# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Choi-W-M-Kim-Y-Seol-D-Lee-B-J--Mn-Ni # implementation = 2017--Choi-W-M--Mn-Ni--LAMMPS--ipr1 # composition = MnNi2 # 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 4.191191724e+02 0.80 3.939710451e+02 0.82 3.703118788e+02 0.84 3.480511534e+02 0.86 3.271040974e+02 0.88 3.073912837e+02 0.90 2.888382522e+02 0.92 2.713751611e+02 0.94 2.549364640e+02 0.96 2.394606129e+02 0.98 2.248897853e+02 1.00 2.111696346e+02 1.02 1.982490632e+02 1.04 1.860800151e+02 1.06 1.746172892e+02 1.08 1.638183698e+02 1.10 1.536432732e+02 1.12 1.440544098e+02 1.14 1.350164580e+02 1.16 1.264962501e+02 1.18 1.184626673e+02 1.20 1.108865419e+02 1.22 1.037405658e+02 1.24 9.699920276e+01 1.26 9.063860431e+01 1.28 8.463652611e+01 1.30 7.897224545e+01 1.32 7.362647833e+01 1.34 6.858129555e+01 1.36 6.382003799e+01 1.38 5.932723073e+01 1.40 5.508849671e+01 1.42 5.109047033e+01 1.44 4.732071171e+01 1.46 4.376762274e+01 1.48 4.042036565e+01 1.50 3.726878526e+01 1.52 3.430333575e+01 1.54 3.151501283e+01 1.56 2.889529193e+01 1.58 2.643607283e+01 1.60 2.412963112e+01 1.62 2.196857641e+01 1.64 1.994581722e+01 1.66 1.805453211e+01 1.68 1.628814674e+01 1.70 1.464031605e+01 1.72 1.310491108e+01 1.74 1.167600963e+01 1.76 1.034788998e+01 1.78 9.115027181e+00 1.80 7.972091011e+00 1.82 6.913945274e+00 1.84 5.935647760e+00 1.86 5.032450525e+00 1.88 4.199800136e+00 1.90 3.433337623e+00 1.92 2.728897933e+00 1.94 2.082508780e+00 1.96 1.490388805e+00 1.98 9.489450459e-01 2.00 4.547696620e-01 2.02 4.635907786e-03 2.04 -4.045061069e-01 2.06 -7.755346940e-01 2.08 -1.111162034e+00 2.10 -1.413940048e+00 2.12 -1.686266567e+00 2.14 -1.930391706e+00 2.16 -2.148424372e+00 2.18 -2.342338846e+00 2.20 -2.513981361e+00 2.22 -2.665076647e+00 2.24 -2.797234363e+00 2.26 -2.911955424e+00 2.28 -3.010638135e+00 2.30 -3.094584161e+00 2.32 -3.165004272e+00 2.34 -3.223023872e+00 2.36 -3.269688290e+00 2.38 -3.305967831e+00 2.40 -3.332762590e+00 2.42 -3.350907011e+00 2.44 -3.361174216e+00 2.46 -3.364280090e+00 2.48 -3.360887138e+00 2.50 -3.351608115e+00 2.52 -3.337009440e+00 2.54 -3.317614405e+00 2.56 -3.293906180e+00 2.58 -3.266330629e+00 2.60 -3.235298946e+00 2.62 -3.201190121e+00 2.64 -3.164353239e+00 2.66 -3.125109632e+00 2.68 -3.083754877e+00 2.70 -3.040560672e+00 2.72 -2.995776569e+00 2.74 -2.949631600e+00 2.76 -2.902335782e+00 2.78 -2.854081521e+00 2.80 -2.805044918e+00 2.82 -2.755386979e+00 2.84 -2.705254746e+00 2.86 -2.654782342e+00 2.88 -2.604091943e+00 2.90 -2.553294685e+00 2.92 -2.502491496e+00 2.94 -2.451773881e+00 2.96 -2.401224640e+00 2.98 -2.350918536e+00 3.00 -2.300922923e+00 3.02 -2.251298314e+00 3.04 -2.202098921e+00 3.06 -2.153373149e+00 3.08 -2.105164052e+00 3.10 -2.057509762e+00 3.12 -2.010443882e+00 3.14 -1.963995849e+00 3.16 -1.918191274e+00 3.18 -1.873052256e+00 3.20 -1.828597670e+00 3.22 -1.784843435e+00 3.24 -1.741802764e+00 3.26 -1.699486394e+00 3.28 -1.657902795e+00 3.30 -1.617058372e+00 3.32 -1.576957641e+00 3.34 -1.537603402e+00 3.36 -1.498996891e+00 3.38 -1.461137723e+00 3.40 -1.422713717e+00 3.42 -1.370831242e+00 3.44 -1.269685424e+00 3.46 -1.105906886e+00 3.48 -1.065861109e+00 3.50 -1.036254331e+00 3.52 -1.007331283e+00 3.54 -9.790833674e-01 3.56 -9.515014982e-01 3.58 -9.245761689e-01 3.60 -8.982975103e-01 3.62 -8.726553443e-01 3.64 -8.476392338e-01 3.66 -8.232385278e-01 3.68 -7.994424029e-01 3.70 -7.762399004e-01 3.72 -7.536199611e-01 3.74 -7.315714561e-01 3.76 -7.100832154e-01 3.78 -6.891440533e-01 3.80 -6.687427918e-01 3.82 -6.488682813e-01 3.84 -6.295094197e-01 3.86 -6.106551694e-01 3.88 -5.922945721e-01 3.90 -5.744167629e-01 3.92 -5.558865585e-01 3.94 -5.226266289e-01 3.96 -4.376320308e-01 3.98 -2.465755749e-01 4.00 -1.672992333e-22 4.02 0.000000000e+00 4.04 0.000000000e+00 4.06 0.000000000e+00 4.08 0.000000000e+00 4.10 0.000000000e+00 4.12 0.000000000e+00 4.14 0.000000000e+00 4.16 0.000000000e+00 4.18 0.000000000e+00 4.20 0.000000000e+00 4.22 0.000000000e+00 4.24 0.000000000e+00 4.26 0.000000000e+00 4.28 0.000000000e+00 4.30 0.000000000e+00 4.32 0.000000000e+00 4.34 0.000000000e+00 4.36 0.000000000e+00 4.38 0.000000000e+00 4.40 0.000000000e+00 4.42 0.000000000e+00 4.44 0.000000000e+00 4.46 0.000000000e+00 4.48 0.000000000e+00 4.50 0.000000000e+00 4.52 0.000000000e+00 4.54 0.000000000e+00 4.56 0.000000000e+00 4.58 0.000000000e+00 4.60 0.000000000e+00 4.62 0.000000000e+00 4.64 0.000000000e+00 4.66 0.000000000e+00 4.68 0.000000000e+00 4.70 0.000000000e+00 4.72 0.000000000e+00 4.74 0.000000000e+00 4.76 0.000000000e+00 4.78 0.000000000e+00 4.80 0.000000000e+00 4.82 0.000000000e+00 4.84 0.000000000e+00 4.86 0.000000000e+00 4.88 0.000000000e+00 4.90 0.000000000e+00 4.92 0.000000000e+00 4.94 0.000000000e+00 4.96 0.000000000e+00 4.98 0.000000000e+00 5.00 0.000000000e+00 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