# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Plummer-G-Tucker-G-J--Ti-Al-C # implementation = 2019--Plummer-G--Ti-Al-C--LAMMPS--ipr1 # composition = Al2C # 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 4.713507962e+02 0.80 4.296577243e+02 0.82 3.921458378e+02 0.84 3.578398457e+02 0.86 3.265486739e+02 0.88 2.980593279e+02 0.90 2.723348234e+02 0.92 2.493763462e+02 0.94 2.288840833e+02 0.96 2.103622810e+02 0.98 1.932991913e+02 1.00 1.775847561e+02 1.02 1.631340290e+02 1.04 1.499396828e+02 1.06 1.380395689e+02 1.08 1.273379633e+02 1.10 1.176795681e+02 1.12 1.087291585e+02 1.14 1.003862272e+02 1.16 9.255783159e+01 1.18 8.521746950e+01 1.20 7.830865538e+01 1.22 7.182698505e+01 1.24 6.571133745e+01 1.26 5.991529860e+01 1.28 5.450649428e+01 1.30 4.968150495e+01 1.32 4.560985130e+01 1.34 4.201302926e+01 1.36 3.863981572e+01 1.38 3.547795423e+01 1.40 3.253472215e+01 1.42 2.981383593e+01 1.44 2.730571529e+01 1.46 2.490766497e+01 1.48 2.259192361e+01 1.50 2.037105935e+01 1.52 1.824519508e+01 1.54 1.621930788e+01 1.56 1.429826301e+01 1.58 1.247351134e+01 1.60 1.072157009e+01 1.62 9.057343030e+00 1.64 7.511334013e+00 1.66 6.130539633e+00 1.68 4.971061301e+00 1.70 4.075365394e+00 1.72 3.330063875e+00 1.74 2.640888829e+00 1.76 1.995237934e+00 1.78 1.385287915e+00 1.80 8.099681639e-01 1.82 2.693832172e-01 1.84 -2.363941962e-01 1.86 -7.073619710e-01 1.88 -1.143622159e+00 1.90 -1.545414978e+00 1.92 -1.913156615e+00 1.94 -2.247480784e+00 1.96 -2.549280241e+00 1.98 -2.819741301e+00 2.00 -3.060362811e+00 2.02 -3.272951786e+00 2.04 -3.462978422e+00 2.06 -3.635721234e+00 2.08 -3.792248832e+00 2.10 -3.933566076e+00 2.12 -4.061492729e+00 2.14 -4.182629862e+00 2.16 -4.297531231e+00 2.18 -4.405488755e+00 2.20 -4.505888511e+00 2.22 -4.598219197e+00 2.24 -4.682069469e+00 2.26 -4.757116738e+00 2.28 -4.823110734e+00 2.30 -4.879855843e+00 2.32 -4.927196502e+00 2.34 -4.965009732e+00 2.36 -4.993207878e+00 2.38 -5.011752861e+00 2.40 -5.020680718e+00 2.42 -5.020132428e+00 2.44 -5.010384652e+00 2.46 -4.991872916e+00 2.48 -4.965358285e+00 2.50 -4.934530737e+00 2.52 -4.900869727e+00 2.54 -4.864598026e+00 2.56 -4.825926126e+00 2.58 -4.785052842e+00 2.60 -4.742165902e+00 2.62 -4.697442494e+00 2.64 -4.651049799e+00 2.66 -4.603145488e+00 2.68 -4.553878204e+00 2.70 -4.503388015e+00 2.72 -4.451806849e+00 2.74 -4.399258905e+00 2.76 -4.344175683e+00 2.78 -4.273515584e+00 2.80 -4.185062818e+00 2.82 -4.079644911e+00 2.84 -3.958255650e+00 2.86 -3.822053713e+00 2.88 -3.672361088e+00 2.90 -3.510660691e+00 2.92 -3.338592637e+00 2.94 -3.157948612e+00 2.96 -2.970663841e+00 2.98 -2.778806174e+00 3.00 -2.583689581e+00 3.02 -2.384915780e+00 3.04 -2.183876615e+00 3.06 -1.982213619e+00 3.08 -1.781751232e+00 3.10 -1.584534698e+00 3.12 -1.392869190e+00 3.14 -1.209352513e+00 3.16 -1.036887532e+00 3.18 -8.786542542e-01 3.20 -7.380196494e-01 3.22 -6.183703822e-01 3.24 -5.228709017e-01 3.26 -4.518107727e-01 3.28 -3.871152404e-01 3.30 -3.252069302e-01 3.32 -2.668753350e-01 3.34 -2.128786351e-01 3.36 -1.639229616e-01 3.38 -1.206391493e-01 3.40 -8.355810344e-02 3.42 -5.308644878e-02 3.44 -2.948459390e-02 3.46 -1.284960216e-02 3.48 -3.105184497e-03 3.50 0.000000000e+00 3.52 0.000000000e+00 3.54 0.000000000e+00 3.56 0.000000000e+00 3.58 0.000000000e+00 3.60 0.000000000e+00 3.62 0.000000000e+00 3.64 0.000000000e+00 3.66 0.000000000e+00 3.68 0.000000000e+00 3.70 0.000000000e+00 3.72 0.000000000e+00 3.74 0.000000000e+00 3.76 0.000000000e+00 3.78 0.000000000e+00 3.80 0.000000000e+00 3.82 0.000000000e+00 3.84 0.000000000e+00 3.86 0.000000000e+00 3.88 0.000000000e+00 3.90 0.000000000e+00 3.92 0.000000000e+00 3.94 0.000000000e+00 3.96 0.000000000e+00 3.98 0.000000000e+00 4.00 0.000000000e+00 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