# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2015--Kim-Y-K-Jung-W-S-Lee-B-J--Ni-Al-Co # implementation = 2015--Kim-Y-K--Ni-Al-Co--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 3.146377783e+02 0.86 2.950089169e+02 0.88 2.765173049e+02 0.90 2.591000392e+02 0.92 2.426975710e+02 0.94 2.272535325e+02 0.96 2.127145727e+02 0.98 1.990302006e+02 1.00 1.861526372e+02 1.02 1.740366742e+02 1.04 1.626395405e+02 1.06 1.519207749e+02 1.08 1.418421056e+02 1.10 1.323673352e+02 1.12 1.234622328e+02 1.14 1.150944300e+02 1.16 1.072333236e+02 1.18 9.984998204e+01 1.20 9.291705778e+01 1.22 8.640870315e+01 1.24 8.030049120e+01 1.26 7.456934024e+01 1.28 6.919344243e+01 1.30 6.415219598e+01 1.32 5.942614083e+01 1.34 5.499689770e+01 1.36 5.084711026e+01 1.38 4.696039026e+01 1.40 4.332126558e+01 1.42 3.991513094e+01 1.44 3.672820117e+01 1.46 3.374746690e+01 1.48 3.096065261e+01 1.50 2.835617683e+01 1.52 2.592311446e+01 1.54 2.365116104e+01 1.56 2.153059888e+01 1.58 1.955226506e+01 1.60 1.770752098e+01 1.62 1.598822366e+01 1.64 1.438669848e+01 1.66 1.289571334e+01 1.68 1.150845427e+01 1.70 1.021850232e+01 1.72 9.019811584e+00 1.74 7.906688557e+00 1.76 6.873772465e+00 1.78 5.916016719e+00 1.80 5.028671334e+00 1.82 4.207266310e+00 1.84 3.447595902e+00 1.86 2.745703739e+00 1.88 2.097868749e+00 1.90 1.500591851e+00 1.92 9.505833663e-01 1.94 4.447511114e-01 1.96 -1.981085022e-02 1.98 -4.458328500e-01 2.00 -8.358796691e-01 2.02 -1.192360042e+00 2.04 -1.517535638e+00 2.06 -1.813529549e+00 2.08 -2.082334304e+00 2.10 -2.325819447e+00 2.12 -2.545738687e+00 2.14 -2.743736654e+00 2.16 -2.921355284e+00 2.18 -3.080039833e+00 2.20 -3.221144571e+00 2.22 -3.345939690e+00 2.24 -3.455628636e+00 2.26 -3.551299275e+00 2.28 -3.633989558e+00 2.30 -3.704684190e+00 2.32 -3.764294203e+00 2.34 -3.813671411e+00 2.36 -3.853611985e+00 2.38 -3.884859811e+00 2.40 -3.908109664e+00 2.42 -3.924010198e+00 2.44 -3.933166761e+00 2.46 -3.936144048e+00 2.48 -3.933468604e+00 2.50 -3.925631177e+00 2.52 -3.913088935e+00 2.54 -3.896267555e+00 2.56 -3.875563186e+00 2.58 -3.851344304e+00 2.60 -3.823953447e+00 2.62 -3.793708858e+00 2.64 -3.760906022e+00 2.66 -3.725819117e+00 2.68 -3.688702377e+00 2.70 -3.649791374e+00 2.72 -3.609304989e+00 2.74 -3.567449241e+00 2.76 -3.524405600e+00 2.78 -3.480340283e+00 2.80 -3.435418295e+00 2.82 -3.389786112e+00 2.84 -3.343578584e+00 2.86 -3.296919721e+00 2.88 -3.249923409e+00 2.90 -3.202694103e+00 2.92 -3.155327461e+00 2.94 -3.107910946e+00 2.96 -3.060524388e+00 2.98 -3.013240511e+00 3.00 -2.966125429e+00 3.02 -2.919239104e+00 3.04 -2.872635782e+00 3.06 -2.826364398e+00 3.08 -2.780468953e+00 3.10 -2.734988872e+00 3.12 -2.689959329e+00 3.14 -2.645411566e+00 3.16 -2.601373175e+00 3.18 -2.557868370e+00 3.20 -2.514918243e+00 3.22 -2.472540994e+00 3.24 -2.430752158e+00 3.26 -2.389564803e+00 3.28 -2.348989725e+00 3.30 -2.309035626e+00 3.32 -2.269709281e+00 3.34 -2.231015690e+00 3.36 -2.192958223e+00 3.38 -2.155538756e+00 3.40 -2.118757792e+00 3.42 -2.082614582e+00 3.44 -2.047107227e+00 3.46 -2.012232783e+00 3.48 -1.977987351e+00 3.50 -1.944366165e+00 3.52 -1.911363671e+00 3.54 -1.878973604e+00 3.56 -1.847189054e+00 3.58 -1.816002533e+00 3.60 -1.785406033e+00 3.62 -1.755391082e+00 3.64 -1.725948797e+00 3.66 -1.697069926e+00 3.68 -1.668744902e+00 3.70 -1.640963874e+00 3.72 -1.613716756e+00 3.74 -1.586993251e+00 3.76 -1.560782897e+00 3.78 -1.535075088e+00 3.80 -1.509859109e+00 3.82 -1.485113270e+00 3.84 -1.459873530e+00 3.86 -1.428632815e+00 3.88 -1.364754819e+00 3.90 -1.266263238e+00 3.92 -1.243764942e+00 3.94 -1.221625037e+00 3.96 -1.199839314e+00 3.98 -1.178403545e+00 4.00 -1.157313488e+00 4.02 -1.136564892e+00 4.04 -1.116153500e+00 4.06 -1.096075052e+00 4.08 -1.076325289e+00 4.10 -1.056899956e+00 4.12 -1.037794803e+00 4.14 -1.019005590e+00 4.16 -1.000528088e+00 4.18 -9.823580815e-01 4.20 -9.644913708e-01 4.22 -9.469237743e-01 4.24 -9.296511304e-01 4.26 -9.126692992e-01 4.28 -8.959741645e-01 4.30 -8.795616356e-01 4.32 -8.634276487e-01 4.34 -8.475681685e-01 4.36 -8.319791899e-01 4.38 -8.166567392e-01 4.40 -8.015968753e-01 4.42 -7.855555899e-01 4.44 -7.524798226e-01 4.46 -6.547594208e-01 4.48 -3.970188978e-01 4.50 -4.350907358e-22 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