# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--OBrien-C-J-Barr-C-M-Price-P-M-et-al--Pt-Au # implementation = 2017--OBrien-C-J--Pt-Au--LAMMPS--ipr1 # composition = AuPt2 # 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 3.603348454e+03 0.92 3.261832507e+03 0.94 2.954336982e+03 0.96 2.677241947e+03 0.98 2.427361085e+03 1.00 2.201791484e+03 1.02 1.997975336e+03 1.04 1.813662456e+03 1.06 1.646897006e+03 1.08 1.495914876e+03 1.10 1.359130246e+03 1.12 1.235113736e+03 1.14 1.122593436e+03 1.16 1.020469096e+03 1.18 9.277761497e+02 1.20 8.436273264e+02 1.22 7.672021828e+02 1.24 6.977550006e+02 1.26 6.346038804e+02 1.28 5.771550067e+02 1.30 5.248898596e+02 1.32 4.773370971e+02 1.34 4.340781608e+02 1.36 3.947095769e+02 1.38 3.588690646e+02 1.40 3.262387007e+02 1.42 2.965290948e+02 1.44 2.694726916e+02 1.46 2.448278633e+02 1.48 2.223822784e+02 1.50 2.019377011e+02 1.52 1.833130949e+02 1.54 1.663414987e+02 1.56 1.508714628e+02 1.58 1.367751227e+02 1.60 1.239315569e+02 1.62 1.122309322e+02 1.64 1.015673630e+02 1.66 9.184613563e+01 1.68 8.298423348e+01 1.70 7.491239283e+01 1.72 6.756027505e+01 1.74 6.086425182e+01 1.76 5.476744275e+01 1.78 4.921560505e+01 1.80 4.416713036e+01 1.82 3.958056293e+01 1.84 3.541253338e+01 1.86 3.162123413e+01 1.88 2.816863096e+01 1.90 2.502053545e+01 1.92 2.215116840e+01 1.94 1.953768665e+01 1.96 1.716255439e+01 1.98 1.501036537e+01 2.00 1.306187344e+01 2.02 1.129754749e+01 2.04 9.709960064e+00 2.06 8.279125507e+00 2.08 6.989430385e+00 2.10 5.824992641e+00 2.12 4.774687635e+00 2.14 3.831095459e+00 2.16 2.985176972e+00 2.18 2.227324723e+00 2.20 1.550199082e+00 2.22 9.474053774e-01 2.24 4.016450178e-01 2.26 -1.000309880e-01 2.28 -5.592236049e-01 2.30 -9.778430878e-01 2.32 -1.358786386e+00 2.34 -1.704765059e+00 2.36 -2.018527450e+00 2.38 -2.302374391e+00 2.40 -2.557660976e+00 2.42 -2.786014563e+00 2.44 -2.988983496e+00 2.46 -3.168379221e+00 2.48 -3.326738603e+00 2.50 -3.463373354e+00 2.52 -3.583021351e+00 2.54 -3.687099144e+00 2.56 -3.776613838e+00 2.58 -3.852221136e+00 2.60 -3.914382749e+00 2.62 -3.963477075e+00 2.64 -3.999460802e+00 2.66 -4.022872188e+00 2.68 -4.037475754e+00 2.70 -4.038994347e+00 2.72 -4.030116596e+00 2.74 -4.011707823e+00 2.76 -3.984847028e+00 2.78 -3.951083134e+00 2.80 -3.911316598e+00 2.82 -3.866065684e+00 2.84 -3.815978991e+00 2.86 -3.761748072e+00 2.88 -3.704042899e+00 2.90 -3.643433079e+00 2.92 -3.580321572e+00 2.94 -3.516291011e+00 2.96 -3.449376049e+00 2.98 -3.380201346e+00 3.00 -3.310623427e+00 3.02 -3.240551494e+00 3.04 -3.169649435e+00 3.06 -3.098149453e+00 3.08 -3.026125401e+00 3.10 -2.952946066e+00 3.12 -2.878209131e+00 3.14 -2.802085963e+00 3.16 -2.725323901e+00 3.18 -2.648756521e+00 3.20 -2.573121461e+00 3.22 -2.499022806e+00 3.24 -2.426911935e+00 3.26 -2.357079774e+00 3.28 -2.289657208e+00 3.30 -2.225118621e+00 3.32 -2.163329756e+00 3.34 -2.104689556e+00 3.36 -2.044897187e+00 3.38 -1.985878087e+00 3.40 -1.927426579e+00 3.42 -1.869607159e+00 3.44 -1.812532220e+00 3.46 -1.756286910e+00 3.48 -1.700580475e+00 3.50 -1.645983396e+00 3.52 -1.592240499e+00 3.54 -1.541058354e+00 3.56 -1.491140417e+00 3.58 -1.442482644e+00 3.60 -1.395078855e+00 3.62 -1.348920568e+00 3.64 -1.303997208e+00 3.66 -1.260296337e+00 3.68 -1.217803853e+00 3.70 -1.176504186e+00 3.72 -1.136380460e+00 3.74 -1.097414652e+00 3.76 -1.059587765e+00 3.78 -1.022879923e+00 3.80 -9.872705367e-01 3.82 -9.527384014e-01 3.84 -9.192618021e-01 3.86 -8.868186238e-01 3.88 -8.553864282e-01 3.90 -8.249425440e-01 3.92 -7.954638439e-01 3.94 -7.670736426e-01 3.96 -7.401270608e-01 3.98 -7.141047125e-01 4.00 -6.888670822e-01 4.02 -6.638057723e-01 4.04 -6.395266570e-01 4.06 -6.160587756e-01 4.08 -5.933805089e-01 4.10 -5.714697739e-01 4.12 -5.503047866e-01 4.14 -5.298640837e-01 4.16 -5.101265428e-01 4.18 -4.910714021e-01 4.20 -4.726782804e-01 4.22 -4.549271783e-01 4.24 -4.377984822e-01 4.26 -4.212729988e-01 4.28 -4.053319657e-01 4.30 -3.899569839e-01 4.32 -3.751301327e-01 4.34 -3.608305657e-01 4.36 -3.469047728e-01 4.38 -3.330701949e-01 4.40 -3.191562976e-01 4.42 -3.050993244e-01 4.44 -2.909148283e-01 4.46 -2.766753502e-01 4.48 -2.624907563e-01 4.50 -2.485006932e-01 4.52 -2.348788777e-01 4.54 -2.216097661e-01 4.56 -2.087855339e-01 4.58 -1.968631091e-01 4.60 -1.862000256e-01 4.62 -1.768386464e-01 4.64 -1.688156878e-01 4.66 -1.621065150e-01 4.68 -1.566029492e-01 4.70 -1.520823506e-01 4.72 -1.482997691e-01 4.74 -1.450555452e-01 4.76 -1.421779809e-01 4.78 -1.395228534e-01 4.80 -1.369601744e-01 4.82 -1.344002473e-01 4.84 -1.319311981e-01 4.86 -1.296231009e-01 4.88 -1.275270694e-01 4.90 -1.256787664e-01 4.92 -1.241014611e-01 4.94 -1.228083226e-01 4.96 -1.218070105e-01 4.98 -1.211761971e-01 5.00 -1.208817693e-01 5.02 -1.207434598e-01 5.04 -1.205775562e-01 5.06 -1.202203011e-01 5.08 -1.195465188e-01 5.10 -1.185194713e-01 5.12 -1.171588383e-01 5.14 -1.155228007e-01 5.16 -1.137000691e-01 5.18 -1.117208814e-01 5.20 -1.094609939e-01 5.22 -1.068052351e-01 5.24 -1.036820722e-01 5.26 -1.001024807e-01 5.28 -9.621978648e-02 5.30 -9.220005991e-02 5.32 -8.817866774e-02 5.34 -8.423718432e-02 5.36 -8.042371179e-02 5.38 -7.676265651e-02 5.40 -7.326286323e-02 5.42 -6.992352106e-02 5.44 -6.673764741e-02 5.46 -6.369359280e-02 5.48 -6.077532230e-02 5.50 -5.796224766e-02 5.52 -5.523714587e-02 5.54 -5.260595621e-02 5.56 -5.007750553e-02 5.58 -4.765800485e-02 5.60 -4.535118447e-02 5.62 -4.315844888e-02 5.64 -4.083174063e-02 5.66 -3.468858565e-02 5.68 -2.338736847e-02 5.70 -1.117924156e-02 5.72 -2.927103912e-03 5.74 -1.053665765e-04 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