# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2026--Wu-Y-Yan-G-Yu-P-et-al--Hf-Nb-Zr-Ti-Ta # implementation = 2026--Wu-Y--Hf-Nb-Zr-Ti-Ta--LAMMPS--ipr1 # composition = TiZr2 # 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 2026-06-16 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 2.638815869e+02 1.12 2.449940884e+02 1.14 2.275440307e+02 1.16 2.113943837e+02 1.18 1.964347588e+02 1.20 1.825804820e+02 1.22 1.697607979e+02 1.24 1.578990251e+02 1.26 1.469099970e+02 1.28 1.367129644e+02 1.30 1.272428281e+02 1.32 1.184459687e+02 1.34 1.102726937e+02 1.36 1.026752121e+02 1.38 9.560500718e+01 1.40 8.901181925e+01 1.42 8.285084715e+01 1.44 7.709115251e+01 1.46 7.171272460e+01 1.48 6.669644717e+01 1.50 6.201778499e+01 1.52 5.764881360e+01 1.54 5.356385849e+01 1.56 4.974064566e+01 1.58 4.616121740e+01 1.60 4.280853495e+01 1.62 3.966607334e+01 1.64 3.671964607e+01 1.66 3.395947000e+01 1.68 3.137811568e+01 1.70 2.896804783e+01 1.72 2.672024563e+01 1.74 2.462399108e+01 1.76 2.266739408e+01 1.78 2.083887976e+01 1.80 1.912729427e+01 1.82 1.752239986e+01 1.84 1.601646882e+01 1.86 1.460407816e+01 1.88 1.328062669e+01 1.90 1.204067042e+01 1.92 1.087743811e+01 1.94 9.783660078e+00 1.96 8.753094800e+00 1.98 7.781348289e+00 2.00 6.865319332e+00 2.02 6.002236914e+00 2.04 5.188986859e+00 2.06 4.422613463e+00 2.08 3.700907696e+00 2.10 3.022565365e+00 2.12 2.386867438e+00 2.14 1.792852555e+00 2.16 1.239083172e+00 2.18 7.233331957e-01 2.20 2.429435361e-01 2.22 -2.046936173e-01 2.24 -6.216982818e-01 2.26 -1.009786328e+00 2.28 -1.370385796e+00 2.30 -1.704903680e+00 2.32 -2.015154220e+00 2.34 -2.303265620e+00 2.36 -2.571385801e+00 2.38 -2.821464040e+00 2.40 -3.054933669e+00 2.42 -3.272884508e+00 2.44 -3.476143678e+00 2.46 -3.665344635e+00 2.48 -3.840968657e+00 2.50 -4.003436760e+00 2.52 -4.153262585e+00 2.54 -4.291186705e+00 2.56 -4.418198887e+00 2.58 -4.534545530e+00 2.60 -4.639842448e+00 2.62 -4.735314546e+00 2.64 -4.821974190e+00 2.66 -4.899961571e+00 2.68 -4.969655877e+00 2.70 -5.031593748e+00 2.72 -5.086183952e+00 2.74 -5.133717015e+00 2.76 -5.174616588e+00 2.78 -5.209092727e+00 2.80 -5.237120199e+00 2.82 -5.258873682e+00 2.84 -5.274655190e+00 2.86 -5.284843474e+00 2.88 -5.289971920e+00 2.90 -5.290435511e+00 2.92 -5.286498142e+00 2.94 -5.278355888e+00 2.96 -5.266137492e+00 2.98 -5.249921556e+00 3.00 -5.229676857e+00 3.02 -5.205540500e+00 3.04 -5.177424773e+00 3.06 -5.145272240e+00 3.08 -5.109132932e+00 3.10 -5.068959864e+00 3.12 -5.024801617e+00 3.14 -4.976791832e+00 3.16 -4.925176885e+00 3.18 -4.870321908e+00 3.20 -4.812685853e+00 3.22 -4.752770296e+00 3.24 -4.691061475e+00 3.26 -4.627988455e+00 3.28 -4.563906777e+00 3.30 -4.499101385e+00 3.32 -4.433795823e+00 3.34 -4.368138654e+00 3.36 -4.302313827e+00 3.38 -4.236406175e+00 3.40 -4.170541498e+00 3.42 -4.104880574e+00 3.44 -4.039626792e+00 3.46 -3.975010138e+00 3.48 -3.911252122e+00 3.50 -3.848525626e+00 3.52 -3.786924892e+00 3.54 -3.726454727e+00 3.56 -3.667038727e+00 3.58 -3.608540033e+00 3.60 -3.550786853e+00 3.62 -3.493597327e+00 3.64 -3.436801047e+00 3.66 -3.380256767e+00 3.68 -3.323865522e+00 3.70 -3.267577906e+00 3.72 -3.211393325e+00 3.74 -3.155349891e+00 3.76 -3.099506120e+00 3.78 -3.043918315e+00 3.80 -2.988619996e+00 3.82 -2.933608468e+00 3.84 -2.878841674e+00 3.86 -2.824205634e+00 3.88 -2.769692614e+00 3.90 -2.715158877e+00 3.92 -2.660530892e+00 3.94 -2.605776548e+00 3.96 -2.550923935e+00 3.98 -2.496074560e+00 4.00 -2.441407004e+00 4.02 -2.387173074e+00 4.04 -2.333602565e+00 4.06 -2.281118637e+00 4.08 -2.229937463e+00 4.10 -2.180283281e+00 4.12 -2.132303406e+00 4.14 -2.086062224e+00 4.16 -2.041548226e+00 4.18 -1.998689773e+00 4.20 -1.957374374e+00 4.22 -1.917467251e+00 4.24 -1.878826626e+00 4.26 -1.841314838e+00 4.28 -1.804805443e+00 4.30 -1.769187093e+00 4.32 -1.734365052e+00 4.34 -1.700261118e+00 4.36 -1.666812562e+00 4.38 -1.633970512e+00 4.40 -1.601698048e+00 4.42 -1.569968197e+00 4.44 -1.538761991e+00 4.46 -1.508066657e+00 4.48 -1.477874008e+00 4.50 -1.448179071e+00 4.52 -1.418978955e+00 4.54 -1.390271969e+00 4.56 -1.362056957e+00 4.58 -1.334332815e+00 4.60 -1.307098166e+00 4.62 -1.280351164e+00 4.64 -1.254089385e+00 4.66 -1.228309780e+00 4.68 -1.203008682e+00 4.70 -1.178181882e+00 4.72 -1.153747122e+00 4.74 -1.129868476e+00 4.76 -1.106445567e+00 4.78 -1.083472903e+00 4.80 -1.060944573e+00 4.82 -1.038854319e+00 4.84 -1.017195596e+00 4.86 -9.959616123e-01 4.88 -9.751453701e-01 4.90 -9.547396934e-01 4.92 -9.347372447e-01 4.94 -9.151305359e-01 4.96 -8.959119303e-01 4.98 -8.770736383e-01 5.00 -8.586077037e-01 5.02 -8.405059852e-01 5.04 -8.227601264e-01 5.06 -8.053615235e-01 5.08 -7.883012784e-01 5.10 -7.715701493e-01 5.12 -7.551584870e-01 5.14 -7.390561680e-01 5.16 -7.232525105e-01 5.18 -7.077361907e-01 5.20 -6.924951396e-01 5.22 -6.775164448e-01 5.24 -6.627862332e-01 5.26 -6.482895673e-01 5.28 -6.340103288e-01 5.30 -6.199311305e-01 5.32 -6.060332326e-01 5.34 -5.922965125e-01 5.36 -5.786994719e-01 5.38 -5.652193367e-01 5.40 -5.518322501e-01 5.42 -5.385136099e-01 5.44 -5.252385775e-01 5.46 -5.119827776e-01 5.48 -4.987232519e-01 5.50 -4.854396089e-01 5.52 -4.721154517e-01 5.54 -4.587398892e-01 5.56 -4.453092121e-01 5.58 -4.318283437e-01 5.60 -4.183121221e-01 5.62 -4.047858942e-01 5.64 -3.912854726e-01 5.66 -3.778560081e-01 5.68 -3.645499429e-01 5.70 -3.514239790e-01 5.72 -3.385353663e-01 5.74 -3.259379778e-01 5.76 -3.136784706e-01 5.78 -3.017932281e-01 5.80 -2.903061995e-01 5.82 -2.792281199e-01 5.84 -2.685567904e-01 5.86 -2.582786016e-01 5.88 -2.483707595e-01 5.90 -2.388041312e-01 5.92 -2.295462749e-01 5.94 -2.205644510e-01 5.96 -2.118279783e-01 5.98 -2.033085462e-01 6.00 -1.949874244e-01