# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Zhou-X-W-Doty-F-P-Yang-P--Li-Na-K-Rb-Cs-F-Cl-Br-I # implementation = 2011--Zhou-X-W--Li-Na-K-Rb-Cs-F-Cl-Br-I--LAMMPS--ipr1 # composition = BrCl2 # 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 9.229307240e+02 1.12 8.664122918e+02 1.14 8.139560723e+02 1.16 7.652211663e+02 1.18 7.198826106e+02 1.20 6.776673414e+02 1.22 6.383239418e+02 1.24 6.016216198e+02 1.26 5.673600823e+02 1.28 5.353566741e+02 1.30 5.054334356e+02 1.32 4.774354308e+02 1.34 4.512127566e+02 1.36 4.266176506e+02 1.38 4.035380979e+02 1.40 3.818542236e+02 1.42 3.614737793e+02 1.44 3.423043484e+02 1.46 3.242690337e+02 1.48 3.072943540e+02 1.50 2.913125204e+02 1.52 2.762585788e+02 1.54 2.620657423e+02 1.56 2.486920420e+02 1.58 2.360805526e+02 1.60 2.241757782e+02 1.62 2.129329373e+02 1.64 2.023040958e+02 1.66 1.922477540e+02 1.68 1.827282146e+02 1.70 1.737098316e+02 1.72 1.651598242e+02 1.74 1.570489030e+02 1.76 1.493547890e+02 1.78 1.420537526e+02 1.80 1.351245442e+02 1.82 1.285476126e+02 1.84 1.223087801e+02 1.86 1.163908270e+02 1.88 1.107774326e+02 1.90 1.054516530e+02 1.92 1.003975793e+02 1.94 9.560389970e+01 1.96 9.105578063e+01 1.98 8.673672381e+01 2.00 8.263571328e+01 2.02 7.874047686e+01 2.04 7.503895942e+01 2.06 7.152055702e+01 2.08 6.817452222e+01 2.10 6.499089696e+01 2.12 6.196019610e+01 2.14 5.907404758e+01 2.16 5.632432809e+01 2.18 5.370334911e+01 2.20 5.120385488e+01 2.22 4.881899838e+01 2.24 4.654225209e+01 2.26 4.436577563e+01 2.28 4.228656112e+01 2.30 4.029916475e+01 2.32 3.839862648e+01 2.34 3.657845534e+01 2.36 3.483708145e+01 2.38 3.317093388e+01 2.40 3.157651839e+01 2.42 3.005070882e+01 2.44 2.859040001e+01 2.46 2.719327562e+01 2.48 2.585716832e+01 2.50 2.457986312e+01 2.52 2.335928907e+01 2.54 2.219348826e+01 2.56 2.107889184e+01 2.58 2.001559992e+01 2.60 1.900219248e+01 2.62 1.803679519e+01 2.64 1.711759782e+01 2.66 1.624283627e+01 2.68 1.541003474e+01 2.70 1.461790566e+01 2.72 1.386541846e+01 2.74 1.315077633e+01 2.76 1.247220767e+01 2.78 1.182796271e+01 2.80 1.121631348e+01 2.82 1.063555677e+01 2.84 1.008401979e+01 2.86 9.559688119e+00 2.88 9.061377313e+00 2.90 8.587646205e+00 2.92 8.136998464e+00 2.94 7.708019077e+00 2.96 7.299380741e+00 2.98 6.909814816e+00 3.00 6.538166488e+00 3.02 6.183469014e+00 3.04 5.844770272e+00 3.06 5.521212626e+00 3.08 5.212027972e+00 3.10 4.916531134e+00 3.12 4.634111888e+00 3.14 4.364225933e+00 3.16 4.106385171e+00 3.18 3.860147673e+00 3.20 3.625107692e+00 3.22 3.400886069e+00 3.24 3.187121370e+00 3.26 2.983461988e+00 3.28 2.789559456e+00 3.30 2.604618160e+00 3.32 2.428734285e+00 3.34 2.261657637e+00 3.36 2.102985267e+00 3.38 1.952310454e+00 3.40 1.809223356e+00 3.42 1.673312707e+00 3.44 1.544168335e+00 3.46 1.421384318e+00 3.48 1.304562506e+00 3.50 1.193316207e+00 3.52 1.086640235e+00 3.54 9.845786203e-01 3.56 8.872639903e-01 3.58 7.943405742e-01 3.60 7.054866620e-01 3.62 6.204145009e-01 3.64 5.388695784e-01 3.66 4.606293360e-01 3.68 3.855013816e-01 3.70 3.133212824e-01 3.72 2.439500295e-01 3.74 1.772712751e-01 3.76 1.131884397e-01 3.78 5.162178572e-02 3.80 -7.494456019e-03 3.82 -6.421482911e-02 3.84 -1.185852018e-01 3.86 -1.706450749e-01 3.88 -2.204296139e-01 3.90 -2.679713856e-01 3.92 -3.133017931e-01 3.94 -3.564522153e-01 3.96 -3.974548656e-01 3.98 -4.363433942e-01 4.00 -4.731532613e-01 4.02 -5.079219151e-01 4.04 -5.413039728e-01 4.06 -5.726727285e-01 4.08 -6.019931622e-01 4.10 -6.293343090e-01 4.12 -6.547624007e-01 4.14 -6.783409872e-01 4.16 -7.001310466e-01 4.18 -7.201910905e-01 4.20 -7.385772661e-01 4.22 -7.554495529e-01 4.24 -7.707635962e-01 4.26 -7.845330644e-01 4.28 -7.968103609e-01 4.30 -8.076454519e-01 4.32 -8.170861037e-01 4.34 -8.251781255e-01 4.36 -8.319656173e-01 4.38 -8.374912205e-01 4.40 -8.417963684e-01 4.42 -8.449215330e-01 4.44 -8.469064662e-01 4.46 -8.477904306e-01 4.48 -8.476124177e-01 4.50 -8.464113482e-01 4.52 -8.442262531e-01 4.54 -8.410964301e-01 4.56 -8.370615736e-01 4.58 -8.321618755e-01 4.60 -8.264380940e-01 4.62 -8.199315894e-01 4.64 -8.126843261e-01 4.66 -8.047388393e-01 4.68 -7.961381688e-01 4.70 -7.869257590e-01 4.72 -7.771453297e-01 4.74 -7.668407175e-01 4.76 -7.560556938e-01 4.78 -7.448337622e-01 4.80 -7.332179397e-01 4.82 -7.212505281e-01 4.84 -7.089728793e-01 4.86 -6.964251611e-01 4.88 -6.836461286e-01 4.90 -6.706729064e-01 4.92 -6.575407876e-01 4.94 -6.442830536e-01 4.96 -6.309308186e-01 4.98 -6.175129036e-01 5.00 -6.040557417e-01 5.02 -5.905833174e-01 5.04 -5.771171410e-01 5.06 -5.636762580e-01 5.08 -5.502772942e-01 5.10 -5.369345342e-01 5.12 -5.236600315e-01 5.14 -5.104637482e-01 5.16 -4.973537194e-01 5.18 -4.843362402e-01 5.20 -4.714160699e-01 5.22 -4.585966489e-01 5.24 -4.458803242e-01 5.26 -4.332685781e-01 5.28 -4.207622559e-01 5.30 -4.083617881e-01 5.32 -3.960674024e-01 5.34 -3.838793222e-01 5.36 -3.717979488e-01 5.38 -3.598240230e-01 5.40 -3.479587650e-01 5.42 -3.362039908e-01 5.44 -3.245622039e-01 5.46 -3.130366610e-01 5.48 -3.016314130e-01 5.50 -2.903513215e-01 5.52 -2.792020504e-01 5.54 -2.681900371e-01 5.56 -2.573224415e-01 5.58 -2.466070776e-01 5.60 -2.360523295e-01 5.62 -2.256670535e-01 5.64 -2.154604695e-01 5.66 -2.054420451e-01 5.68 -1.956213733e-01 5.70 -1.861552161e-01 5.72 -1.769910676e-01 5.74 -1.680148294e-01 5.76 -1.592404089e-01 5.78 -1.506806916e-01 5.80 -1.423474781e-01 5.82 -1.342514297e-01 5.84 -1.264020254e-01 5.86 -1.188075287e-01 5.88 -1.114749662e-01 5.90 -1.044101155e-01 5.92 -9.761750561e-02 5.94 -9.110042652e-02 5.96 -8.486094937e-02 5.98 -7.889995613e-02 6.00 -7.321717822e-02