# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Mahata-A-Mukhopadhyay-T-Asle-Zaeem-M--Al-Fe # implementation = 2022--Mahata-A--Al-Fe--LAMMPS--ipr1 # composition = AlFe2 # 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 8.908094396e+02 0.80 8.148127827e+02 0.82 7.463336715e+02 0.84 6.845179800e+02 0.86 6.286210924e+02 0.88 5.769229879e+02 0.90 5.277896449e+02 0.92 4.817336064e+02 0.94 4.390298099e+02 0.96 3.997601164e+02 0.98 3.638751046e+02 1.00 3.312394184e+02 1.02 3.016647133e+02 1.04 2.749332914e+02 1.06 2.508147967e+02 1.08 2.290777423e+02 1.10 2.094972216e+02 1.12 1.918598208e+02 1.14 1.758738033e+02 1.16 1.607412833e+02 1.18 1.464381343e+02 1.20 1.330530651e+02 1.22 1.206239478e+02 1.24 1.091527339e+02 1.26 9.861666368e+01 1.28 8.897663572e+01 1.30 8.018339474e+01 1.32 7.218203190e+01 1.34 6.491520870e+01 1.36 5.832541951e+01 1.38 5.235653532e+01 1.40 4.695481534e+01 1.42 4.206952547e+01 1.44 3.765327911e+01 1.46 3.366218039e+01 1.48 3.005582842e+01 1.50 2.679722791e+01 1.52 2.385263944e+01 1.54 2.119139332e+01 1.56 1.878568472e+01 1.58 1.661036156e+01 1.60 1.464271390e+01 1.62 1.286226989e+01 1.64 1.125060179e+01 1.66 9.791143951e+00 1.68 8.469023381e+00 1.70 7.270903286e+00 1.72 6.184838871e+00 1.74 5.200127290e+00 1.76 4.307113689e+00 1.78 3.497068998e+00 1.80 2.762106839e+00 1.82 2.095115675e+00 1.84 1.489696808e+00 1.86 9.401012405e-01 1.88 4.411728579e-01 1.90 -1.170441735e-02 1.92 -4.226555129e-01 1.94 -7.953600655e-01 1.96 -1.133104713e+00 1.98 -1.438842290e+00 2.00 -1.715232050e+00 2.02 -1.964629824e+00 2.04 -2.188962333e+00 2.06 -2.389563623e+00 2.08 -2.568287258e+00 2.10 -2.726769560e+00 2.12 -2.866451224e+00 2.14 -2.988685300e+00 2.16 -3.094742108e+00 2.18 -3.185813903e+00 2.20 -3.263019284e+00 2.22 -3.327407368e+00 2.24 -3.379961737e+00 2.26 -3.421604171e+00 2.28 -3.453198186e+00 2.30 -3.475552369e+00 2.32 -3.489423542e+00 2.34 -3.495519749e+00 2.36 -3.494503102e+00 2.38 -3.486999646e+00 2.40 -3.473640776e+00 2.42 -3.455095999e+00 2.44 -3.432066815e+00 2.46 -3.405213046e+00 2.48 -3.374970761e+00 2.50 -3.341235314e+00 2.52 -3.303165545e+00 2.54 -3.261911822e+00 2.56 -3.218142912e+00 2.58 -3.172162349e+00 2.60 -3.124251825e+00 2.62 -3.074672513e+00 2.64 -3.023666327e+00 2.66 -2.971457099e+00 2.68 -2.918251699e+00 2.70 -2.864241090e+00 2.72 -2.809601318e+00 2.74 -2.754494456e+00 2.76 -2.699069484e+00 2.78 -2.643463126e+00 2.80 -2.587800636e+00 2.82 -2.532196540e+00 2.84 -2.476755332e+00 2.86 -2.421572136e+00 2.88 -2.366733323e+00 2.90 -2.312317099e+00 2.92 -2.258394049e+00 2.94 -2.205027659e+00 2.96 -2.152274799e+00 2.98 -2.100186186e+00 3.00 -2.048806809e+00 3.02 -1.998176338e+00 3.04 -1.948329502e+00 3.06 -1.899296450e+00 3.08 -1.851103079e+00 3.10 -1.803771360e+00 3.12 -1.757319623e+00 3.14 -1.711762845e+00 3.16 -1.667112900e+00 3.18 -1.623378811e+00 3.20 -1.580566974e+00 3.22 -1.538681375e+00 3.24 -1.497723788e+00 3.26 -1.457693965e+00 3.28 -1.418589808e+00 3.30 -1.380407536e+00 3.32 -1.343141839e+00 3.34 -1.306783761e+00 3.36 -1.271212115e+00 3.38 -1.235962483e+00 3.40 -1.200271881e+00 3.42 -1.163234993e+00 3.44 -1.124019810e+00 3.46 -1.082177914e+00 3.48 -1.038054881e+00 3.50 -9.932297978e-01 3.52 -9.508308174e-01 3.54 -9.156833576e-01 3.56 -8.924815252e-01 3.58 -8.721201093e-01 3.60 -8.522518846e-01 3.62 -8.328687347e-01 3.64 -8.139623287e-01 3.66 -7.955241551e-01 3.68 -7.775455546e-01 3.70 -7.600177487e-01 3.72 -7.429318677e-01 3.74 -7.262789752e-01 3.76 -7.100500913e-01 3.78 -6.942362138e-01 3.80 -6.788283377e-01 3.82 -6.638174723e-01 3.84 -6.491946580e-01 3.86 -6.349453466e-01 3.88 -6.209471003e-01 3.90 -6.068323955e-01 3.92 -5.919684465e-01 3.94 -5.753859165e-01 3.96 -5.555627972e-01 3.98 -5.299967645e-01 4.00 -4.945597078e-01 4.02 -4.428114798e-01 4.04 -3.659167951e-01 4.06 -2.550410707e-01 4.08 -1.121145321e-01 4.10 -2.114730794e-23 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