# 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 = ClCsF2 # 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 2024-11-27 r L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 nan nan 0.88 nan nan 0.90 nan nan 0.92 nan nan 0.94 nan nan 0.96 nan nan 0.98 nan nan 1.00 nan nan 1.02 nan nan 1.04 nan nan 1.06 nan nan 1.08 nan nan 1.10 nan nan 1.12 nan nan 1.14 nan nan 1.16 nan nan 1.18 nan nan 1.20 nan nan 1.22 nan nan 1.24 nan nan 1.26 nan nan 1.28 nan nan 1.30 2.928231841e+05 2.928231841e+05 1.32 2.373529003e+05 2.373529003e+05 1.34 1.929948366e+05 1.929948366e+05 1.36 1.574038758e+05 1.574038758e+05 1.38 1.287541683e+05 1.287541683e+05 1.40 1.056193471e+05 1.056193471e+05 1.42 8.688059105e+04 8.688059105e+04 1.44 7.165758189e+04 7.165758189e+04 1.46 5.925496060e+04 5.925496060e+04 1.48 4.912206983e+04 4.912206983e+04 1.50 4.082104951e+04 4.082104951e+04 1.52 3.400254464e+04 3.400254464e+04 1.54 2.838763680e+04 2.838763680e+04 1.56 2.375236287e+04 2.375236287e+04 1.58 1.991650695e+04 1.991650695e+04 1.60 1.673477162e+04 1.673477162e+04 1.62 1.408956629e+04 1.408956629e+04 1.64 1.188551870e+04 1.188551870e+04 1.66 1.004511142e+04 1.004511142e+04 1.68 8.505127743e+03 8.505127743e+03 1.70 7.213905991e+03 7.213905991e+03 1.72 6.129119711e+03 6.129119711e+03 1.74 5.216011273e+03 5.216011273e+03 1.76 4.445971863e+03 4.445971863e+03 1.78 3.795370069e+03 3.795370069e+03 1.80 3.244730697e+03 3.244730697e+03 1.82 2.777899366e+03 2.777899366e+03 1.84 2.381469175e+03 2.381469175e+03 1.86 2.044267365e+03 2.044267365e+03 1.88 1.756989166e+03 1.756989166e+03 1.90 1.511882578e+03 1.511882578e+03 1.92 1.302448409e+03 1.302448409e+03 1.94 1.123237133e+03 1.123237133e+03 1.96 9.696714590e+02 9.696714590e+02 1.98 8.378820707e+02 8.378820707e+02 2.00 7.246492274e+02 7.246492274e+02 2.02 6.272438900e+02 6.272438900e+02 2.04 5.433509760e+02 5.433509760e+02 2.06 4.710104403e+02 4.710104403e+02 2.08 4.085598387e+02 4.085598387e+02 2.10 3.545883888e+02 3.545883888e+02 2.12 3.078927416e+02 3.078927416e+02 2.14 2.674504864e+02 2.674504864e+02 2.16 2.323905647e+02 2.323905647e+02 2.18 2.019678778e+02 2.019678778e+02 2.20 1.755452227e+02 1.755452227e+02 2.22 1.525768956e+02 1.525768956e+02 2.24 1.325951045e+02 1.325951045e+02 2.26 1.151929062e+02 1.151929062e+02 2.28 1.000318952e+02 1.000318952e+02 2.30 8.681483558e+01 8.681483558e+01 2.32 7.528555526e+01 7.528555526e+01 2.34 6.522202278e+01 6.522202278e+01 2.36 5.643507851e+01 5.643507851e+01 2.38 4.875984281e+01 4.875984281e+01 2.40 4.205286394e+01 4.205286394e+01 2.42 3.619115104e+01 3.619115104e+01 2.44 3.106649286e+01 3.106649286e+01 2.46 2.658432801e+01 2.658432801e+01 2.48 2.266655714e+01 2.266655714e+01 2.50 1.924254532e+01 1.924254532e+01 2.52 1.624988329e+01 1.624988329e+01 2.54 1.363620755e+01 1.363620755e+01 2.56 1.135469552e+01 1.135469552e+01 2.58 9.364501967e+00 9.364501967e+00 2.60 7.629842649e+00 7.629842649e+00 2.62 6.119245569e+00 6.119245569e+00 2.64 4.805475537e+00 4.805475537e+00 2.66 3.664301501e+00 3.664301501e+00 2.68 2.674285906e+00 2.674285906e+00 2.70 1.816769181e+00 1.816769181e+00 2.72 1.074784637e+00 1.074784637e+00 2.74 4.353535284e-01 4.353535284e-01 2.76 -1.136160034e-01 -1.136160034e-01 2.78 -5.833193542e-01 -5.833193542e-01 2.80 -9.836124323e-01 -9.836124323e-01 2.82 -1.323172665e+00 -1.323172665e+00 2.84 -1.609638491e+00 -1.609638491e+00 2.86 -1.849873435e+00 -1.849873435e+00 2.88 -2.049636692e+00 -2.049636692e+00 2.90 -2.214081860e+00 -2.214081860e+00 2.92 -2.347773022e+00 -2.347773022e+00 2.94 -2.454734645e+00 -2.454734645e+00 2.96 -2.538475065e+00 -2.538475065e+00 2.98 -2.602063151e+00 -2.602063151e+00 3.00 -2.648261648e+00 -2.648261648e+00 3.02 -2.679517331e+00 -2.679517331e+00 3.04 -2.697658725e+00 -2.697658725e+00 3.06 -2.704426541e+00 -2.704426541e+00 3.08 -2.701386218e+00 -2.701386218e+00 3.10 -2.689900743e+00 -2.689900743e+00 3.12 -2.671157711e+00 -2.671157711e+00 3.14 -2.646192844e+00 -2.646192844e+00 3.16 -2.615910545e+00 -2.615910545e+00 3.18 -2.581101889e+00 -2.581101889e+00 3.20 -2.542460287e+00 -2.542460287e+00 3.22 -2.500595049e+00 -2.500595049e+00 3.24 -2.456176424e+00 -2.456176424e+00 3.26 -2.409603418e+00 -2.409603418e+00 3.28 -2.361206246e+00 -2.361206246e+00 3.30 -2.312041518e+00 -2.312041518e+00 3.32 -2.261754187e+00 -2.261754187e+00 3.34 -2.210503973e+00 -2.210503973e+00 3.36 -2.158581467e+00 -2.158581467e+00 3.38 -2.106253340e+00 -2.106253340e+00 3.40 -2.053760627e+00 -2.053760627e+00 3.42 -2.001316650e+00 -2.001316650e+00 3.44 -1.949134169e+00 -1.949134169e+00 3.46 -1.897365725e+00 -1.897365725e+00 3.48 -1.846137345e+00 -1.846137345e+00 3.50 -1.795575748e+00 -1.795575748e+00 3.52 -1.745789574e+00 -1.745789574e+00 3.54 -1.696870828e+00 -1.696870828e+00 3.56 -1.648896431e+00 -1.648896431e+00 3.58 -1.601928581e+00 -1.601928581e+00 3.60 -1.556016145e+00 -1.556016145e+00 3.62 -1.511307851e+00 -1.511307851e+00 3.64 -1.467838921e+00 -1.467838921e+00 3.66 -1.425462891e+00 -1.425462891e+00 3.68 -1.384196128e+00 -1.384196128e+00 3.70 -1.344287898e+00 -1.344287898e+00 3.72 -1.305430367e+00 -1.305430367e+00 3.74 -1.267620895e+00 -1.267620895e+00 3.76 -1.230851855e+00 -1.230851855e+00 3.78 -1.195110509e+00 -1.195110509e+00 3.80 -1.160380114e+00 -1.160380114e+00 3.82 -1.126638618e+00 -1.126638618e+00 3.84 -1.093893829e+00 -1.093893829e+00 3.86 -1.062091631e+00 -1.062091631e+00 3.88 -1.031205682e+00 -1.031205682e+00 3.90 -1.001213669e+00 -1.001213669e+00 3.92 -9.720934068e-01 -9.720934068e-01 3.94 -9.438232189e-01 -9.438232189e-01 3.96 -9.163822094e-01 -9.163822094e-01 3.98 -8.897504428e-01 -8.897504428e-01 4.00 -8.639090385e-01 -8.639090385e-01 4.02 -8.388402171e-01 -8.388402171e-01 4.04 -8.147578480e-01 -8.147578480e-01 4.06 -7.913956933e-01 -7.913956933e-01 4.08 -7.687095398e-01 -7.687095398e-01 4.10 -7.466944134e-01 -7.466944134e-01 4.12 -7.253444555e-01 -7.253444555e-01 4.14 -7.046529385e-01 -7.046529385e-01 4.16 -6.846122763e-01 -6.846122763e-01 4.18 -6.652140295e-01 -6.652140295e-01 4.20 -6.464489095e-01 -6.464489095e-01 4.22 -6.283067787e-01 -6.283067787e-01 4.24 -6.107766572e-01 -6.107766572e-01 4.26 -5.938720429e-01 -5.938720429e-01 4.28 -5.775535751e-01 -5.775535751e-01 4.30 -5.618050313e-01 -5.618050313e-01 4.32 -5.466123689e-01 -5.466123689e-01 4.34 -5.319610146e-01 -5.319610146e-01 4.36 -5.178354237e-01 -5.178354237e-01 4.38 -5.042191988e-01 -5.042191988e-01 4.40 -4.910951622e-01 -4.910951622e-01 4.42 -4.784453969e-01 -4.784453969e-01 4.44 -4.662512964e-01 -4.662512964e-01 4.46 -4.544936222e-01 -4.544936222e-01 4.48 -4.431525680e-01 -4.431525680e-01 4.50 -4.322078332e-01 -4.322078332e-01 4.52 -4.216387031e-01 -4.216387031e-01 4.54 -4.114241361e-01 -4.114241361e-01 4.56 -4.015428582e-01 -4.015428582e-01 4.58 -3.919734628e-01 -3.919734628e-01 4.60 -3.826945159e-01 -3.826945159e-01 4.62 -3.736845534e-01 -3.736845534e-01 4.64 -3.649214831e-01 -3.649214831e-01 4.66 -3.563850554e-01 -3.563850554e-01 4.68 -3.480555292e-01 -3.480555292e-01 4.70 -3.399133050e-01 -3.399133050e-01 4.72 -3.319384300e-01 -3.319384300e-01 4.74 -3.241124792e-01 -3.241124792e-01 4.76 -3.164178838e-01 -3.164178838e-01 4.78 -3.088380314e-01 -3.088380314e-01 4.80 -3.013573588e-01 -3.013573588e-01 4.82 -2.939614364e-01 -2.939614364e-01 4.84 -2.866370442e-01 -2.866370442e-01 4.86 -2.793722370e-01 -2.793722370e-01 4.88 -2.721563982e-01 -2.721563982e-01 4.90 -2.649802833e-01 -2.649802833e-01 4.92 -2.578360497e-01 -2.578360497e-01 4.94 -2.507172744e-01 -2.507172744e-01 4.96 -2.436189596e-01 -2.436189596e-01 4.98 -2.365375239e-01 -2.365375239e-01 5.00 -2.294707817e-01 -2.294707817e-01 5.02 -2.224179099e-01 -2.224179099e-01 5.04 -2.153794020e-01 -2.153794020e-01 5.06 -2.083570107e-01 -2.083570107e-01 5.08 -2.013536796e-01 -2.013536796e-01 5.10 -1.943734651e-01 -1.943734651e-01 5.12 -1.874214486e-01 -1.874214486e-01 5.14 -1.805036412e-01 -1.805036412e-01 5.16 -1.736268809e-01 -1.736268809e-01 5.18 -1.668151701e-01 -1.668151701e-01 5.20 -1.600980255e-01 -1.600980255e-01 5.22 -1.535641955e-01 -1.535641955e-01 5.24 -1.471114449e-01 -1.471114449e-01 5.26 -1.407147138e-01 -1.407147138e-01 5.28 -1.343868095e-01 -1.343868095e-01 5.30 -1.281402148e-01 -1.281402148e-01 5.32 -1.219870056e-01 -1.219870056e-01 5.34 -1.159387721e-01 -1.159387721e-01 5.36 -1.100065449e-01 -1.100065449e-01 5.38 -1.042007261e-01 -1.042007261e-01 5.40 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-1.247120882e-02 5.92 -1.109696211e-02 -1.109696211e-02 5.94 -9.836680469e-03 -9.836680469e-03 5.96 -8.684605819e-03 -8.684605819e-03 5.98 -7.633192882e-03 -7.633192882e-03 6.00 -6.676070437e-03 -6.676070437e-03