819688e+00 2.28 -3.213938921e+00 2.30 -3.252003323e+00 2.32 -3.278596746e+00 2.34 -3.295179604e+00 2.36 -3.303156825e+00 2.38 -3.303799874e+00 2.40 -3.298177120e+00 2.42 -3.287350979e+00 2.44 -3.272425142e+00 2.46 -3.254472310e+00 2.48 -3.234545787e+00 2.50 -3.213628604e+00 2.52 -3.192128360e+00 2.54 -3.170115927e+00 2.56 -3.147688117e+00 2.58 -3.124971883e+00 2.60 -3.102188049e+00 2.62 -3.079568024e+00 2.64 -3.057358811e+00 2.66 -3.035710697e+00 2.68 -3.014350539e+00 2.70 -2.992198851e+00 2.72 -2.967860224e+00 2.74 -2.939806260e+00 2.76 -2.906538900e+00 2.78 -2.866808829e+00 2.80 -2.819653976e+00 2.82 -2.764548296e+00 2.84 -2.701440504e+00 2.86 -2.631032838e+00 2.88 -2.554546561e+00 2.90 -2.473186281e+00 2.92 -2.388124516e+00 2.94 -2.300571809e+00 2.96 -2.211709367e+00 2.98 -2.122683761e+00 3.00 -2.034572994e+00 3.02 -1.948345050e+00 3.04 -1.864842098e+00 3.06 -1.784883235e+00 3.08 -1.709321221e+00 3.10 -1.639232409e+00 3.12 -1.575731250e+00 3.14 -1.519713366e+00 3.16 -1.471801132e+00 3.18 -1.432270128e+00 3.20 -1.400794421e+00 3.22 -1.376335705e+00 3.24 -1.357336663e+00 3.26 -1.341875587e+00 3.28 -1.327814182e+00 3.30 -1.313014938e+00 3.32 -1.295599115e+00 3.34 -1.274191647e+00 3.36 -1.248152716e+00 3.38 -1.217603222e+00 3.40 -1.183234069e+00 3.42 -1.146075303e+00 3.44 -1.107277068e+00 3.46 -1.067898168e+00 3.48 -1.028758435e+00 3.50 -9.903711279e-01 3.52 -9.529454184e-01 3.54 -9.164367892e-01 3.56 -8.806264298e-01 3.58 -8.452968213e-01 3.60 -8.103608623e-01 3.62 -7.757478067e-01 3.64 -7.413944662e-01 3.66 -7.072622182e-01 3.68 -6.733203473e-01 3.70 -6.395398270e-01 3.72 -6.058929285e-01 3.74 -5.723533607e-01 3.76 -5.388963303e-01 3.78 -5.054985296e-01 3.80 -4.721384712e-01 3.82 -4.387966665e-01 3.84 -4.054562175e-01 3.86 -3.721098792e-01 3.88 -3.388130470e-01 3.90 -3.056558589e-01 3.92 -2.727331703e-01 3.94 -2.401321729e-01 3.96 -2.079285632e-01 3.98 -1.769627953e-01 4.00 -1.491772319e-01 4.02 -1.262035984e-01 4.04 -1.092343865e-01 4.06 -9.903581043e-02 4.08 -9.596581409e-02 4.10 -9.999672515e-02 4.12 -1.107430256e-01 4.14 -1.274898264e-01 4.16 -1.492288451e-01 4.18 -1.747075171e-01 4.20 -2.024816339e-01 4.22 -2.309855408e-01 4.24 -2.585781823e-01 4.26 -2.836023684e-01 4.28 -3.044543367e-01 4.30 -3.196560765e-01 4.32 -3.279329557e-01 4.34 -3.282898536e-01 4.36 -3.200865712e-01 4.38 -3.031052558e-01 4.40 -2.776069083e-01 4.42 -2.443682274e-01 4.44 -2.046889421e-01 4.46 -1.603609524e-01 4.48 -1.131307936e-01 4.50 -6.327978864e-02 4.52 -1.104557524e-02 4.54 4.303435501e-02 4.56 9.853468760e-02 4.58 1.554534996e-01 4.60 2.143379324e-01 4.62 2.762799702e-01 4.64 3.427684392e-01 4.66 4.154189750e-01 4.68 4.956438233e-01 4.70 5.843449013e-01 4.72 6.817048862e-01 4.74 7.871152324e-01 4.76 8.992282829e-01 4.78 1.016098166e+00 4.80 1.135350081e+00 4.82 1.254330871e+00 4.84 1.370225990e+00 4.86 1.480158313e+00 4.88 1.581279536e+00 4.90 1.670847630e+00 4.92 1.746301404e+00 4.94 1.805329479e+00 4.96 1.845939944e+00 4.98 1.866524620e+00 5.00 1.865925504e+00 5.02 1.843494770e+00 5.04 1.799151914e+00 5.06 1.733398141e+00 5.08 1.647374415e+00 5.10 1.542911936e+00 5.12 1.422531647e+00 5.14 1.289406924e+00 5.16 1.147283713e+00 5.18 1.000351853e+00 5.20 8.530564220e-01 5.22 7.099209995e-01 5.24 5.754464832e-01 5.26 4.534706224e-01 5.28 3.467845409e-01 5.30 2.569690694e-01 5.32 1.843453194e-01 5.34 1.280666336e-01 5.36 8.634370090e-02 5.38 5.677317974e-02 5.40 3.670847042e-02 5.42 2.360451511e-02 5.44 1.527419109e-02 5.46 1.002238758e-02 5.48 6.660234131e-03 5.50 4.431136772e-03 5.52 2.895298411e-03 5.54 1.813087677e-03 5.56 1.053125256e-03 5.58 5.363261264e-04 5.60 2.057336980e-04 5.62 1.422664219e-05 5.64 -7.878832693e-05 5.66 -1.074373081e-04 5.68 -9.896202020e-05 5.70 -7.370450778e-05 5.72 -4.546651152e-05 5.74 -2.238027678e-05 5.76 -7.797404665e-06 5.78 -1.303140213e-06 5.80 -4.492218168e-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