# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2007--Mendelev-M-I-Han-S-Son-W-et-al--V-Fe # implementation = 2007--Mendelev-M-I--V-Fe--LAMMPS--ipr1 # composition = FeV2 # 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 3.831986924e+04 0.86 3.512336416e+04 0.88 3.221270298e+04 0.90 2.955788005e+04 0.92 2.713104563e+04 0.94 2.490687541e+04 0.96 2.286295661e+04 0.98 2.098181899e+04 1.00 1.924905889e+04 1.02 1.765217153e+04 1.04 1.617901549e+04 1.06 1.481782541e+04 1.08 1.355756461e+04 1.10 1.238950628e+04 1.12 1.130670736e+04 1.14 1.030246464e+04 1.16 9.370321237e+03 1.18 8.504603660e+03 1.20 7.700431411e+03 1.22 6.953006180e+03 1.24 6.257559329e+03 1.26 5.609568018e+03 1.28 5.004914683e+03 1.30 4.440116125e+03 1.32 3.912415883e+03 1.34 3.419174004e+03 1.36 2.957784632e+03 1.38 2.525646035e+03 1.40 2.120148426e+03 1.42 1.751685044e+03 1.44 1.441472514e+03 1.46 1.187842423e+03 1.48 9.802188392e+02 1.50 8.096948446e+02 1.52 6.692741296e+02 1.54 5.533948168e+02 1.56 4.576325593e+02 1.58 3.783962675e+02 1.60 3.127574153e+02 1.62 2.583213126e+02 1.64 2.131310199e+02 1.66 1.755788387e+02 1.68 1.443404086e+02 1.70 1.183561992e+02 1.72 9.677258082e+01 1.74 7.886777750e+01 1.76 6.403724309e+01 1.78 5.177375937e+01 1.80 4.165090714e+01 1.82 3.330584072e+01 1.84 2.643355607e+01 1.86 2.078030560e+01 1.88 1.613679768e+01 1.90 1.232973105e+01 1.92 9.216052044e+00 1.94 6.676268251e+00 1.96 4.610326968e+00 1.98 2.934201275e+00 2.00 1.577145983e+00 2.02 4.833976834e-01 2.04 -3.927826898e-01 2.06 -1.090745038e+00 2.08 -1.642529122e+00 2.10 -2.075182788e+00 2.12 -2.413677048e+00 2.14 -2.677844922e+00 2.16 -2.883231273e+00 2.18 -3.043968732e+00 2.20 -3.170994612e+00 2.22 -3.272572432e+00 2.24 -3.355484951e+00 2.26 -3.424952989e+00 2.28 -3.485339446e+00 2.30 -3.540640648e+00 2.32 -3.593778029e+00 2.34 -3.646525129e+00 2.36 -3.699774681e+00 2.38 -3.754103883e+00 2.40 -3.809535400e+00 2.42 -3.865404386e+00 2.44 -3.920738127e+00 2.46 -3.973349847e+00 2.48 -4.020123081e+00 2.50 -4.057424731e+00 2.52 -4.081686688e+00 2.54 -4.091967816e+00 2.56 -4.088763869e+00 2.58 -4.072741780e+00 2.60 -4.045155744e+00 2.62 -4.007098963e+00 2.64 -3.959257436e+00 2.66 -3.902583021e+00 2.68 -3.838409297e+00 2.70 -3.768440076e+00 2.72 -3.694336507e+00 2.74 -3.616250266e+00 2.76 -3.534191600e+00 2.78 -3.448494557e+00 2.80 -3.359353816e+00 2.82 -3.266928448e+00 2.84 -3.171491458e+00 2.86 -3.073300410e+00 2.88 -2.972580661e+00 2.90 -2.869524951e+00 2.92 -2.764401985e+00 2.94 -2.657861343e+00 2.96 -2.550635468e+00 2.98 -2.443435276e+00 3.00 -2.336946361e+00 3.02 -2.231806292e+00 3.04 -2.128533893e+00 3.06 -2.027486697e+00 3.08 -1.928862859e+00 3.10 -1.832804696e+00 3.12 -1.739400128e+00 3.14 -1.648681566e+00 3.16 -1.560624866e+00 3.18 -1.475144358e+00 3.20 -1.392087207e+00 3.22 -1.311317375e+00 3.24 -1.233005673e+00 3.26 -1.157399377e+00 3.28 -1.084737542e+00 3.30 -1.015249334e+00 3.32 -9.491139306e-01 3.34 -8.863438260e-01 3.36 -8.268985459e-01 3.38 -7.707215621e-01 3.40 -7.177220130e-01 3.42 -6.677440741e-01 3.44 -6.206033109e-01 3.46 -5.760905146e-01 3.48 -5.339834206e-01 3.50 -4.941571451e-01 3.52 -4.565262812e-01 3.54 -4.210134871e-01 3.56 -3.875230064e-01 3.58 -3.559769041e-01 3.60 -3.262718179e-01 3.62 -2.983095464e-01 3.64 -2.720361704e-01 3.66 -2.469592976e-01 3.68 -2.233447786e-01 3.70 -2.016896549e-01 3.72 -1.824183044e-01 3.74 -1.651953260e-01 3.76 -1.481883973e-01 3.78 -1.300112776e-01 3.80 -1.106626539e-01 3.82 -9.054007603e-02 3.84 -6.988464432e-02 3.86 -4.847584350e-02 3.88 -2.646533204e-02 3.90 -4.241607154e-03 3.92 1.738953637e-02 3.94 3.716590391e-02 3.96 5.442806899e-02 3.98 6.898558165e-02 4.00 8.093827583e-02 4.02 9.055217168e-02 4.04 9.817715294e-02 4.06 1.041957088e-01 4.08 1.089939005e-01 4.10 1.129475256e-01 4.12 1.163848316e-01 4.14 1.194884717e-01 4.16 1.223989385e-01 4.18 1.252522592e-01 4.20 1.281838206e-01 4.22 1.312906936e-01 4.24 1.345121355e-01 4.26 1.377522255e-01 4.28 1.409317954e-01 4.30 1.439804260e-01 4.32 1.468308169e-01 4.34 1.494202053e-01 4.36 1.516917945e-01 4.38 1.535948884e-01 4.40 1.550848898e-01 4.42 1.561233005e-01 4.44 1.566777215e-01 4.46 1.567218526e-01 4.48 1.562354936e-01 4.50 1.552045429e-01 4.52 1.536204549e-01 4.54 1.514786148e-01 4.56 1.487799636e-01 4.58 1.455315412e-01 4.60 1.417464878e-01 4.62 1.374440412e-01 4.64 1.326495403e-01 4.66 1.273944200e-01 4.68 1.217162190e-01 4.70 1.156585702e-01 4.72 1.092712092e-01 4.74 1.026099689e-01 4.76 9.573678207e-02 4.78 8.871967996e-02 4.80 8.163279408e-02 4.82 7.455596095e-02 4.84 6.757039438e-02 4.86 6.075435872e-02 4.88 5.418277417e-02 4.90 4.792721754e-02 4.92 4.204719637e-02 4.94 3.656397435e-02 4.96 3.148674500e-02 4.98 2.682136010e-02 5.00 2.257032605e-02 5.02 1.873280565e-02 5.04 1.530461966e-02 5.06 1.227824341e-02 5.08 9.642809343e-03 5.10 7.384105661e-03 5.12 5.484577616e-03 5.14 3.923326282e-03 5.16 2.676108834e-03 5.18 1.715339528e-03 5.20 1.010088553e-03 5.22 5.260818658e-04 5.24 2.257025040e-04 5.26 6.798941083e-05 5.28 8.638063532e-06 5.30 8.696517558e-11 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