# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Erhard-L-C-Rohrer-J-Albe-K-Deringer-V-L--Si-O # implementation = 2022--Erhard-L-C--Si-O--LAMMPS--ipr1 # composition = 1428 # 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 2022-12-14 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 6.562780760e+01 1.22 6.115047149e+01 1.24 5.693738546e+01 1.26 5.294530518e+01 1.28 4.913968040e+01 1.30 4.550002202e+01 1.32 4.202728330e+01 1.34 3.870634160e+01 1.36 3.547857170e+01 1.38 3.234017295e+01 1.40 2.930822473e+01 1.42 2.640101646e+01 1.44 2.369363071e+01 1.46 2.124148367e+01 1.48 1.904197292e+01 1.50 1.704455370e+01 1.52 1.524633053e+01 1.54 1.364077802e+01 1.56 1.222901963e+01 1.58 1.103812321e+01 1.60 1.005353201e+01 1.62 9.232069184e+00 1.64 8.556418298e+00 1.66 8.013032873e+00 1.68 7.570843707e+00 1.70 7.167109442e+00 1.72 6.772297180e+00 1.74 6.364348555e+00 1.76 5.941315855e+00 1.78 5.502291178e+00 1.80 5.051111863e+00 1.82 4.580916880e+00 1.84 4.090005855e+00 1.86 3.585231379e+00 1.88 3.079696765e+00 1.90 2.589490596e+00 1.92 2.130555334e+00 1.94 1.716231873e+00 1.96 1.351016690e+00 1.98 1.029064666e+00 2.00 7.328669458e-01 2.02 4.396723318e-01 2.04 1.599397159e-01 2.06 -1.049630850e-01 2.08 -3.537304566e-01 2.10 -5.912621127e-01 2.12 -8.443376278e-01 2.14 -1.114579822e+00 2.16 -1.399552000e+00 2.18 -1.696530488e+00 2.20 -2.003122652e+00 2.22 -2.317144479e+00 2.24 -2.635910324e+00 2.26 -2.956187500e+00 2.28 -3.274404745e+00 2.30 -3.586516718e+00 2.32 -3.888147718e+00 2.34 -4.174766772e+00 2.36 -4.441625524e+00 2.38 -4.683750736e+00 2.40 -4.897575572e+00 2.42 -5.079821924e+00 2.44 -5.227963654e+00 2.46 -5.338710870e+00 2.48 -5.402091617e+00 2.50 -5.422505439e+00 2.52 -5.404946765e+00 2.54 -5.355267817e+00 2.56 -5.280838131e+00 2.58 -5.187388095e+00 2.60 -5.078990817e+00 2.62 -4.959127053e+00 2.64 -4.834635500e+00 2.66 -4.709192169e+00 2.68 -4.586360049e+00 2.70 -4.470281882e+00 2.72 -4.365188473e+00 2.74 -4.274769542e+00 2.76 -4.201568082e+00 2.78 -4.146695228e+00 2.80 -4.109586744e+00 2.82 -4.088133032e+00 2.84 -4.079193269e+00 2.86 -4.079200586e+00 2.88 -4.084738708e+00 2.90 -4.092969723e+00 2.92 -4.101854644e+00 2.94 -4.110170868e+00 2.96 -4.117374906e+00 2.98 -4.123377303e+00 3.00 -4.128293253e+00 3.02 -4.132215865e+00 3.04 -4.135038996e+00 3.06 -4.136339891e+00 3.08 -4.136105704e+00 3.10 -4.134989417e+00 3.12 -4.132913007e+00 3.14 -4.129827486e+00 3.16 -4.125723405e+00 3.18 -4.120632391e+00 3.20 -4.114626416e+00 3.22 -4.107814875e+00 3.24 -4.100339620e+00 3.26 -4.092368376e+00 3.28 -4.084087056e+00 3.30 -4.075691543e+00 3.32 -4.067379660e+00 3.34 -4.059343829e+00 3.36 -4.051764986e+00 3.38 -4.044808034e+00 3.40 -4.038618978e+00 3.42 -4.033323688e+00 3.44 -4.029028059e+00 3.46 -4.025819215e+00 3.48 -4.025024869e+00 3.50 -4.029274199e+00 3.52 -4.038587321e+00 3.54 -4.052918939e+00 3.56 -4.072253504e+00 3.58 -4.096610629e+00 3.60 -4.126043498e+00 3.62 -4.160628625e+00 3.64 -4.200445888e+00 3.66 -4.245548595e+00 3.68 -4.295924484e+00 3.70 -4.351450186e+00 3.72 -4.411843458e+00 3.74 -4.476619307e+00 3.76 -4.545057413e+00 3.78 -4.616188387e+00 3.80 -4.688805105e+00 3.82 -4.761502301e+00 3.84 -4.832743259e+00 3.86 -4.900947667e+00 3.88 -4.964590617e+00 3.90 -5.022301002e+00 3.92 -5.072980461e+00 3.94 -5.115837674e+00 3.96 -5.150396686e+00 3.98 -5.176513734e+00 4.00 -5.194356604e+00 4.02 -5.203500719e+00 4.04 -5.203554500e+00 4.06 -5.195154202e+00 4.08 -5.179179868e+00 4.10 -5.156710931e+00 4.12 -5.128979537e+00 4.14 -5.097322363e+00 4.16 -5.063131227e+00 4.18 -5.027802578e+00 4.20 -4.992685734e+00 4.22 -4.959029839e+00 4.24 -4.927929634e+00 4.26 -4.900270603e+00 4.28 -4.876674649e+00 4.30 -4.857448362e+00 4.32 -4.842536951e+00 4.34 -4.831599318e+00 4.36 -4.824701504e+00 4.38 -4.821360764e+00 4.40 -4.820676401e+00 4.42 -4.821448810e+00 4.44 -4.822234211e+00 4.46 -4.821421879e+00 4.48 -4.817327717e+00 4.50 -4.808296055e+00 4.52 -4.792750372e+00 4.54 -4.769382024e+00 4.56 -4.737246259e+00 4.58 -4.695740614e+00 4.60 -4.644635388e+00 4.62 -4.584080419e+00 4.64 -4.514590319e+00 4.66 -4.437011781e+00 4.68 -4.352477379e+00 4.70 -4.262350476e+00 4.72 -4.168165590e+00 4.74 -4.071568017e+00 4.76 -3.974255773e+00 4.78 -3.877926246e+00 4.80 -3.784229187e+00 4.82 -3.694727112e+00 4.84 -3.610863591e+00 4.86 -3.533939484e+00 4.88 -3.465096774e+00 4.90 -3.405309354e+00 4.92 -3.355379903e+00 4.94 -3.315941854e+00 4.96 -3.287465379e+00 4.98 -3.270266344e+00 5.00 -3.264517281e+00 5.02 -3.264517281e+00 5.04 -3.264517281e+00 5.06 -3.264517281e+00 5.08 -3.264517281e+00 5.10 -3.264517281e+00 5.12 -3.264517281e+00 5.14 -3.264517281e+00 5.16 -3.264517281e+00 5.18 -3.264517281e+00 5.20 -3.264517281e+00 5.22 -3.264517281e+00 5.24 -3.264517281e+00 5.26 -3.264517281e+00 5.28 -3.264517281e+00 5.30 -3.264517281e+00 5.32 -3.264517281e+00 5.34 -3.264517281e+00 5.36 -3.264517281e+00 5.38 -3.264517281e+00 5.40 -3.264517281e+00 5.42 -3.264517281e+00 5.44 -3.264517281e+00 5.46 -3.264517281e+00 5.48 -3.264517281e+00 5.50 -3.264517281e+00 5.52 -3.264517281e+00 5.54 -3.264517281e+00 5.56 -3.264517281e+00 5.58 -3.264517281e+00 5.60 -3.264517281e+00 5.62 -3.264517281e+00 5.64 -3.264517281e+00 5.66 -3.264517281e+00 5.68 -3.264517281e+00 5.70 -3.264517281e+00 5.72 -3.264517281e+00 5.74 -3.264517281e+00 5.76 -3.264517281e+00 5.78 -3.264517281e+00 5.80 -3.264517281e+00 5.82 -3.264517281e+00 5.84 -3.264517281e+00 5.86 -3.264517281e+00 5.88 -3.264517281e+00 5.90 -3.264517281e+00 5.92 -3.264517281e+00 5.94 -3.264517281e+00 5.96 -3.264517281e+00 5.98 -3.264517281e+00 6.00 -3.264517281e+00