# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 1995--Angelo-J-E-Moody-N-R-Baskes-M-I--Ni-Al-H # implementation = 1995--Angelo-J-E--Ni-Al-H--LAMMPS--ipr1 # composition = Al2Ni # 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 nan 0.86 nan 0.88 1.320128390e+02 0.90 1.230267946e+02 0.92 1.148011134e+02 0.94 1.072390332e+02 0.96 1.002999768e+02 0.98 9.396820459e+01 1.00 8.816477467e+01 1.02 8.280440226e+01 1.04 7.780021853e+01 1.06 7.314546392e+01 1.08 6.879845638e+01 1.10 6.473170319e+01 1.12 6.093897255e+01 1.14 5.737870695e+01 1.16 5.403368054e+01 1.18 5.090499046e+01 1.20 4.796707413e+01 1.22 4.518420438e+01 1.24 4.254692792e+01 1.26 4.005272031e+01 1.28 3.767138315e+01 1.30 3.539744422e+01 1.32 3.322962695e+01 1.34 3.117968744e+01 1.36 2.925077117e+01 1.38 2.742753708e+01 1.40 2.570034077e+01 1.42 2.405809148e+01 1.44 2.249316827e+01 1.46 2.101195270e+01 1.48 1.961337706e+01 1.50 1.828607023e+01 1.52 1.702267144e+01 1.54 1.580961934e+01 1.56 1.463982223e+01 1.58 1.350664379e+01 1.60 1.241521036e+01 1.62 1.138160068e+01 1.64 1.040512573e+01 1.66 9.478779999e+00 1.68 8.599580144e+00 1.70 7.766933007e+00 1.72 6.980013866e+00 1.74 6.235508699e+00 1.76 5.529133706e+00 1.78 4.856826855e+00 1.80 4.215999412e+00 1.82 3.607955687e+00 1.84 3.037174463e+00 1.86 2.503248764e+00 1.88 2.002577401e+00 1.90 1.531840023e+00 1.92 1.086916696e+00 1.94 6.646996516e-01 1.96 2.652011725e-01 1.98 -1.098679570e-01 2.00 -4.609907052e-01 2.02 -7.900315429e-01 2.04 -1.098848839e+00 2.06 -1.389241812e+00 2.08 -1.663118860e+00 2.10 -1.922474731e+00 2.12 -2.168628835e+00 2.14 -2.401002642e+00 2.16 -2.616183447e+00 2.18 -2.809851770e+00 2.20 -2.980691530e+00 2.22 -3.132135062e+00 2.24 -3.268060169e+00 2.26 -3.389810825e+00 2.28 -3.497992145e+00 2.30 -3.593137699e+00 2.32 -3.675692291e+00 2.34 -3.745983108e+00 2.36 -3.804149515e+00 2.38 -3.850041723e+00 2.40 -3.883175437e+00 2.42 -3.903059753e+00 2.44 -3.910015245e+00 2.46 -3.905626307e+00 2.48 -3.892505779e+00 2.50 -3.872793020e+00 2.52 -3.847388311e+00 2.54 -3.816836541e+00 2.56 -3.781658645e+00 2.58 -3.742373592e+00 2.60 -3.699494218e+00 2.62 -3.653535007e+00 2.64 -3.605014678e+00 2.66 -3.554456132e+00 2.68 -3.502384550e+00 2.70 -3.449303935e+00 2.72 -3.395655379e+00 2.74 -3.341735050e+00 2.76 -3.287595292e+00 2.78 -3.233049539e+00 2.80 -3.177959984e+00 2.82 -3.122478970e+00 2.84 -3.066847900e+00 2.86 -3.011131075e+00 2.88 -2.955068095e+00 2.90 -2.898554568e+00 2.92 -2.841711191e+00 2.94 -2.784595068e+00 2.96 -2.727277981e+00 2.98 -2.669841847e+00 3.00 -2.612371068e+00 3.02 -2.554959086e+00 3.04 -2.497718735e+00 3.06 -2.440787310e+00 3.08 -2.384321869e+00 3.10 -2.328477737e+00 3.12 -2.273380515e+00 3.14 -2.219124120e+00 3.16 -2.165789878e+00 3.18 -2.113466118e+00 3.20 -2.062247752e+00 3.22 -2.012238547e+00 3.24 -1.963551519e+00 3.26 -1.916306935e+00 3.28 -1.870625828e+00 3.30 -1.826616512e+00 3.32 -1.784348828e+00 3.34 -1.743808813e+00 3.36 -1.704844257e+00 3.38 -1.667115120e+00 3.40 -1.630132900e+00 3.42 -1.593460495e+00 3.44 -1.556906056e+00 3.46 -1.520433716e+00 3.48 -1.484060303e+00 3.50 -1.447862912e+00 3.52 -1.411979524e+00 3.54 -1.376584993e+00 3.56 -1.341797362e+00 3.58 -1.307653010e+00 3.60 -1.274150832e+00 3.62 -1.241283443e+00 3.64 -1.209045833e+00 3.66 -1.177432119e+00 3.68 -1.146436030e+00 3.70 -1.116051424e+00 3.72 -1.086271907e+00 3.74 -1.057090728e+00 3.76 -1.028501294e+00 3.78 -1.000496784e+00 3.80 -9.730704735e-01 3.82 -9.462154737e-01 3.84 -9.199250659e-01 3.86 -8.941924403e-01 3.88 -8.690109562e-01 3.90 -8.443737830e-01 3.92 -8.202746960e-01 3.94 -7.967068968e-01 3.96 -7.736646643e-01 3.98 -7.511412541e-01 4.00 -7.291311592e-01 4.02 -7.076287642e-01 4.04 -6.866276379e-01 4.06 -6.661237351e-01 4.08 -6.461112899e-01 4.10 -6.265844445e-01 4.12 -6.075408364e-01 4.14 -5.889753539e-01 4.16 -5.708815274e-01 4.18 -5.532568019e-01 4.20 -5.360995888e-01 4.22 -5.194060339e-01 4.24 -5.030560572e-01 4.26 -4.868697967e-01 4.28 -4.712410066e-01 4.30 -4.565034870e-01 4.32 -4.429050698e-01 4.34 -4.307499643e-01 4.36 -4.191879758e-01 4.38 -4.072140744e-01 4.40 -3.941309373e-01 4.42 -3.795087323e-01 4.44 -3.631490601e-01 4.46 -3.452824761e-01 4.48 -3.267110406e-01 4.50 -3.081178118e-01 4.52 -2.900087053e-01 4.54 -2.727426043e-01 4.56 -2.565557792e-01 4.58 -2.415863132e-01 4.60 -2.278834373e-01 4.62 -2.153700130e-01 4.64 -2.040498317e-01 4.66 -1.939098298e-01 4.68 -1.848978597e-01 4.70 -1.769268415e-01 4.72 -1.698792760e-01 4.74 -1.636203005e-01 4.76 -1.580733844e-01 4.78 -1.530013848e-01 4.80 -1.481418692e-01 4.82 -1.432865173e-01 4.84 -1.382950035e-01 4.86 -1.330916322e-01 4.88 -1.276365304e-01 4.90 -1.219079930e-01 4.92 -1.158981782e-01 4.94 -1.096108128e-01 4.96 -1.030514234e-01 4.98 -9.628220229e-02 5.00 -8.940169734e-02 5.02 -8.249361843e-02 5.04 -7.562882246e-02 5.06 -6.886731635e-02 5.08 -6.226002924e-02 5.10 -5.585037764e-02 5.12 -4.967564087e-02 5.14 -4.376816103e-02 5.16 -3.815637403e-02 5.18 -3.286567264e-02 5.20 -2.791909191e-02 5.22 -2.333779697e-02 5.24 -1.914133753e-02 5.26 -1.534761616e-02 5.28 -1.197249528e-02 5.30 -9.028947591e-03 5.32 -6.525636278e-03 5.34 -4.464820887e-03 5.36 -2.839532894e-03 5.38 -1.630139593e-03 5.40 -8.007501194e-04 5.42 -2.965934355e-04 5.44 -4.441949320e-05 5.46 4.114177338e-05 5.48 4.313925286e-05 5.50 2.286278657e-05 5.52 8.129796309e-06 5.54 1.932985520e-06 5.56 2.464669101e-07 5.58 9.886032639e-09 5.60 3.360281599e-11 5.62 1.157799303e-14 5.64 5.517067516e-23 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