# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Choi-W-M-Kim-Y-Seol-D-Lee-B-J--Cr-Mn # implementation = 2017--Choi-W-M--Cr-Mn--LAMMPS--ipr1 # composition = Cr2Mn # 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 4.996782414e+02 0.86 4.623844438e+02 0.88 4.277197010e+02 0.90 3.955058411e+02 0.92 3.655763793e+02 0.94 3.377757915e+02 0.96 3.119588088e+02 0.98 2.879897340e+02 1.00 2.657418311e+02 1.02 2.450967534e+02 1.04 2.259440068e+02 1.06 2.081804461e+02 1.08 1.917097827e+02 1.10 1.764421444e+02 1.12 1.622936909e+02 1.14 1.491862220e+02 1.16 1.370468090e+02 1.18 1.258074491e+02 1.20 1.154047424e+02 1.22 1.057795897e+02 1.24 9.687692517e+01 1.26 8.864546038e+01 1.28 8.103740013e+01 1.30 7.400820951e+01 1.32 6.751640000e+01 1.34 6.152332914e+01 1.36 5.599301277e+01 1.38 5.089194918e+01 1.40 4.618895444e+01 1.42 4.185500278e+01 1.44 3.786305529e+01 1.46 3.418795601e+01 1.48 3.080632035e+01 1.50 2.769641422e+01 1.52 2.483804121e+01 1.54 2.221243734e+01 1.56 1.980217277e+01 1.58 1.759106019e+01 1.60 1.556406929e+01 1.62 1.370724698e+01 1.64 1.200765207e+01 1.66 1.045331130e+01 1.68 9.033117599e+00 1.70 7.736759807e+00 1.72 6.554668581e+00 1.74 5.477965728e+00 1.76 4.498416881e+00 1.78 3.608387251e+00 1.80 2.800800286e+00 1.82 2.069099051e+00 1.84 1.407210150e+00 1.86 8.095100399e-01 1.88 2.707926835e-01 1.90 -2.137850951e-01 1.92 -6.487278117e-01 1.94 -1.038193332e+00 1.96 -1.386016554e+00 1.98 -1.695733281e+00 2.00 -1.970602391e+00 2.02 -2.213626431e+00 2.04 -2.427570737e+00 2.06 -2.614981189e+00 2.08 -2.778200689e+00 2.10 -2.919384455e+00 2.12 -3.040514213e+00 2.14 -3.143411357e+00 2.16 -3.229749155e+00 2.18 -3.301054565e+00 2.20 -3.358689569e+00 2.22 -3.403898785e+00 2.24 -3.437830417e+00 2.26 -3.461541548e+00 2.28 -3.476006842e+00 2.30 -3.482123942e+00 2.32 -3.480718517e+00 2.34 -3.472549824e+00 2.36 -3.458315596e+00 2.38 -3.438656584e+00 2.40 -3.414160793e+00 2.42 -3.385367415e+00 2.44 -3.352770493e+00 2.46 -3.316822324e+00 2.48 -3.277936624e+00 2.50 -3.236491474e+00 2.52 -3.192831608e+00 2.54 -3.147252429e+00 2.56 -3.099999476e+00 2.58 -3.051298151e+00 2.60 -3.001357017e+00 2.62 -2.950368883e+00 2.64 -2.898511838e+00 2.66 -2.845950210e+00 2.68 -2.792835475e+00 2.70 -2.739307096e+00 2.72 -2.685493331e+00 2.74 -2.631511968e+00 2.76 -2.577471031e+00 2.78 -2.523469436e+00 2.80 -2.469597600e+00 2.82 -2.415938025e+00 2.84 -2.362565831e+00 2.86 -2.309549266e+00 2.88 -2.256950178e+00 2.90 -2.204824457e+00 2.92 -2.153222452e+00 2.94 -2.102189359e+00 2.96 -2.051765584e+00 2.98 -2.001987084e+00 3.00 -1.952885685e+00 3.02 -1.904489381e+00 3.04 -1.856822609e+00 3.06 -1.809906515e+00 3.08 -1.763759191e+00 3.10 -1.718395908e+00 3.12 -1.673829328e+00 3.14 -1.630069699e+00 3.16 -1.587125045e+00 3.18 -1.545001340e+00 3.20 -1.503702665e+00 3.22 -1.463231366e+00 3.24 -1.423588191e+00 3.26 -1.384772425e+00 3.28 -1.346782012e+00 3.30 -1.309613667e+00 3.32 -1.273262991e+00 3.34 -1.237724564e+00 3.36 -1.202992043e+00 3.38 -1.169058244e+00 3.40 -1.135915231e+00 3.42 -1.103554385e+00 3.44 -1.071966475e+00 3.46 -1.041141728e+00 3.48 -1.011069886e+00 3.50 -9.817402636e-01 3.52 -9.531418027e-01 3.54 -9.252631189e-01 3.56 -8.980925484e-01 3.58 -8.716181902e-01 3.60 -8.458279451e-01 3.62 -8.207095518e-01 3.64 -7.962506207e-01 3.66 -7.724386649e-01 3.68 -7.492611287e-01 3.70 -7.267054143e-01 3.72 -7.047589057e-01 3.74 -6.834089918e-01 3.76 -6.626430862e-01 3.78 -6.424486467e-01 3.80 -6.228131923e-01 3.82 -6.036862050e-01 3.84 -5.817521390e-01 3.86 -5.421302079e-01 3.88 -4.707914159e-01 3.90 -4.164948595e-01 3.92 -4.037754601e-01 3.94 -3.914116349e-01 3.96 -3.793952998e-01 3.98 -3.677184409e-01 4.00 -3.563731219e-01 4.02 -3.453514915e-01 4.04 -3.346457897e-01 4.06 -3.242483535e-01 4.08 -3.141516220e-01 4.10 -3.043481406e-01 4.12 -2.948305657e-01 4.14 -2.855916674e-01 4.16 -2.766243328e-01 4.18 -2.679215688e-01 4.20 -2.594765036e-01 4.22 -2.512823892e-01 4.24 -2.433326023e-01 4.26 -2.356206458e-01 4.28 -2.281401492e-01 4.30 -2.208848691e-01 4.32 -2.138486900e-01 4.34 -2.070256236e-01 4.36 -2.004098092e-01 4.38 -1.939955129e-01 4.40 -1.877771272e-01 4.42 -1.812504029e-01 4.44 -1.682416962e-01 4.46 -1.340322601e-01 4.48 -6.595561160e-02 4.50 -4.219404341e-23 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