# 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 = NiTiV2 # 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 L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 nan nan 0.88 nan nan 0.90 nan nan 0.92 nan nan 0.94 nan nan 0.96 nan nan 0.98 3.239883852e+02 3.239883852e+02 1.00 3.059055760e+02 3.059055760e+02 1.02 2.887414430e+02 2.887414430e+02 1.04 2.724522311e+02 2.724522311e+02 1.06 2.569961441e+02 2.569961441e+02 1.08 2.423332633e+02 2.423332633e+02 1.10 2.284254691e+02 2.284254691e+02 1.12 2.152363662e+02 2.152363662e+02 1.14 2.027312107e+02 2.027312107e+02 1.16 1.908768403e+02 1.908768403e+02 1.18 1.796416077e+02 1.796416077e+02 1.20 1.689953157e+02 1.689953157e+02 1.22 1.589091555e+02 1.589091555e+02 1.24 1.493556466e+02 1.493556466e+02 1.26 1.403085802e+02 1.403085802e+02 1.28 1.317429636e+02 1.317429636e+02 1.30 1.236349675e+02 1.236349675e+02 1.32 1.159618755e+02 1.159618755e+02 1.34 1.087020350e+02 1.087020350e+02 1.36 1.018348108e+02 1.018348108e+02 1.38 9.534053963e+01 9.534053963e+01 1.40 8.920048788e+01 8.920048788e+01 1.42 8.339680970e+01 8.339680970e+01 1.44 7.791250759e+01 7.791250759e+01 1.46 7.273139441e+01 7.273139441e+01 1.48 6.783805700e+01 6.783805700e+01 1.50 6.321782120e+01 6.321782120e+01 1.52 5.885671855e+01 5.885671855e+01 1.54 5.474145413e+01 5.474145413e+01 1.56 5.085937596e+01 5.085937596e+01 1.58 4.719844561e+01 4.719844561e+01 1.60 4.374721008e+01 4.374721008e+01 1.62 4.049477483e+01 4.049477483e+01 1.64 3.743077809e+01 3.743077809e+01 1.66 3.454536614e+01 3.454536614e+01 1.68 3.182916976e+01 3.182916976e+01 1.70 2.927328164e+01 2.927328164e+01 1.72 2.686923482e+01 2.686923482e+01 1.74 2.460898207e+01 2.460898207e+01 1.76 2.248487613e+01 2.248487613e+01 1.78 2.048965089e+01 2.048965089e+01 1.80 1.861640336e+01 1.861640336e+01 1.82 1.685857647e+01 1.685857647e+01 1.84 1.520994258e+01 1.520994258e+01 1.86 1.366458783e+01 1.366458783e+01 1.88 1.221689711e+01 1.221689711e+01 1.90 1.086153971e+01 1.086153971e+01 1.92 9.593455698e+00 9.593455698e+00 1.94 8.407842819e+00 8.407842819e+00 1.96 7.300144058e+00 7.300144058e+00 1.98 6.266035749e+00 6.266035749e+00 2.00 5.301416218e+00 5.301416218e+00 2.02 4.402394985e+00 4.402394985e+00 2.04 3.565282422e+00 3.565282422e+00 2.06 2.786579917e+00 2.786579917e+00 2.08 2.062970495e+00 2.062970495e+00 2.10 1.391309857e+00 1.391309857e+00 2.12 7.686178614e-01 7.686178614e-01 2.14 1.920703915e-01 1.920703915e-01 2.16 -3.410083997e-01 -3.410083997e-01 2.18 -8.331534585e-01 -8.331534585e-01 2.20 -1.286765872e+00 -1.286765872e+00 2.22 -1.704119568e+00 -1.704119568e+00 2.24 -2.087367690e+00 -2.087367690e+00 2.26 -2.438548676e+00 -2.438548676e+00 2.28 -2.759592049e+00 -2.759592049e+00 2.30 -3.052323916e+00 -3.052323916e+00 2.32 -3.318472222e+00 -3.318472222e+00 2.34 -3.559671735e+00 -3.559671735e+00 2.36 -3.777468794e+00 -3.777468794e+00 2.38 -3.973325837e+00 -3.973325837e+00 2.40 -4.148625695e+00 -4.148625695e+00 2.42 -4.304675681e+00 -4.304675681e+00 2.44 -4.442711495e+00 -4.442711495e+00 2.46 -4.563900906e+00 -4.563900906e+00 2.48 -4.669347289e+00 -4.669347289e+00 2.50 -4.760092965e+00 -4.760092965e+00 2.52 -4.837122383e+00 -4.837122383e+00 2.54 -4.901365150e+00 -4.901365150e+00 2.56 -4.953698903e+00 -4.953698903e+00 2.58 -4.994952045e+00 -4.994952045e+00 2.60 -5.025906346e+00 -5.025906346e+00 2.62 -5.047299409e+00 -5.047299409e+00 2.64 -5.059827017e+00 -5.059827017e+00 2.66 -5.064145369e+00 -5.064145369e+00 2.68 -5.060873191e+00 -5.060873191e+00 2.70 -5.050593752e+00 -5.050593752e+00 2.72 -5.033856783e+00 -5.033856783e+00 2.74 -5.011180284e+00 -5.011180284e+00 2.76 -4.983052261e+00 -4.983052261e+00 2.78 -4.949932359e+00 -4.949932359e+00 2.80 -4.912253425e+00 -4.912253425e+00 2.82 -4.870422988e+00 -4.870422988e+00 2.84 -4.824824668e+00 -4.824824668e+00 2.86 -4.775819510e+00 -4.775819510e+00 2.88 -4.723747260e+00 -4.723747260e+00 2.90 -4.668927571e+00 -4.668927571e+00 2.92 -4.611661154e+00 -4.611661154e+00 2.94 -4.552230871e+00 -4.552230871e+00 2.96 -4.490902772e+00 -4.490902772e+00 2.98 -4.427927090e+00 -4.427927090e+00 3.00 -4.363539177e+00 -4.363539177e+00 3.02 -4.298495342e+00 -4.298495342e+00 3.04 -4.239564381e+00 -4.239564381e+00 3.06 -4.189056749e+00 -4.189056749e+00 3.08 -4.120841325e+00 -4.120841325e+00 3.10 -4.051872995e+00 -4.051872995e+00 3.12 -3.982654142e+00 -3.982654142e+00 3.14 -3.913338358e+00 -3.913338358e+00 3.16 -3.844070455e+00 -3.844070455e+00 3.18 -3.774987058e+00 -3.774987058e+00 3.20 -3.706217176e+00 -3.706217176e+00 3.22 -3.637882731e+00 -3.637882731e+00 3.24 -3.570099058e+00 -3.570099058e+00 3.26 -3.502975361e+00 -3.502975361e+00 3.28 -3.436615134e+00 -3.436615134e+00 3.30 -3.371116533e+00 -3.371116533e+00 3.32 -3.306572704e+00 -3.306572704e+00 3.34 -3.243072048e+00 -3.243072048e+00 3.36 -3.180698422e+00 -3.180698422e+00 3.38 -3.119531271e+00 -3.119531271e+00 3.40 -3.059645671e+00 -3.059645671e+00 3.42 -3.001112271e+00 -3.001112271e+00 3.44 -2.943997129e+00 -2.943997129e+00 3.46 -2.888361422e+00 -2.888361422e+00 3.48 -2.834261011e+00 -2.834261011e+00 3.50 -2.781745859e+00 -2.781745859e+00 3.52 -2.730859292e+00 -2.730859292e+00 3.54 -2.681637092e+00 -2.681637092e+00 3.56 -2.634106433e+00 -2.634106433e+00 3.58 -2.588284683e+00 -2.588284683e+00 3.60 -2.544178096e+00 -2.544178096e+00 3.62 -2.501780451e+00 -2.501780451e+00 3.64 -2.461071721e+00 -2.461071721e+00 3.66 -2.422016847e+00 -2.422016847e+00 3.68 -2.384564769e+00 -2.384564769e+00 3.70 -2.348647826e+00 -2.348647826e+00 3.72 -2.314181677e+00 -2.314181677e+00 3.74 -2.281065894e+00 -2.281065894e+00 3.76 -2.249185324e+00 -2.249185324e+00 3.78 -2.218412310e+00 -2.218412310e+00 3.80 -2.188609758e+00 -2.188609758e+00 3.82 -2.159634986e+00 -2.159634986e+00 3.84 -2.131344175e+00 -2.131344175e+00 3.86 -2.103597168e+00 -2.103597168e+00 3.88 -2.076262291e+00 -2.076262291e+00 3.90 -2.049220817e+00 -2.049220817e+00 3.92 -2.022370719e+00 -2.022370719e+00 3.94 -1.995629385e+00 -1.995629385e+00 3.96 -1.968935083e+00 -1.968935083e+00 3.98 -1.942247045e+00 -1.942247045e+00 4.00 -1.915544228e+00 -1.915544228e+00 4.02 -1.888822898e+00 -1.888822898e+00 4.04 -1.862093296e+00 -1.862093296e+00 4.06 -1.835375748e+00 -1.835375748e+00 4.08 -1.808696561e+00 -1.808696561e+00 4.10 -1.782084084e+00 -1.782084084e+00 4.12 -1.755565233e+00 -1.755565233e+00 4.14 -1.729162708e+00 -1.729162708e+00 4.16 -1.702893068e+00 -1.702893068e+00 4.18 -1.676765697e+00 -1.676765697e+00 4.20 -1.650782649e+00 -1.650782649e+00 4.22 -1.624939250e+00 -1.624939250e+00 4.24 -1.599225319e+00 -1.599225319e+00 4.26 -1.573092276e+00 -1.573092276e+00 4.28 -1.535671309e+00 -1.535671309e+00 4.30 -1.454533386e+00 -1.454533386e+00 4.32 -1.301228105e+00 -1.301228105e+00 4.34 -1.233136512e+00 -1.233136512e+00 4.36 -1.213474721e+00 -1.213474721e+00 4.38 -1.193739866e+00 -1.193739866e+00 4.40 -1.173937446e+00 -1.173937446e+00 4.42 -1.154078353e+00 -1.154078353e+00 4.44 -1.134178542e+00 -1.134178542e+00 4.46 -1.114258467e+00 -1.114258467e+00 4.48 -1.094342320e+00 -1.094342320e+00 4.50 -1.074457170e+00 -1.074457170e+00 4.52 -1.054632045e+00 -1.054632045e+00 4.54 -1.034897026e+00 -1.034897026e+00 4.56 -1.015282389e+00 -1.015282389e+00 4.58 -9.958178254e-01 -9.958178254e-01 4.60 -9.765317786e-01 -9.765317786e-01 4.62 -9.574508869e-01 -9.574508869e-01 4.64 -9.385995582e-01 -9.385995582e-01 4.66 -9.199996635e-01 -9.199996635e-01 4.68 -9.016703478e-01 -9.016703478e-01 4.70 -8.836279455e-01 -8.836279455e-01 4.72 -8.658859880e-01 -8.658859880e-01 4.74 -8.484552890e-01 -8.484552890e-01 4.76 -8.313440904e-01 -8.313440904e-01 4.78 -8.145582548e-01 -8.145582548e-01 4.80 -7.981014898e-01 -7.981014898e-01 4.82 -7.819755889e-01 -7.819755889e-01 4.84 -7.661806803e-01 -7.661806803e-01 4.86 -7.507154707e-01 -7.507154707e-01 4.88 -7.355774787e-01 -7.355774787e-01 4.90 -7.207632513e-01 -7.207632513e-01 4.92 -7.044564099e-01 -7.044564099e-01 4.94 -6.638659489e-01 -6.638659489e-01 4.96 -5.421654971e-01 -5.421654971e-01 4.98 -2.803182769e-01 -2.803182769e-01 5.00 -1.316710998e-22 -1.317165604e-22 5.02 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 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0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00