# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Maisel-S-B-Ko-W-S-Zhang-J-L-et-al--V-Ni-Ti # implementation = 2017--Maisel-S-B--V-Ni-Ti--LAMMPS--ipr1 # composition = Ti2V # 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 2.338889091e+02 0.92 2.220642784e+02 0.94 2.107873818e+02 0.96 2.000337764e+02 0.98 1.897801002e+02 1.00 1.800040237e+02 1.02 1.706842042e+02 1.04 1.618002408e+02 1.06 1.533326334e+02 1.08 1.452627419e+02 1.10 1.375727484e+02 1.12 1.302456205e+02 1.14 1.232650763e+02 1.16 1.166155518e+02 1.18 1.102821685e+02 1.20 1.042507033e+02 1.22 9.850755991e+01 1.24 9.303974073e+01 1.26 8.783482085e+01 1.28 8.288092269e+01 1.30 7.816669199e+01 1.32 7.368127486e+01 1.34 6.941429575e+01 1.36 6.535583657e+01 1.38 6.149641663e+01 1.40 5.782697343e+01 1.42 5.433884448e+01 1.44 5.102374975e+01 1.46 4.787377498e+01 1.48 4.488135573e+01 1.50 4.203926212e+01 1.52 3.934058424e+01 1.54 3.677871822e+01 1.56 3.434735292e+01 1.58 3.204045716e+01 1.60 2.985226757e+01 1.62 2.777727696e+01 1.64 2.581022317e+01 1.66 2.394607843e+01 1.68 2.218003923e+01 1.70 2.050751655e+01 1.72 1.892412657e+01 1.74 1.742568181e+01 1.76 1.600818260e+01 1.78 1.466780896e+01 1.80 1.340091285e+01 1.82 1.220401071e+01 1.84 1.107377638e+01 1.86 1.000703427e+01 1.88 9.000752912e+00 1.90 8.052038715e+00 1.92 7.158130027e+00 1.94 6.316391448e+00 1.96 5.524308398e+00 1.98 4.779481908e+00 2.00 4.079623630e+00 2.02 3.422551076e+00 2.04 2.806183035e+00 2.06 2.228535193e+00 2.08 1.687715927e+00 2.10 1.181922257e+00 2.12 7.094359612e-01 2.14 2.686198354e-01 2.16 -1.420859280e-01 2.18 -5.241672260e-01 2.20 -8.790394347e-01 2.22 -1.208050700e+00 2.24 -1.512485140e+00 2.26 -1.793565977e+00 2.28 -2.052458618e+00 2.30 -2.290273663e+00 2.32 -2.508069899e+00 2.34 -2.706857236e+00 2.36 -2.887599634e+00 2.38 -3.051217995e+00 2.40 -3.198593032e+00 2.42 -3.330568116e+00 2.44 -3.447952074e+00 2.46 -3.551448928e+00 2.48 -3.636092173e+00 2.50 -3.692744643e+00 2.52 -3.758432119e+00 2.54 -3.813245875e+00 2.56 -3.857860815e+00 2.58 -3.892932816e+00 2.60 -3.919099671e+00 2.62 -3.936981650e+00 2.64 -3.947181687e+00 2.66 -3.950285178e+00 2.68 -3.946859411e+00 2.70 -3.937452667e+00 2.72 -3.922593043e+00 2.74 -3.902787060e+00 2.76 -3.878518156e+00 2.78 -3.850245149e+00 2.80 -3.818400766e+00 2.82 -3.783390348e+00 2.84 -3.745590814e+00 2.86 -3.705349961e+00 2.88 -3.662986169e+00 2.90 -3.618788530e+00 2.92 -3.573017434e+00 2.94 -3.525905585e+00 2.96 -3.477659418e+00 2.98 -3.428460869e+00 3.00 -3.378469419e+00 3.02 -3.327524847e+00 3.04 -3.272341678e+00 3.06 -3.212680118e+00 3.08 -3.161640530e+00 3.10 -3.110449889e+00 3.12 -3.059014627e+00 3.14 -3.007402652e+00 3.16 -2.955677617e+00 3.18 -2.903900129e+00 3.20 -2.852128698e+00 3.22 -2.800420441e+00 3.24 -2.748831576e+00 3.26 -2.697417716e+00 3.28 -2.646234008e+00 3.30 -2.595335156e+00 3.32 -2.544775337e+00 3.34 -2.494608063e+00 3.36 -2.444886008e+00 3.38 -2.395660810e+00 3.40 -2.346982888e+00 3.42 -2.298901266e+00 3.44 -2.251463420e+00 3.46 -2.204715156e+00 3.48 -2.158700514e+00 3.50 -2.113461696e+00 3.52 -2.069039015e+00 3.54 -2.025470863e+00 3.56 -1.982793681e+00 3.58 -1.941041938e+00 3.60 -1.900248100e+00 3.62 -1.860442585e+00 3.64 -1.821653704e+00 3.66 -1.783907576e+00 3.68 -1.747228008e+00 3.70 -1.711636350e+00 3.72 -1.677151307e+00 3.74 -1.643788706e+00 3.76 -1.611561236e+00 3.78 -1.580478127e+00 3.80 -1.550544811e+00 3.82 -1.521762530e+00 3.84 -1.494127927e+00 3.86 -1.467632614e+00 3.88 -1.442262736e+00 3.90 -1.417998541e+00 3.92 -1.394813990e+00 3.94 -1.372676405e+00 3.96 -1.351546207e+00 3.98 -1.331376759e+00 4.00 -1.312114336e+00 4.02 -1.293698263e+00 4.04 -1.276061237e+00 4.06 -1.259129851e+00 4.08 -1.242825344e+00 4.10 -1.227064559e+00 4.12 -1.211761119e+00 4.14 -1.196826798e+00 4.16 -1.182173033e+00 4.18 -1.167712561e+00 4.20 -1.153361099e+00 4.22 -1.139039018e+00 4.24 -1.124672929e+00 4.26 -1.109827341e+00 4.28 -1.087198096e+00 4.30 -1.038344590e+00 4.32 -9.616868501e-01 4.34 -9.332497560e-01 4.36 -9.232041816e-01 4.38 -9.126945542e-01 4.40 -9.017308727e-01 4.42 -8.903322108e-01 4.44 -8.785256340e-01 4.46 -8.663449603e-01 4.48 -8.538294262e-01 4.50 -8.410223143e-01 4.52 -8.279695938e-01 4.54 -8.147186259e-01 4.56 -8.013169686e-01 4.58 -7.878113149e-01 4.60 -7.742465836e-01 4.62 -7.606651753e-01 4.64 -7.471063978e-01 4.66 -7.336060557e-01 4.68 -7.201961967e-01 4.70 -7.069049985e-01 4.72 -6.937567783e-01 4.74 -6.807721066e-01 4.76 -6.679680021e-01 4.78 -6.553581889e-01 4.80 -6.429533956e-01 4.82 -6.307616783e-01 4.84 -6.187887518e-01 4.86 -6.070383169e-01 4.88 -5.955123724e-01 4.90 -5.842115046e-01 4.92 -5.716945508e-01 4.94 -5.398153868e-01 4.96 -4.429652809e-01 4.98 -2.317243730e-01 5.00 -1.066891507e-22 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