# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2008--Chenoweth-K-van-Duin-A-C-T-Goddard-W-A--C-H-O # implementation = 2008--Chenoweth-K--C-H-O--LAMMPS--ipr1 # composition = CH2 # 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 nan 0.86 nan 0.88 nan 0.90 nan 0.92 nan 0.94 nan 0.96 nan 0.98 nan 1.00 nan 1.02 nan 1.04 nan 1.06 nan 1.08 nan 1.10 nan 1.12 nan 1.14 nan 1.16 nan 1.18 nan 1.20 nan 1.22 nan 1.24 nan 1.26 nan 1.28 nan 1.30 nan 1.32 nan 1.34 nan 1.36 nan 1.38 nan 1.40 nan 1.42 nan 1.44 nan 1.46 nan 1.48 nan 1.50 nan 1.52 nan 1.54 1.805352256e+01 1.56 1.579417250e+01 1.58 1.381183717e+01 1.60 1.201439479e+01 1.62 1.033747853e+01 1.64 8.725757919e+00 1.66 7.119810690e+00 1.68 5.446512428e+00 1.70 3.608228049e+00 1.72 1.468596131e+00 1.74 -1.162163883e+00 1.76 -4.529427068e+00 1.78 -8.887448696e+00 1.80 -1.433882242e+01 1.82 -2.051778305e+01 1.84 -2.616156564e+01 1.86 -3.031713938e+01 1.88 -3.209393807e+01 1.90 -3.155721897e+01 1.92 -2.942827806e+01 1.94 -2.648398156e+01 1.96 -2.326901579e+01 1.98 -2.009573119e+01 2.00 -1.712404092e+01 2.02 -1.442818851e+01 2.04 -1.203670917e+01 2.06 -9.953520056e+00 2.08 -8.168651941e+00 2.10 -6.663862108e+00 2.12 -5.415840958e+00 2.14 -4.398311515e+00 2.16 -3.583581300e+00 2.18 -2.943777811e+00 2.20 -2.451854053e+00 2.22 -2.082383386e+00 2.24 -1.812219051e+00 2.26 -1.620518309e+00 2.28 -1.489646011e+00 2.30 -1.404512247e+00 2.32 -1.420583055e+00 2.34 -1.457049347e+00 2.36 -1.488114085e+00 2.38 -1.514264583e+00 2.40 -1.535952148e+00 2.42 -1.553594802e+00 2.44 -1.567580355e+00 2.46 -1.578267609e+00 2.48 -1.585985345e+00 2.50 -1.591034013e+00 2.52 -1.593687940e+00 2.54 -1.594197866e+00 2.56 -1.592793281e+00 2.58 -1.589684091e+00 2.60 -1.585062113e+00 2.62 -1.579102460e+00 2.64 -1.571964970e+00 2.66 -1.563795856e+00 2.68 -1.554728265e+00 2.70 -1.544882479e+00 2.72 -1.534366787e+00 2.74 -1.523278370e+00 2.76 -1.511704217e+00 2.78 -1.499722855e+00 2.80 -1.487405838e+00 2.82 -1.474818406e+00 2.84 -1.462020038e+00 2.86 -1.449064966e+00 2.88 -1.436002646e+00 2.90 -1.422878201e+00 2.92 -1.409732990e+00 2.94 -1.396605301e+00 2.96 -1.383530313e+00 2.98 -1.370539382e+00 3.00 -1.357660105e+00 3.02 -1.344916619e+00 3.04 -1.332329878e+00 3.06 -1.319917911e+00 3.08 -1.307696073e+00 3.10 -1.295677462e+00 3.12 -1.283873364e+00 3.14 -1.272293445e+00 3.16 -1.260945916e+00 3.18 -1.249837675e+00 3.20 -1.238974442e+00 3.22 -1.228360884e+00 3.24 -1.218000725e+00 3.26 -1.207896851e+00 3.28 -1.198051412e+00 3.30 -1.188465902e+00 3.32 -1.179141252e+00 3.34 -1.170077897e+00 3.36 -1.161275788e+00 3.38 -1.152734167e+00 3.40 -1.144451491e+00 3.42 -1.136425498e+00 3.44 -1.128653263e+00 3.46 -1.121131253e+00 3.48 -1.113855372e+00 3.50 -1.106821003e+00 3.52 -1.100023040e+00 3.54 -1.093455921e+00 3.56 -1.087113685e+00 3.58 -1.080990220e+00 3.60 -1.075079417e+00 3.62 -1.069375188e+00 3.64 -1.063871482e+00 3.66 -1.058562297e+00 3.68 -1.053441688e+00 3.70 -1.048503781e+00 3.72 -1.043742778e+00 3.74 -1.039152968e+00 3.76 -1.034728730e+00 3.78 -1.030464545e+00 3.80 -1.026354994e+00 3.82 -1.022394771e+00 3.84 -1.018578678e+00 3.86 -1.014901640e+00 3.88 -1.011358697e+00 3.90 -1.007945026e+00 3.92 -1.004655993e+00 3.94 -1.001487176e+00 3.96 -9.984343722e-01 3.98 -9.954936018e-01 4.00 -9.926610893e-01 4.02 -9.899331793e-01 4.04 -9.873062917e-01 4.06 -9.847769205e-01 4.08 -9.823416329e-01 4.10 -9.799970675e-01 4.12 -9.777399340e-01 4.14 -9.755670109e-01 4.16 -9.734751441e-01 4.18 -9.714612456e-01 4.20 -9.695222906e-01 4.22 -9.676553167e-01 4.24 -9.658574211e-01 4.26 -9.641257583e-01 4.28 -9.624575390e-01 4.30 -9.608500267e-01 4.32 -9.593005364e-01 4.34 -9.578064321e-01 4.36 -9.563651323e-01 4.38 -9.549741312e-01 4.40 -9.536310052e-01 4.42 -9.523334111e-01 4.44 -9.510790855e-01 4.46 -9.498658434e-01 4.48 -9.486915770e-01 4.50 -9.475542543e-01 4.52 -9.464519184e-01 4.54 -9.453826864e-01 4.56 -9.443447480e-01 4.58 -9.433363649e-01 4.60 -9.423558696e-01 4.62 -9.414016642e-01 4.64 -9.404722201e-01 4.66 -9.395660762e-01 4.68 -9.386818386e-01 4.70 -9.378181795e-01 4.72 -9.369738358e-01 4.74 -9.361476088e-01 4.76 -9.353383629e-01 4.78 -9.345450245e-01 4.80 -9.337665810e-01 4.82 -9.330020801e-01 4.84 -9.322506284e-01 4.86 -9.315113901e-01 4.88 -9.307835866e-01 4.90 -9.300664946e-01 4.92 -9.293594451e-01 4.94 -9.286618225e-01 4.96 -9.279730629e-01 4.98 -9.272926529e-01 5.00 -9.266201286e-01 5.02 -9.259550738e-01 5.04 -9.252971233e-01 5.06 -9.246459644e-01 5.08 -9.240013358e-01 5.10 -9.233630262e-01 5.12 -9.227308727e-01 5.14 -9.221047586e-01 5.16 -9.214846123e-01 5.18 -9.208704053e-01 5.20 -9.202621504e-01 5.22 -9.196599003e-01 5.24 -9.190637446e-01 5.26 -9.184737934e-01 5.28 -9.178901575e-01 5.30 -9.173129447e-01 5.32 -9.167422591e-01 5.34 -9.161782010e-01 5.36 -9.156208658e-01 5.38 -9.150703440e-01 5.40 -9.145267205e-01 5.42 -9.139900743e-01 5.44 -9.134604785e-01 5.46 -9.129379998e-01 5.48 -9.124226985e-01 5.50 -9.119146281e-01 5.52 -9.114138355e-01 5.54 -9.109203610e-01 5.56 -9.104342378e-01 5.58 -9.099554925e-01 5.60 -9.094841449e-01 5.62 -9.090202079e-01 5.64 -9.085636879e-01 5.66 -9.081145846e-01 5.68 -9.076728909e-01 5.70 -9.072385937e-01 5.72 -9.068116732e-01 5.74 -9.063921035e-01 5.76 -9.059798524e-01 5.78 -9.055748816e-01 5.80 -9.051771471e-01 5.82 -9.047865987e-01 5.84 -9.044031808e-01 5.86 -9.040268318e-01 5.88 -9.036574848e-01 5.90 -9.032950672e-01 5.92 -9.029395012e-01 5.94 -9.025907035e-01 5.96 -9.022485855e-01 5.98 -9.019130537e-01 6.00 -9.015840090e-01