# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Fe-Ti-Mn # implementation = 2025--Sharifi-H--Fe-Ti-Mn--LAMMPS--ipr1 # composition = MnTi2 # 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 2025-07-01 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 1.271682028e+03 0.92 1.170517186e+03 0.94 1.077449550e+03 0.96 9.918548516e+02 0.98 9.130157313e+02 1.00 8.390075821e+02 1.02 7.692275738e+02 1.04 7.036785974e+02 1.06 6.423441020e+02 1.08 5.851772256e+02 1.10 5.320976224e+02 1.12 4.829925487e+02 1.14 4.377204713e+02 1.16 3.961160161e+02 1.18 3.579954098e+02 1.20 3.231618940e+02 1.22 2.914107793e+02 1.24 2.625339383e+02 1.26 2.363236594e+02 1.28 2.125758344e+02 1.30 1.910925006e+02 1.32 1.716837907e+02 1.34 1.541693496e+02 1.36 1.383792916e+02 1.38 1.241547664e+02 1.40 1.113482027e+02 1.42 9.982329200e+01 1.44 8.945476682e+01 1.46 8.012802517e+01 1.48 7.173864083e+01 1.50 6.419179545e+01 1.52 5.740166341e+01 1.54 5.129077066e+01 1.56 4.578934767e+01 1.58 4.083469145e+01 1.60 3.637054626e+01 1.62 3.234651245e+01 1.64 2.871748813e+01 1.66 2.544314701e+01 1.68 2.248745484e+01 1.70 1.981822438e+01 1.72 1.740670866e+01 1.74 1.522723153e+01 1.76 1.325685354e+01 1.78 1.147507117e+01 1.80 9.863547338e+00 1.82 8.405870688e+00 1.84 7.087340980e+00 1.86 5.894778246e+00 1.88 4.816353865e+00 1.90 3.841441136e+00 1.92 2.960483250e+00 1.94 2.164876828e+00 1.96 1.446869153e+00 1.98 7.994591309e-01 2.00 2.162892905e-01 2.02 -3.084270372e-01 2.04 -7.799625205e-01 2.06 -1.203123156e+00 2.08 -1.582287302e+00 2.10 -1.921430948e+00 2.12 -2.224172110e+00 2.14 -2.493809365e+00 2.16 -2.733349624e+00 2.18 -2.945533484e+00 2.20 -3.132858373e+00 2.22 -3.297599709e+00 2.24 -3.441830264e+00 2.26 -3.567437829e+00 2.28 -3.676141385e+00 2.30 -3.769505885e+00 2.32 -3.848955749e+00 2.34 -3.915787227e+00 2.36 -3.971179677e+00 2.38 -4.016205880e+00 2.40 -4.051841481e+00 2.42 -4.078973597e+00 2.44 -4.098408707e+00 2.46 -4.110868827e+00 2.48 -4.116974972e+00 2.50 -4.117281595e+00 2.52 -4.112228737e+00 2.54 -4.102322078e+00 2.56 -4.088023314e+00 2.58 -4.069781890e+00 2.60 -4.048006941e+00 2.62 -4.023069954e+00 2.64 -3.995308139e+00 2.66 -3.965027506e+00 2.68 -3.932505686e+00 2.70 -3.897994514e+00 2.72 -3.861722384e+00 2.74 -3.823896411e+00 2.76 -3.784704393e+00 2.78 -3.744316607e+00 2.80 -3.702887436e+00 2.82 -3.660556848e+00 2.84 -3.617451737e+00 2.86 -3.573687134e+00 2.88 -3.529367311e+00 2.90 -3.484586778e+00 2.92 -3.439431194e+00 2.94 -3.393978191e+00 2.96 -3.348298130e+00 2.98 -3.302454791e+00 3.00 -3.256505997e+00 3.02 -3.210495791e+00 3.04 -3.164361827e+00 3.06 -3.118090045e+00 3.08 -3.072180228e+00 3.10 -3.026388894e+00 3.12 -2.980742475e+00 3.14 -2.935270486e+00 3.16 -2.889999818e+00 3.18 -2.844954996e+00 3.20 -2.800158405e+00 3.22 -2.755630498e+00 3.24 -2.711389975e+00 3.26 -2.667453946e+00 3.28 -2.623838075e+00 3.30 -2.580556705e+00 3.32 -2.537622974e+00 3.34 -2.495048923e+00 3.36 -2.452845591e+00 3.38 -2.411023125e+00 3.40 -2.369590879e+00 3.42 -2.328557531e+00 3.44 -2.287931209e+00 3.46 -2.247719627e+00 3.48 -2.207930231e+00 3.50 -2.168570361e+00 3.52 -2.129647416e+00 3.54 -2.091169025e+00 3.56 -2.053143208e+00 3.58 -2.015578544e+00 3.60 -1.978484318e+00 3.62 -1.941870642e+00 3.64 -1.905748563e+00 3.66 -1.870130123e+00 3.68 -1.835028378e+00 3.70 -1.800457355e+00 3.72 -1.766431950e+00 3.74 -1.732967745e+00 3.76 -1.700080748e+00 3.78 -1.667787048e+00 3.80 -1.636102402e+00 3.82 -1.605041765e+00 3.84 -1.574618782e+00 3.86 -1.544845285e+00 3.88 -1.515730825e+00 3.90 -1.487282285e+00 3.92 -1.459503600e+00 3.94 -1.432395632e+00 3.96 -1.405956191e+00 3.98 -1.380180232e+00 4.00 -1.355060184e+00 4.02 -1.330586409e+00 4.04 -1.306747734e+00 4.06 -1.283532014e+00 4.08 -1.260926682e+00 4.10 -1.238919242e+00 4.12 -1.217497664e+00 4.14 -1.196650662e+00 4.16 -1.176367846e+00 4.18 -1.156639737e+00 4.20 -1.137457665e+00 4.22 -1.118813569e+00 4.24 -1.100699719e+00 4.26 -1.081826884e+00 4.28 -1.035581278e+00 4.30 -8.799541422e-01 4.32 -5.034630603e-01 4.34 -4.033440391e-01 4.36 -3.939719416e-01 4.38 -3.847685874e-01 4.40 -3.757328815e-01 4.42 -3.668636777e-01 4.44 -3.581597632e-01 4.46 -3.496198529e-01 4.48 -3.412425879e-01 4.50 -3.330265384e-01 4.52 -3.249702075e-01 4.54 -3.170720353e-01 4.56 -3.093304034e-01 4.58 -3.017436399e-01 4.60 -2.943100234e-01 4.62 -2.870277873e-01 4.64 -2.798951240e-01 4.66 -2.729101885e-01 4.68 -2.660711023e-01 4.70 -2.593759569e-01 4.72 -2.528228172e-01 4.74 -2.464097247e-01 4.76 -2.401347006e-01 4.78 -2.339957489e-01 4.80 -2.279908588e-01 4.82 -2.221180077e-01 4.84 -2.163751637e-01 4.86 -2.107602879e-01 4.88 -2.052713368e-01 4.90 -1.999062641e-01 4.92 -1.941578152e-01 4.94 -1.817271655e-01 4.96 -1.471833847e-01 4.98 -7.522419258e-02 5.00 -1.741040367e-24 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