# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2026--Park-J-H-Jo-H-J-Ahn-H-H-et-al--Fe-Cu-As # implementation = 2026--Park-J-H--Fe-Cu-As--LAMMPS--ipr1 # composition = AsFe2 # 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 2026-06-16 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 2.085477577e+02 0.80 1.967192436e+02 0.82 1.854837099e+02 0.84 1.748143647e+02 0.86 1.646854846e+02 0.88 1.550723809e+02 0.90 1.459513669e+02 0.92 1.372997238e+02 0.94 1.290956688e+02 0.96 1.213183229e+02 0.98 1.139476791e+02 1.00 1.069645714e+02 1.02 1.003506450e+02 1.04 9.408832652e+01 1.06 8.816079509e+01 1.08 8.255195459e+01 1.10 7.724640625e+01 1.12 7.222942218e+01 1.14 6.748691970e+01 1.16 6.300543636e+01 1.18 5.877210584e+01 1.20 5.477463450e+01 1.22 5.100127877e+01 1.24 4.744082322e+01 1.26 4.408255940e+01 1.28 4.091626535e+01 1.30 3.793218590e+01 1.32 3.512101353e+01 1.34 3.247386997e+01 1.36 2.998228849e+01 1.38 2.763819672e+01 1.40 2.543390019e+01 1.42 2.336206640e+01 1.44 2.141570952e+01 1.46 1.958817563e+01 1.48 1.787312854e+01 1.50 1.626453610e+01 1.52 1.475665707e+01 1.54 1.334402848e+01 1.56 1.202145348e+01 1.58 1.078398962e+01 1.60 9.626937676e+00 1.62 8.545830808e+00 1.64 7.536424227e+00 1.66 6.594685238e+00 1.68 5.716783682e+00 1.70 4.899082771e+00 1.72 4.138130291e+00 1.74 3.430650157e+00 1.76 2.773534327e+00 1.78 2.163835028e+00 1.80 1.598757328e+00 1.82 1.075651998e+00 1.84 5.920086847e-01 1.86 1.454493610e-01 1.88 -2.662779377e-01 1.90 -6.453051164e-01 1.92 -9.936497648e-01 1.94 -1.313220655e+00 1.96 -1.605823716e+00 1.98 -1.873216274e+00 2.00 -2.117067179e+00 2.02 -2.338628219e+00 2.04 -2.539503483e+00 2.06 -2.721051589e+00 2.08 -2.884554661e+00 2.10 -3.031222159e+00 2.12 -3.162194543e+00 2.14 -3.278546773e+00 2.16 -3.381291641e+00 2.18 -3.471382959e+00 2.20 -3.549718595e+00 2.22 -3.617143374e+00 2.24 -3.674451838e+00 2.26 -3.722390884e+00 2.28 -3.761662270e+00 2.30 -3.792925011e+00 2.32 -3.816797657e+00 2.34 -3.833860462e+00 2.36 -3.844657452e+00 2.38 -3.849698391e+00 2.40 -3.849471843e+00 2.42 -3.844961192e+00 2.44 -3.837981418e+00 2.46 -3.825405434e+00 2.48 -3.808202646e+00 2.50 -3.787680460e+00 2.52 -3.764156184e+00 2.54 -3.737925547e+00 2.56 -3.709263944e+00 2.58 -3.678427609e+00 2.60 -3.645654732e+00 2.62 -3.611166520e+00 2.64 -3.575168198e+00 2.66 -3.537849967e+00 2.68 -3.499387904e+00 2.70 -3.459944818e+00 2.72 -3.419671062e+00 2.74 -3.378705303e+00 2.76 -3.337175243e+00 2.78 -3.295198314e+00 2.80 -3.252882323e+00 2.82 -3.210326069e+00 2.84 -3.167619928e+00 2.86 -3.124846397e+00 2.88 -3.082080617e+00 2.90 -3.039390861e+00 2.92 -2.996838998e+00 2.94 -2.954480928e+00 2.96 -2.912366994e+00 2.98 -2.870542366e+00 3.00 -2.829047414e+00 3.02 -2.787918044e+00 3.04 -2.747186025e+00 3.06 -2.706879293e+00 3.08 -2.667022238e+00 3.10 -2.627635969e+00 3.12 -2.588738571e+00 3.14 -2.550345341e+00 3.16 -2.512469007e+00 3.18 -2.475119940e+00 3.20 -2.438306348e+00 3.22 -2.402034457e+00 3.24 -2.366308685e+00 3.26 -2.331131800e+00 3.28 -2.296505067e+00 3.30 -2.262428393e+00 3.32 -2.228900453e+00 3.34 -2.195918809e+00 3.36 -2.163480031e+00 3.38 -2.131579629e+00 3.40 -2.099200757e+00 3.42 -2.057235608e+00 3.44 -1.988889038e+00 3.46 -1.904886555e+00 3.48 -1.876653727e+00 3.50 -1.852459008e+00 3.52 -1.828598516e+00 3.54 -1.805066942e+00 3.56 -1.781858822e+00 3.58 -1.758968566e+00 3.60 -1.736390485e+00 3.62 -1.714118824e+00 3.64 -1.692147786e+00 3.66 -1.670471554e+00 3.68 -1.649084310e+00 3.70 -1.627980258e+00 3.72 -1.607153637e+00 3.74 -1.586598738e+00 3.76 -1.566309917e+00 3.78 -1.546281607e+00 3.80 -1.526508328e+00 3.82 -1.506984697e+00 3.84 -1.487705434e+00 3.86 -1.468665374e+00 3.88 -1.449859464e+00 3.90 -1.431282777e+00 3.92 -1.409611588e+00 3.94 -1.342341960e+00 3.96 -1.118305795e+00 3.98 -6.019142259e-01 4.00 -3.185434849e-22 4.02 0.000000000e+00 4.04 0.000000000e+00 4.06 0.000000000e+00 4.08 0.000000000e+00 4.10 0.000000000e+00 4.12 0.000000000e+00 4.14 0.000000000e+00 4.16 0.000000000e+00 4.18 0.000000000e+00 4.20 0.000000000e+00 4.22 0.000000000e+00 4.24 0.000000000e+00 4.26 0.000000000e+00 4.28 0.000000000e+00 4.30 0.000000000e+00 4.32 0.000000000e+00 4.34 0.000000000e+00 4.36 0.000000000e+00 4.38 0.000000000e+00 4.40 0.000000000e+00 4.42 0.000000000e+00 4.44 0.000000000e+00 4.46 0.000000000e+00 4.48 0.000000000e+00 4.50 0.000000000e+00 4.52 0.000000000e+00 4.54 0.000000000e+00 4.56 0.000000000e+00 4.58 0.000000000e+00 4.60 0.000000000e+00 4.62 0.000000000e+00 4.64 0.000000000e+00 4.66 0.000000000e+00 4.68 0.000000000e+00 4.70 0.000000000e+00 4.72 0.000000000e+00 4.74 0.000000000e+00 4.76 0.000000000e+00 4.78 0.000000000e+00 4.80 0.000000000e+00 4.82 0.000000000e+00 4.84 0.000000000e+00 4.86 0.000000000e+00 4.88 0.000000000e+00 4.90 0.000000000e+00 4.92 0.000000000e+00 4.94 0.000000000e+00 4.96 0.000000000e+00 4.98 0.000000000e+00 5.00 0.000000000e+00 5.02 0.000000000e+00 5.04 0.000000000e+00 5.06 0.000000000e+00 5.08 0.000000000e+00 5.10 0.000000000e+00 5.12 0.000000000e+00 5.14 0.000000000e+00 5.16 0.000000000e+00 5.18 0.000000000e+00 5.20 0.000000000e+00 5.22 0.000000000e+00 5.24 0.000000000e+00 5.26 0.000000000e+00 5.28 0.000000000e+00 5.30 0.000000000e+00 5.32 0.000000000e+00 5.34 0.000000000e+00 5.36 0.000000000e+00 5.38 0.000000000e+00 5.40 0.000000000e+00 5.42 0.000000000e+00 5.44 0.000000000e+00 5.46 0.000000000e+00 5.48 0.000000000e+00 5.50 0.000000000e+00 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