# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Jeong-G-U-Park-C-S-Do-H-S-et-al--Pd-Fe # implementation = 2018--Jeong-G-U--Pd-Fe--LAMMPS--ipr1 # composition = Fe2Pd # 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 2.529508287e+02 0.86 2.390039119e+02 0.88 2.257079263e+02 0.90 2.130385911e+02 0.92 2.009721217e+02 0.94 1.894852543e+02 0.96 1.785552664e+02 0.98 1.681599929e+02 1.00 1.582778399e+02 1.02 1.488877942e+02 1.04 1.399694308e+02 1.06 1.315029179e+02 1.08 1.234690183e+02 1.10 1.158490907e+02 1.12 1.086250873e+02 1.14 1.017795506e+02 1.16 9.529560849e+01 1.18 8.915696827e+01 1.20 8.334790876e+01 1.22 7.785327205e+01 1.24 7.265845402e+01 1.26 6.774939413e+01 1.28 6.311256446e+01 1.30 5.873495829e+01 1.32 5.460407808e+01 1.34 5.070792309e+01 1.36 4.703497675e+01 1.38 4.357419361e+01 1.40 4.031498634e+01 1.42 3.724721242e+01 1.44 3.436116086e+01 1.46 3.164753886e+01 1.48 2.909745858e+01 1.50 2.670242385e+01 1.52 2.445431707e+01 1.54 2.234538626e+01 1.56 2.036823219e+01 1.58 1.851579578e+01 1.60 1.678134567e+01 1.62 1.515846602e+01 1.64 1.364104454e+01 1.66 1.222326082e+01 1.68 1.089957485e+01 1.70 9.664715958e+00 1.72 8.513671838e+00 1.74 7.441678042e+00 1.76 6.444207669e+00 1.78 5.516961388e+00 1.80 4.655857745e+00 1.82 3.857023781e+00 1.84 3.116785943e+00 1.86 2.431661290e+00 1.88 1.798349001e+00 1.90 1.213722169e+00 1.92 6.748198878e-01 1.94 1.788396202e-01 1.96 -2.768701521e-01 1.98 -6.948170073e-01 2.00 -1.077371389e+00 2.02 -1.426773152e+00 2.04 -1.745137851e+00 2.06 -2.034462773e+00 2.08 -2.296632734e+00 2.10 -2.533425636e+00 2.12 -2.746517781e+00 2.14 -2.937488982e+00 2.16 -3.107827437e+00 2.18 -3.258934402e+00 2.20 -3.392128661e+00 2.22 -3.508760622e+00 2.24 -3.611037811e+00 2.26 -3.698306619e+00 2.28 -3.771459395e+00 2.30 -3.832197737e+00 2.32 -3.881428691e+00 2.34 -3.920002969e+00 2.36 -3.948718026e+00 2.38 -3.968320995e+00 2.40 -3.979511476e+00 2.42 -3.982944200e+00 2.44 -3.979231565e+00 2.46 -3.968946043e+00 2.48 -3.952622485e+00 2.50 -3.930760305e+00 2.52 -3.903825565e+00 2.54 -3.872252960e+00 2.56 -3.836447711e+00 2.58 -3.796787367e+00 2.60 -3.753623526e+00 2.62 -3.707283475e+00 2.64 -3.658071759e+00 2.66 -3.606271682e+00 2.68 -3.552146737e+00 2.70 -3.495936197e+00 2.72 -3.435388492e+00 2.74 -3.356898673e+00 2.76 -3.276757358e+00 2.78 -3.215163572e+00 2.80 -3.152481688e+00 2.82 -3.088871841e+00 2.84 -3.024484128e+00 2.86 -2.959459618e+00 2.88 -2.893931310e+00 2.90 -2.828025059e+00 2.92 -2.761860446e+00 2.94 -2.695551619e+00 2.96 -2.629208055e+00 2.98 -2.562935288e+00 3.00 -2.496835550e+00 3.02 -2.431008345e+00 3.04 -2.365550930e+00 3.06 -2.300558706e+00 3.08 -2.236125494e+00 3.10 -2.172343689e+00 3.12 -2.109304295e+00 3.14 -2.047096811e+00 3.16 -1.985808985e+00 3.18 -1.925526415e+00 3.20 -1.866332021e+00 3.22 -1.808305376e+00 3.24 -1.751521924e+00 3.26 -1.696052111e+00 3.28 -1.641960445e+00 3.30 -1.589304523e+00 3.32 -1.538134073e+00 3.34 -1.488490047e+00 3.36 -1.440403808e+00 3.38 -1.393896460e+00 3.40 -1.348978354e+00 3.42 -1.305648814e+00 3.44 -1.263896097e+00 3.46 -1.223697606e+00 3.48 -1.185020365e+00 3.50 -1.147821735e+00 3.52 -1.112050360e+00 3.54 -1.077647304e+00 3.56 -1.044547348e+00 3.58 -1.012680386e+00 3.60 -9.819728816e-01 3.62 -9.523493311e-01 3.64 -9.237336785e-01 3.66 -8.960506462e-01 3.68 -8.692269397e-01 3.70 -8.431922976e-01 3.72 -8.178803669e-01 3.74 -7.932293945e-01 3.76 -7.691827310e-01 3.78 -7.456891560e-01 3.80 -7.227030381e-01 3.82 -7.001438891e-01 3.84 -6.744820841e-01 3.86 -6.301061897e-01 3.88 -5.524906987e-01 3.90 -4.920950501e-01 3.92 -4.748393951e-01 3.94 -4.578049820e-01 3.96 -4.409942696e-01 3.98 -4.244113666e-01 4.00 -4.080621413e-01 4.02 -3.919543240e-01 4.04 -3.760975929e-01 4.06 -3.605036402e-01 4.08 -3.451862068e-01 4.10 -3.301610787e-01 4.12 -3.154460328e-01 4.14 -3.010607225e-01 4.16 -2.870264914e-01 4.18 -2.733661057e-01 4.20 -2.601033965e-01 4.22 -2.472628081e-01 4.24 -2.348688509e-01 4.26 -2.229454656e-01 4.28 -2.115153120e-01 4.30 -2.005990032e-01 4.32 -1.902143161e-01 4.34 -1.803754156e-01 4.36 -1.710921366e-01 4.38 -1.623693709e-01 4.40 -1.542066054e-01 4.42 -1.462303810e-01 4.44 -1.339917808e-01 4.46 -1.070030316e-01 4.48 -5.481126649e-02 4.50 -4.965157449e-23 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