# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Zhou-X-W-Doty-F-P-Yang-P--Li-Na-K-Rb-Cs-F-Cl-Br-I # implementation = 2011--Zhou-X-W--Li-Na-K-Rb-Cs-F-Cl-Br-I--LAMMPS--ipr1 # composition = CsF3 # 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 A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 nan nan nan 1.02 nan nan nan 1.04 nan nan nan 1.06 nan nan nan 1.08 nan nan nan 1.10 nan nan nan 1.12 nan nan nan 1.14 5.384563192e+05 nan nan 1.16 4.227553478e+05 nan nan 1.18 3.332554392e+05 nan nan 1.20 2.637255086e+05 nan nan 1.22 2.094850804e+05 nan nan 1.24 1.670022367e+05 nan nan 1.26 1.335994868e+05 nan nan 1.28 1.072376138e+05 nan nan 1.30 8.635711716e+04 2.999143030e+05 4.089127871e+05 1.32 6.976037383e+04 2.424792908e+05 3.306466650e+05 1.34 5.652388342e+04 1.966507294e+05 2.681919645e+05 1.36 4.593273300e+04 1.599616715e+05 2.181891804e+05 1.38 3.743131028e+04 1.304954194e+05 1.780262938e+05 1.40 3.058630117e+04 1.067558630e+05 1.456662296e+05 1.42 2.505857945e+04 8.757243534e+04 1.195140802e+05 1.44 2.058177761e+04 7.202530197e+04 9.831695909e+04 1.46 1.694601385e+04 5.938914087e+04 8.108681788e+04 1.48 1.398535216e+04 4.909063795e+04 6.704270071e+04 1.50 1.156805241e+04 4.067491159e+04 5.556442891e+04 1.52 9.589465289e+03 3.377976706e+04 4.615877812e+04 1.54 7.965928130e+03 2.811622422e+04 3.843192699e+04 1.56 6.630570006e+03 2.345304919e+04 3.206856081e+04 1.58 5.529738591e+03 1.960425707e+04 2.681571633e+04 1.60 4.620192765e+03 1.642024400e+04 2.246935475e+04 1.62 3.867088456e+03 1.378028439e+04 1.886488686e+04 1.64 3.242254891e+03 1.158671243e+04 1.586922646e+04 1.66 2.722748370e+03 9.760122321e+03 1.337413035e+04 1.68 2.289975477e+03 8.235973202e+03 1.129161801e+04 1.70 1.928788331e+03 6.961647920e+03 9.549980903e+03 1.72 1.626793635e+03 5.894167731e+03 8.090592424e+03 1.74 1.373841097e+03 4.998271619e+03 6.865335762e+03 1.76 1.161609612e+03 4.244973554e+03 5.834742821e+03 1.78 9.832604866e+02 3.610463210e+03 4.966340308e+03 1.80 8.331415724e+02 3.075080866e+03 4.233337253e+03 1.82 7.065934659e+02 2.622585930e+03 3.613550517e+03 1.84 5.997608567e+02 2.239544354e+03 3.088625234e+03 1.86 5.094532723e+02 1.914788722e+03 2.643331293e+03 1.88 4.330142652e+02 1.639010889e+03 2.265036814e+03 1.90 3.682254285e+02 1.404481344e+03 1.943148333e+03 1.92 3.132453490e+02 1.204747887e+03 1.668849366e+03 1.94 2.665364485e+02 1.034412912e+03 1.434772115e+03 1.96 2.268132518e+02 8.889596660e+02 1.234746196e+03 1.98 1.930024779e+02 7.646018347e+02 1.063600434e+03 2.00 1.641918785e+02 6.581430079e+02 9.169764449e+02 2.02 1.396207391e+02 5.668901787e+02 7.911961834e+02 2.04 1.186495754e+02 4.885822842e+02 6.831689705e+02 2.06 1.007387056e+02 4.213092841e+02 5.902826356e+02 2.08 8.543231137e+01 3.634547479e+02 5.103268060e+02 2.10 7.234862025e+01 3.136511448e+02 4.414301631e+02 2.12 6.115636712e+01 2.707356239e+02 3.820104479e+02 2.14 5.157860386e+01 2.337236836e+02 3.307040978e+02 2.16 4.338103813e+01 2.017759843e+02 2.863632807e+02 2.18 3.636412339e+01 1.741753888e+02 2.480088670e+02 2.20 3.035765361e+01 1.503112837e+02 2.148054318e+02 2.22 2.521666106e+01 1.296632138e+02 1.860393997e+02 2.24 2.081900309e+01 1.117862882e+02 1.610984460e+02 2.26 1.705903581e+01 9.629960114e+01 1.394626467e+02 2.28 1.384503207e+01 8.287662763e+01 1.206834022e+02 2.30 1.110016634e+01 7.123716303e+01 1.043685110e+02 2.32 8.758775435e+00 6.114047329e+01 9.018797866e+01 2.34 6.763877761e+00 5.237920772e+01 7.785652303e+01 2.36 5.066989793e+00 4.477708720e+01 6.712879047e+01 2.38 3.626314843e+00 3.817914073e+01 5.779306420e+01 2.40 2.406261380e+00 3.245403414e+01 4.966641245e+01 2.42 1.376117675e+00 2.748421795e+01 4.259094948e+01 2.44 5.101920576e-01 2.317113159e+01 3.642968216e+01 2.46 -2.152658218e-01 1.942913834e+01 3.106483987e+01 2.48 -8.199546938e-01 1.618390646e+01 2.639331964e+01 2.50 -1.320790453e+00 1.337121696e+01 2.232565764e+01 2.52 -1.732393620e+00 1.093523030e+01 1.878460489e+01 2.54 -2.067399038e+00 8.827313772e+00 1.570304357e+01 2.56 -2.336734461e+00 7.005293100e+00 1.302259240e+01 2.58 -2.550172338e+00 5.432515864e+00 1.069247594e+01 2.60 -2.715528991e+00 4.076995160e+00 8.668472849e+00 2.62 -2.839876814e+00 2.910519002e+00 6.912029203e+00 2.64 -2.929378081e+00 1.909206816e+00 5.389520613e+00 2.66 -2.989366598e+00 1.051900512e+00 4.071606503e+00 2.68 -3.024418673e+00 3.201032928e-01 2.932669784e+00 2.70 -3.038717293e+00 -3.021616880e-01 1.949884132e+00 2.72 -3.035596052e+00 -8.287654066e-01 1.104526332e+00 2.74 -3.017928069e+00 -1.272633797e+00 3.793032674e-01 2.76 -2.988276206e+00 -1.644323424e+00 -2.411579180e-01 2.78 -2.948842937e+00 -1.953194765e+00 -7.699958949e-01 2.80 -2.901542040e+00 -2.207420827e+00 -1.218726965e+00 2.82 -2.847931483e+00 -2.414144817e+00 -1.597450689e+00 2.84 -2.789376866e+00 -2.579615730e+00 -1.915028362e+00 2.86 -2.727034544e+00 -2.709294204e+00 -2.179287718e+00 2.88 -2.661879643e+00 -2.807958425e+00 -2.397018224e+00 2.90 -2.594840223e+00 -2.879792133e+00 -2.574191452e+00 2.92 -2.526515765e+00 -2.928461232e+00 -2.716078961e+00 2.94 -2.457413000e+00 -2.957180372e+00 -2.827308551e+00 2.96 -2.388009344e+00 -2.968770726e+00 -2.911943207e+00 2.98 -2.318696762e+00 -2.965710026e+00 -2.973548561e+00 3.00 -2.249794651e+00 -2.950175835e+00 -3.015251919e+00 3.02 -2.181747777e+00 -2.924247205e+00 -3.040406131e+00 3.04 -2.114593400e+00 -2.889444243e+00 -3.050811324e+00 3.06 -2.048438589e+00 -2.847203348e+00 -3.048389916e+00 3.08 -1.983420329e+00 -2.798837027e+00 -3.034884756e+00 3.10 -1.919644933e+00 -2.745496638e+00 -3.011969643e+00 3.12 -1.857193356e+00 -2.688191281e+00 -2.981168138e+00 3.14 -1.796143188e+00 -2.627867223e+00 -2.943764509e+00 3.16 -1.736514287e+00 -2.565726355e+00 -2.900783058e+00 3.18 -1.678336900e+00 -2.501804869e+00 -2.853147519e+00 3.20 -1.621629927e+00 -2.436725117e+00 -2.801658243e+00 3.22 -1.566655483e+00 -2.370997717e+00 -2.747008488e+00 3.24 -1.513432618e+00 -2.305064844e+00 -2.689799217e+00 3.26 -1.461559623e+00 -2.239307597e+00 -2.630551701e+00 3.28 -1.411051071e+00 -2.174040029e+00 -2.569718588e+00 3.30 -1.361913234e+00 -2.109515951e+00 -2.507693587e+00 3.32 -1.314145334e+00 -2.045943549e+00 -2.444819894e+00 3.34 -1.267740625e+00 -1.983522280e+00 -2.381397471e+00 3.36 -1.222687326e+00 -1.922371417e+00 -2.317689297e+00 3.38 -1.178969426e+00 -1.862589103e+00 -2.253926693e+00 3.40 -1.136567373e+00 -1.804251413e+00 -2.190313824e+00 3.42 -1.095458664e+00 -1.747411169e+00 -2.127031479e+00 3.44 -1.055618359e+00 -1.692101518e+00 -2.064240204e+00 3.46 -1.017019517e+00 -1.638339147e+00 -2.002082889e+00 3.48 -9.796335838e-01 -1.586127144e+00 -1.940994374e+00 3.50 -9.434307279e-01 -1.535457527e+00 -1.880950493e+00 3.52 -9.083800291e-01 -1.486313318e+00 -1.821774350e+00 3.54 -8.744519984e-01 -1.438670627e+00 -1.763574983e+00 3.56 -8.416326075e-01 -1.392500664e+00 -1.706449240e+00 3.58 -8.098725245e-01 -1.347770383e+00 -1.650480555e+00 3.60 -7.791332786e-01 -1.304443950e+00 -1.595740864e+00 3.62 -7.494011251e-01 -1.262483687e+00 -1.542291395e+00 3.64 -7.206253056e-01 -1.221850826e+00 -1.490185278e+00 3.66 -6.927715371e-01 -1.182506111e+00 -1.439466777e+00 3.68 -6.658109213e-01 -1.144413812e+00 -1.390168905e+00 3.70 -6.397151975e-01 -1.107914516e+00 -1.342322096e+00 3.72 -6.144569231e-01 -1.072505105e+00 -1.295931650e+00 3.74 -5.900096334e-01 -1.038162892e+00 -1.251007511e+00 3.76 -5.663478528e-01 -1.004862781e+00 -1.207552928e+00 3.78 -5.434471030e-01 -9.725789117e-01 -1.165564941e+00 3.80 -5.212851575e-01 -9.412848880e-01 -1.125034856e+00 3.82 -4.998364422e-01 -9.109539800e-01 -1.085935099e+00 3.84 -4.790849915e-01 -8.815867751e-01 -1.048260580e+00 3.86 -4.590129442e-01 -8.531247457e-01 -1.011990732e+00 3.88 -4.396029928e-01 -8.255385242e-01 -9.770983530e-01 3.90 -4.208391927e-01 -7.988030419e-01 -9.435528948e-01 3.92 -4.027068941e-01 -7.728932831e-01 -9.113209029e-01 3.94 -3.851926503e-01 -7.477844159e-01 -8.803664345e-01 3.96 -3.682841088e-01 -7.234519036e-01 -8.506514582e-01 3.98 -3.519698846e-01 -6.998715997e-01 -8.221362328e-01 4.00 -3.362394212e-01 -6.770198258e-01 -7.947796608e-01 4.02 -3.210828412e-01 -6.548734345e-01 -7.685396176e-01 4.04 -3.064907906e-01 -6.334098583e-01 -7.433732528e-01 4.06 -2.924542804e-01 -6.126071451e-01 -7.192371681e-01 4.08 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-1.780626797e-03 -2.669521522e-03 5.86 -5.468817299e-04 -1.467241500e-03 -2.199397239e-03 5.88 -4.422136643e-04 -1.187120675e-03 -1.779182866e-03 5.90 -3.489171525e-04 -9.374204973e-04 -1.404611358e-03 5.92 -2.659933497e-04 -7.154693925e-04 -1.071674118e-03 5.94 -1.925070506e-04 -5.187660506e-04 -7.766180221e-04 5.96 -1.275855296e-04 -3.449763014e-04 -5.159407282e-04 5.98 -7.041700790e-05 -1.919289985e-04 -2.863845041e-04 6.00 -2.024880415e-05 -5.761105888e-05 -8.492878274e-05