# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Co-Ti-Mn # implementation = 2025--Sharifi-H--Co-Ti-Mn--LAMMPS--ipr1 # composition = CoTi2 # 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 1.069735910e+02 0.92 1.015507241e+02 0.94 9.668120439e+01 0.96 9.232032787e+01 0.98 8.835609416e+01 1.00 8.486828799e+01 1.02 8.297681287e+01 1.04 8.235324430e+01 1.06 8.246851303e+01 1.08 8.293056065e+01 1.10 8.345622866e+01 1.12 8.384812757e+01 1.14 8.397574530e+01 1.16 8.376006555e+01 1.18 8.316113023e+01 1.20 8.216802758e+01 1.22 8.079088699e+01 1.24 7.905453642e+01 1.26 7.699351772e+01 1.28 7.464821746e+01 1.30 7.206190650e+01 1.32 6.927851414e+01 1.34 6.634099579e+01 1.36 6.329017375e+01 1.38 6.016395424e+01 1.40 5.699683872e+01 1.42 5.381966335e+01 1.44 5.065951310e+01 1.46 4.753976517e+01 1.48 4.448022712e+01 1.50 4.149734130e+01 1.52 3.860443194e+01 1.54 3.581197849e+01 1.56 3.312790064e+01 1.58 3.055784444e+01 1.60 2.810546247e+01 1.62 2.577268165e+01 1.64 2.355995518e+01 1.66 2.146649613e+01 1.68 1.949049101e+01 1.70 1.762929295e+01 1.72 1.587959449e+01 1.74 1.423758044e+01 1.76 1.269906190e+01 1.78 1.125959237e+01 1.80 9.914567319e+00 1.82 8.659309175e+00 1.84 7.489137624e+00 1.86 6.399427450e+00 1.88 5.385655765e+00 1.90 4.443439528e+00 1.92 3.568564515e+00 1.94 2.757006850e+00 1.96 2.004948185e+00 1.98 1.308785376e+00 2.00 6.651352621e-01 2.02 7.082589484e-02 2.04 -4.771302342e-01 2.06 -9.815513283e-01 2.08 -1.445095934e+00 2.10 -1.870271991e+00 2.12 -2.259445315e+00 2.14 -2.614847597e+00 2.16 -2.938583943e+00 2.18 -3.232639946e+00 2.20 -3.498888376e+00 2.22 -3.739095474e+00 2.24 -3.954926869e+00 2.26 -4.147953183e+00 2.28 -4.319655297e+00 2.30 -4.471429323e+00 2.32 -4.604591302e+00 2.34 -4.720381627e+00 2.36 -4.819969219e+00 2.38 -4.904455486e+00 2.40 -4.974878031e+00 2.42 -5.032214182e+00 2.44 -5.077384312e+00 2.46 -5.111255234e+00 2.48 -5.134660655e+00 2.50 -5.148419433e+00 2.52 -5.153366842e+00 2.54 -5.150470626e+00 2.56 -5.140592394e+00 2.58 -5.124540063e+00 2.60 -5.103039162e+00 2.62 -5.076739599e+00 2.64 -5.046222927e+00 2.66 -5.012008951e+00 2.68 -4.974561742e+00 2.70 -4.934295108e+00 2.72 -4.891577577e+00 2.74 -4.846736915e+00 2.76 -4.800064241e+00 2.78 -4.751817754e+00 2.80 -4.702226121e+00 2.82 -4.651491546e+00 2.84 -4.599792551e+00 2.86 -4.547286495e+00 2.88 -4.494111853e+00 2.90 -4.440390274e+00 2.92 -4.386228444e+00 2.94 -4.331719767e+00 2.96 -4.276945875e+00 2.98 -4.221977998e+00 3.00 -4.166878188e+00 3.02 -4.111700428e+00 3.04 -4.056491620e+00 3.06 -4.001292479e+00 3.08 -3.946138328e+00 3.10 -3.891059813e+00 3.12 -3.836083540e+00 3.14 -3.781232643e+00 3.16 -3.726527290e+00 3.18 -3.671985124e+00 3.20 -3.617621659e+00 3.22 -3.563450621e+00 3.24 -3.509484248e+00 3.26 -3.455733537e+00 3.28 -3.402208469e+00 3.30 -3.348918184e+00 3.32 -3.295871135e+00 3.34 -3.243075219e+00 3.36 -3.190537876e+00 3.38 -3.138266191e+00 3.40 -3.086266975e+00 3.42 -3.034546844e+00 3.44 -2.983112298e+00 3.46 -2.931969802e+00 3.48 -2.881125860e+00 3.50 -2.830587093e+00 3.52 -2.780360314e+00 3.54 -2.730452588e+00 3.56 -2.680871294e+00 3.58 -2.631624170e+00 3.60 -2.582719351e+00 3.62 -2.534165386e+00 3.64 -2.485971260e+00 3.66 -2.438146396e+00 3.68 -2.390700654e+00 3.70 -2.343644331e+00 3.72 -2.296988150e+00 3.74 -2.250743262e+00 3.76 -2.204921232e+00 3.78 -2.159534043e+00 3.80 -2.114594090e+00 3.82 -2.070114179e+00 3.84 -2.026107523e+00 3.86 -1.982587738e+00 3.88 -1.939568842e+00 3.90 -1.897065242e+00 3.92 -1.855091729e+00 3.94 -1.813663458e+00 3.96 -1.772795932e+00 3.98 -1.732504976e+00 4.00 -1.692806707e+00 4.02 -1.653717491e+00 4.04 -1.615253900e+00 4.06 -1.577432651e+00 4.08 -1.540270535e+00 4.10 -1.503784336e+00 4.12 -1.467990733e+00 4.14 -1.432906186e+00 4.16 -1.398546804e+00 4.18 -1.364928195e+00 4.20 -1.332065294e+00 4.22 -1.299972172e+00 4.24 -1.268661817e+00 4.26 -1.236135554e+00 4.28 -1.161180039e+00 4.30 -9.399796640e-01 4.32 -7.209398296e-01 4.34 -6.776367949e-01 4.36 -6.629538725e-01 4.38 -6.484880271e-01 4.40 -6.342392676e-01 4.42 -6.202075069e-01 4.44 -6.063925579e-01 4.46 -5.927941317e-01 4.48 -5.794118360e-01 4.50 -5.662451758e-01 4.52 -5.532935535e-01 4.54 -5.405562707e-01 4.56 -5.280325298e-01 4.58 -5.157214359e-01 4.60 -5.036219997e-01 4.62 -4.917331397e-01 4.64 -4.800536850e-01 4.66 -4.685823783e-01 4.68 -4.573178791e-01 4.70 -4.462587665e-01 4.72 -4.354035423e-01 4.74 -4.247506345e-01 4.76 -4.142984006e-01 4.78 -4.040451303e-01 4.80 -3.939890495e-01 4.82 -3.841283229e-01 4.84 -3.744610579e-01 4.86 -3.649853074e-01 4.88 -3.556990730e-01 4.90 -3.466003088e-01 4.92 -3.368829987e-01 4.94 -3.164894521e-01 4.96 -2.601078158e-01 4.98 -1.384281356e-01 5.00 -6.920072335e-23 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