# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2007--Silva-A-C-Agren-J-Clavaguera-Mora-M-T-et-al--Al-Ni # implementation = 2007--Silva-A-C--Al-Ni--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 2.765173052e+02 0.90 2.591000395e+02 0.92 2.426975713e+02 0.94 2.272535328e+02 0.96 2.127145729e+02 0.98 1.990302008e+02 1.00 1.861526374e+02 1.02 1.740366744e+02 1.04 1.626395407e+02 1.06 1.519207751e+02 1.08 1.418421057e+02 1.10 1.323673353e+02 1.12 1.234622329e+02 1.14 1.150944301e+02 1.16 1.072333237e+02 1.18 9.984998215e+01 1.20 9.291705788e+01 1.22 8.640870326e+01 1.24 8.030049129e+01 1.26 7.456934032e+01 1.28 6.919344250e+01 1.30 6.415219605e+01 1.32 5.942614090e+01 1.34 5.499689777e+01 1.36 5.084711031e+01 1.38 4.696039030e+01 1.40 4.332126563e+01 1.42 3.991513099e+01 1.44 3.672820121e+01 1.46 3.374746693e+01 1.48 3.096065264e+01 1.50 2.835617686e+01 1.52 2.592311449e+01 1.54 2.365116106e+01 1.56 2.153059890e+01 1.58 1.955226508e+01 1.60 1.770752100e+01 1.62 1.598822368e+01 1.64 1.438669849e+01 1.66 1.289571335e+01 1.68 1.150845429e+01 1.70 1.021850233e+01 1.72 9.019811596e+00 1.74 7.906688566e+00 1.76 6.873772475e+00 1.78 5.916016729e+00 1.80 5.028671343e+00 1.82 4.207266317e+00 1.84 3.447595907e+00 1.86 2.745703744e+00 1.88 2.097868754e+00 1.90 1.500591855e+00 1.92 9.505833689e-01 1.94 4.447511134e-01 1.96 -1.981084798e-02 1.98 -4.458328474e-01 2.00 -8.358796674e-01 2.02 -1.192360041e+00 2.04 -1.517535637e+00 2.06 -1.813529547e+00 2.08 -2.082334303e+00 2.10 -2.325819446e+00 2.12 -2.545738686e+00 2.14 -2.743736654e+00 2.16 -2.921355282e+00 2.18 -3.080039832e+00 2.20 -3.221144570e+00 2.22 -3.345938146e+00 2.24 -3.455608650e+00 2.26 -3.551268398e+00 2.28 -3.633958437e+00 2.30 -3.704652802e+00 2.32 -3.764262528e+00 2.34 -3.813639434e+00 2.36 -3.853579797e+00 2.38 -3.884835109e+00 2.40 -3.908109665e+00 2.42 -3.924010199e+00 2.44 -3.933166761e+00 2.46 -3.936144048e+00 2.48 -3.933468605e+00 2.50 -3.925631178e+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 -3.649791372e+00 2.72 -3.609304212e+00 2.74 -3.567442678e+00 2.76 -3.524393290e+00 2.78 -3.480328297e+00 2.80 -3.435406622e+00 2.82 -3.389774741e+00 2.84 -3.343567505e+00 2.86 -3.296908922e+00 2.88 -3.249912882e+00 2.90 -3.202684168e+00 2.92 -3.155321341e+00 2.94 -3.107910946e+00 2.96 -3.060524387e+00 2.98 -3.013240511e+00 3.00 -2.966125428e+00 3.02 -2.919239103e+00 3.04 -2.872635782e+00 3.06 -2.826364398e+00 3.08 -2.780468953e+00 3.10 -2.734988871e+00 3.12 -2.689959329e+00 3.14 -2.645411566e+00 3.16 -2.601373175e+00 3.18 -2.557868370e+00 3.20 -2.514918242e+00 3.22 -2.472540994e+00 3.24 -2.430752158e+00 3.26 -2.389564802e+00 3.28 -2.348989724e+00 3.30 -2.309035626e+00 3.32 -2.269709281e+00 3.34 -2.231015689e+00 3.36 -2.192958222e+00 3.38 -2.155538755e+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 -1.944366164e+00 3.52 -1.911363671e+00 3.54 -1.878973603e+00 3.56 -1.847189053e+00 3.58 -1.816002533e+00 3.60 -1.785406033e+00 3.62 -1.755391082e+00 3.64 -1.725948796e+00 3.66 -1.697069926e+00 3.68 -1.668744901e+00 3.70 -1.640963874e+00 3.72 -1.613716755e+00 3.74 -1.586993251e+00 3.76 -1.560782897e+00 3.78 -1.535075088e+00 3.80 -1.509859109e+00 3.82 -1.485124161e+00 3.84 -1.460859390e+00 3.86 -1.437053905e+00 3.88 -1.413696808e+00 3.90 -1.390777211e+00 3.92 -1.368284258e+00 3.94 -1.346207143e+00 3.96 -1.324535133e+00 3.98 -1.303257578e+00 4.00 -1.282363937e+00 4.02 -1.261843785e+00 4.04 -1.241686836e+00 4.06 -1.221882954e+00 4.08 -1.202413393e+00 4.10 -1.182484266e+00 4.12 -1.156279031e+00 4.14 -1.090798753e+00 4.16 -1.000528088e+00 4.18 -9.823580810e-01 4.20 -9.644913703e-01 4.22 -9.469237738e-01 4.24 -9.296511299e-01 4.26 -9.126692987e-01 4.28 -8.959741640e-01 4.30 -8.795616351e-01 4.32 -8.634276481e-01 4.34 -8.475681680e-01 4.36 -8.319791894e-01 4.38 -8.166567387e-01 4.40 -8.015968748e-01 4.42 -7.867956906e-01 4.44 -7.722493139e-01 4.46 -7.579539089e-01 4.48 -7.439056764e-01 4.50 -7.301008555e-01 4.52 -7.165357239e-01 4.54 -7.032065987e-01 4.56 -6.901098369e-01 4.58 -6.772418364e-01 4.60 -6.645990360e-01 4.62 -6.521779160e-01 4.64 -6.399749984e-01 4.66 -6.279868475e-01 4.68 -6.162100698e-01 4.70 -6.046413140e-01 4.72 -5.923072247e-01 4.74 -5.666895649e-01 4.76 -4.912223844e-01 4.78 -2.954023474e-01 4.80 -2.393762781e-22 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