# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Wu-C-Lee-B-J-Su-X--Ni-Cr-Fe # implementation = 2017--Wu-C--Ni-Cr-Fe--LAMMPS--ipr1 # composition = Cr2Ni # 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 7.672320143e+02 0.80 7.120350454e+02 0.82 6.606071181e+02 0.84 6.127003124e+02 0.86 5.680825265e+02 0.88 5.265364910e+02 0.90 4.878588438e+02 0.92 4.518592622e+02 0.94 4.183596818e+02 0.96 3.871935190e+02 0.98 3.582049046e+02 1.00 3.312480169e+02 1.02 3.061864565e+02 1.04 2.828926581e+02 1.06 2.612473377e+02 1.08 2.411389396e+02 1.10 2.224631536e+02 1.12 2.051225095e+02 1.14 1.890259439e+02 1.16 1.740883895e+02 1.18 1.602303905e+02 1.20 1.473777425e+02 1.22 1.354611556e+02 1.24 1.244159652e+02 1.26 1.141818509e+02 1.28 1.047024970e+02 1.30 9.592533011e+01 1.32 8.780128128e+01 1.34 8.028456203e+01 1.36 7.333245425e+01 1.38 6.690511277e+01 1.40 6.096538019e+01 1.42 5.547860372e+01 1.44 5.041242579e+01 1.46 4.573668465e+01 1.48 4.142329614e+01 1.50 3.744611479e+01 1.52 3.378080385e+01 1.54 3.040471400e+01 1.56 2.729676991e+01 1.58 2.443736437e+01 1.60 2.180825938e+01 1.62 1.939249366e+01 1.64 1.717431205e+01 1.66 1.513912836e+01 1.68 1.327338666e+01 1.70 1.156447404e+01 1.72 1.000065861e+01 1.74 8.571031310e+00 1.76 7.265451421e+00 1.78 6.074495410e+00 1.80 4.989409054e+00 1.82 4.002062540e+00 1.84 3.104908438e+00 1.86 2.290942317e+00 1.88 1.553664376e+00 1.90 8.870015636e-01 1.92 2.852807958e-01 1.94 -2.567437107e-01 1.96 -7.439184079e-01 1.98 -1.180719757e+00 2.00 -1.571281270e+00 2.02 -1.919417763e+00 2.04 -2.228651024e+00 2.06 -2.502229886e+00 2.08 -2.743150948e+00 2.10 -2.954177386e+00 2.12 -3.137856425e+00 2.14 -3.296535565e+00 2.16 -3.432377640e+00 2.18 -3.547358416e+00 2.20 -3.643229737e+00 2.22 -3.721596249e+00 2.24 -3.783946551e+00 2.26 -3.831661177e+00 2.28 -3.866020043e+00 2.30 -3.888209434e+00 2.32 -3.899328519e+00 2.34 -3.900395455e+00 2.36 -3.892353082e+00 2.38 -3.876074241e+00 2.40 -3.852366741e+00 2.42 -3.821977988e+00 2.44 -3.785599300e+00 2.46 -3.743869925e+00 2.48 -3.697380785e+00 2.50 -3.646677943e+00 2.52 -3.592263584e+00 2.54 -3.534582745e+00 2.56 -3.474038696e+00 2.58 -3.411005934e+00 2.60 -3.345832180e+00 2.62 -3.278840145e+00 2.64 -3.210329170e+00 2.66 -3.140576733e+00 2.68 -3.069839854e+00 2.70 -2.998356382e+00 2.72 -2.926346194e+00 2.74 -2.854012299e+00 2.76 -2.781541859e+00 2.78 -2.709107136e+00 2.80 -2.636866372e+00 2.82 -2.564964601e+00 2.84 -2.493534414e+00 2.86 -2.422696661e+00 2.88 -2.352561122e+00 2.90 -2.283227127e+00 2.92 -2.214784146e+00 2.94 -2.147312344e+00 2.96 -2.080883108e+00 2.98 -2.015559553e+00 3.00 -1.951396998e+00 3.02 -1.888443429e+00 3.04 -1.826739940e+00 3.06 -1.766321157e+00 3.08 -1.707215648e+00 3.10 -1.649446317e+00 3.12 -1.593030789e+00 3.14 -1.537981770e+00 3.16 -1.484307412e+00 3.18 -1.432011648e+00 3.20 -1.381094523e+00 3.22 -1.331552515e+00 3.24 -1.283378834e+00 3.26 -1.236563719e+00 3.28 -1.191094713e+00 3.30 -1.146956930e+00 3.32 -1.104133312e+00 3.34 -1.062604864e+00 3.36 -1.022350885e+00 3.38 -9.833488303e-01 3.40 -9.433756890e-01 3.42 -8.827622472e-01 3.44 -7.687231724e-01 3.46 -6.316812079e-01 3.48 -5.996108511e-01 3.50 -5.749368626e-01 3.52 -5.510515557e-01 3.54 -5.279374176e-01 3.56 -5.055767130e-01 3.58 -4.839515438e-01 3.60 -4.630439062e-01 3.62 -4.428357426e-01 3.64 -4.233089899e-01 3.66 -4.044456245e-01 3.68 -3.862277032e-01 3.70 -3.686374008e-01 3.72 -3.516570446e-01 3.74 -3.352691459e-01 3.76 -3.194564281e-01 3.78 -3.042018525e-01 3.80 -2.894886409e-01 3.82 -2.753002964e-01 3.84 -2.616206208e-01 3.86 -2.484337302e-01 3.88 -2.357240686e-01 3.90 -2.234764193e-01 3.92 -2.110740467e-01 3.94 -1.912790758e-01 3.96 -1.478907943e-01 3.98 -6.966823973e-02 4.00 -1.947496242e-23 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