# 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 = Cs2KRb # 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 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 3.480363780e+03 3.480363780e+03 1.30 3.260344134e+03 3.260344134e+03 1.32 3.055622066e+03 3.055622066e+03 1.34 2.865000632e+03 2.865000632e+03 1.36 2.687389222e+03 2.687389222e+03 1.38 2.521792159e+03 2.521792159e+03 1.40 2.367304809e+03 2.367304809e+03 1.42 2.223096165e+03 2.223096165e+03 1.44 2.088405501e+03 2.088405501e+03 1.46 1.962536084e+03 1.962536084e+03 1.48 1.844850202e+03 1.844850202e+03 1.50 1.734759787e+03 1.734759787e+03 1.52 1.631722391e+03 1.631722391e+03 1.54 1.535242476e+03 1.535242476e+03 1.56 1.444862299e+03 1.444862299e+03 1.58 1.360158957e+03 1.360158957e+03 1.60 1.280741596e+03 1.280741596e+03 1.62 1.206248969e+03 1.206248969e+03 1.64 1.136347234e+03 1.136347234e+03 1.66 1.070727907e+03 1.070727907e+03 1.68 1.009106483e+03 1.009106483e+03 1.70 9.512182260e+02 9.512182260e+02 1.72 8.968174926e+02 8.968174926e+02 1.74 8.456771856e+02 8.456771856e+02 1.76 7.975866764e+02 7.975866764e+02 1.78 7.523499699e+02 7.523499699e+02 1.80 7.097852039e+02 7.097852039e+02 1.82 6.697228555e+02 6.697228555e+02 1.84 6.320059846e+02 6.320059846e+02 1.86 5.964879344e+02 5.964879344e+02 1.88 5.630320638e+02 5.630320638e+02 1.90 5.315108180e+02 5.315108180e+02 1.92 5.018060314e+02 5.018060314e+02 1.94 4.738068509e+02 4.738068509e+02 1.96 4.474095723e+02 4.474095723e+02 1.98 4.225182701e+02 4.225182701e+02 2.00 3.990423186e+02 3.990423186e+02 2.02 3.768975473e+02 3.768975473e+02 2.04 3.560052339e+02 3.560052339e+02 2.06 3.362912963e+02 3.362912963e+02 2.08 3.176860597e+02 3.176860597e+02 2.10 3.001241797e+02 3.001241797e+02 2.12 2.835450433e+02 2.835450433e+02 2.14 2.678911755e+02 2.678911755e+02 2.16 2.531086104e+02 2.531086104e+02 2.18 2.391465925e+02 2.391465925e+02 2.20 2.259576687e+02 2.259576687e+02 2.22 2.134969111e+02 2.134969111e+02 2.24 2.017223821e+02 2.017223821e+02 2.26 1.905949930e+02 1.905949930e+02 2.28 1.800774772e+02 1.800774772e+02 2.30 1.701355959e+02 1.701355959e+02 2.32 1.607367455e+02 1.607367455e+02 2.34 1.518503271e+02 1.518503271e+02 2.36 1.434476439e+02 1.434476439e+02 2.38 1.355017731e+02 1.355017731e+02 2.40 1.279874428e+02 1.279874428e+02 2.42 1.208808893e+02 1.208808893e+02 2.44 1.141596879e+02 1.141596879e+02 2.46 1.078030612e+02 1.078030612e+02 2.48 1.017912264e+02 1.017912264e+02 2.50 9.610547368e+01 9.610547368e+01 2.52 9.072821460e+01 9.072821460e+01 2.54 8.564300117e+01 8.564300117e+01 2.56 8.083414858e+01 8.083414858e+01 2.58 7.628683042e+01 7.628683042e+01 2.60 7.198690714e+01 7.198690714e+01 2.62 6.792116367e+01 6.792116367e+01 2.64 6.407713785e+01 6.407713785e+01 2.66 6.044268091e+01 6.044268091e+01 2.68 5.700677639e+01 5.700677639e+01 2.70 5.375863750e+01 5.375863750e+01 2.72 5.068795012e+01 5.068795012e+01 2.74 4.778536120e+01 4.778536120e+01 2.76 4.504171019e+01 4.504171019e+01 2.78 4.244831213e+01 4.244831213e+01 2.80 3.999664135e+01 3.999664135e+01 2.82 3.767923276e+01 3.767923276e+01 2.84 3.548876469e+01 3.548876469e+01 2.86 3.341822935e+01 3.341822935e+01 2.88 3.146099885e+01 3.146099885e+01 2.90 2.961080717e+01 2.961080717e+01 2.92 2.786173328e+01 2.786173328e+01 2.94 2.620818501e+01 2.620818501e+01 2.96 2.464488384e+01 2.464488384e+01 2.98 2.316685011e+01 2.316685011e+01 3.00 2.176938883e+01 2.176938883e+01 3.02 2.044807573e+01 2.044807573e+01 3.04 1.919874371e+01 1.919874371e+01 3.06 1.801745494e+01 1.801745494e+01 3.08 1.690051112e+01 1.690051112e+01 3.10 1.584446705e+01 1.584446705e+01 3.12 1.484605078e+01 1.484605078e+01 3.14 1.390213678e+01 1.390213678e+01 3.16 1.300988702e+01 1.300988702e+01 3.18 1.216655256e+01 1.216655256e+01 3.20 1.136956051e+01 1.136956051e+01 3.22 1.061651502e+01 1.061651502e+01 3.24 9.905126226e+00 9.905126226e+00 3.26 9.233232886e+00 9.233232886e+00 3.28 8.598793158e+00 8.598793158e+00 3.30 7.999876124e+00 7.999876124e+00 3.32 7.434653922e+00 7.434653922e+00 3.34 6.901394543e+00 6.901394543e+00 3.36 6.398455238e+00 6.398455238e+00 3.38 5.924276528e+00 5.924276528e+00 3.40 5.477376780e+00 5.477376780e+00 3.42 5.056347305e+00 5.056347305e+00 3.44 4.659847942e+00 4.659847942e+00 3.46 4.286603092e+00 4.286603092e+00 3.48 3.935307658e+00 3.935307658e+00 3.50 3.604828564e+00 3.604828564e+00 3.52 3.294174228e+00 3.294174228e+00 3.54 3.002285482e+00 3.002285482e+00 3.56 2.727980977e+00 2.727980977e+00 3.58 2.470498141e+00 2.470498141e+00 3.60 2.228915408e+00 2.228915408e+00 3.62 2.002331033e+00 2.002331033e+00 3.64 1.789992506e+00 1.789992506e+00 3.66 1.591106948e+00 1.591106948e+00 3.68 1.404922883e+00 1.404922883e+00 3.70 1.230728311e+00 1.230728311e+00 3.72 1.067848896e+00 1.067848896e+00 3.74 9.156462373e-01 9.156462373e-01 3.76 7.735162323e-01 7.735162323e-01 3.78 6.408874937e-01 6.408874937e-01 3.80 5.172198300e-01 5.172198300e-01 3.82 4.020027711e-01 4.020027711e-01 3.84 2.946991938e-01 2.946991938e-01 3.86 1.949170729e-01 1.949170729e-01 3.88 1.022318636e-01 1.022318636e-01 3.90 1.623511881e-02 1.623511881e-02 3.92 -6.345810632e-02 -6.345810632e-02 3.94 -1.372105964e-01 -1.372105964e-01 3.96 -2.053642696e-01 -2.053642696e-01 3.98 -2.682414212e-01 -2.682414212e-01 4.00 -3.261459151e-01 -3.261459151e-01 4.02 -3.793643217e-01 -3.793643217e-01 4.04 -4.281670000e-01 -4.281670000e-01 4.06 -4.728091229e-01 -4.728091229e-01 4.08 -5.135316454e-01 -5.135316454e-01 4.10 -5.505622134e-01 -5.505622134e-01 4.12 -5.841160148e-01 -5.841160148e-01 4.14 -6.143965717e-01 -6.143965717e-01 4.16 -6.415964756e-01 -6.415964756e-01 4.18 -6.658980665e-01 -6.658980665e-01 4.20 -6.874740579e-01 -6.874740579e-01 4.22 -7.064881098e-01 -7.064881098e-01 4.24 -7.230953523e-01 -7.230953523e-01 4.26 -7.374428636e-01 -7.374428636e-01 4.28 -7.496701046e-01 -7.496701046e-01 4.30 -7.599093146e-01 -7.599093146e-01 4.32 -7.682926184e-01 -7.682926184e-01 4.34 -7.749808206e-01 -7.749808206e-01 4.36 -7.800267908e-01 -7.800267908e-01 4.38 -7.835389142e-01 -7.835389142e-01 4.40 -7.856196504e-01 -7.856196504e-01 4.42 -7.863657867e-01 -7.863657867e-01 4.44 -7.858686857e-01 -7.858686857e-01 4.46 -7.842145198e-01 -7.842145198e-01 4.48 -7.814844960e-01 -7.814844960e-01 4.50 -7.778022987e-01 -7.778022987e-01 4.52 -7.731998920e-01 -7.731998920e-01 4.54 -7.677264009e-01 -7.677264009e-01 4.56 -7.614470930e-01 -7.614470930e-01 4.58 -7.544230620e-01 -7.544230620e-01 4.60 -7.467114548e-01 -7.467114548e-01 4.62 -7.383656963e-01 -7.383656963e-01 4.64 -7.294357122e-01 -7.294357122e-01 4.66 -7.199681482e-01 -7.199681482e-01 4.68 -7.100065870e-01 -7.100065870e-01 4.70 -6.995917618e-01 -6.995917618e-01 4.72 -6.887617645e-01 -6.887617645e-01 4.74 -6.775522501e-01 -6.775522501e-01 4.76 -6.659966351e-01 -6.659966351e-01 4.78 -6.541262889e-01 -6.541262889e-01 4.80 -6.419707180e-01 -6.419707180e-01 4.82 -6.295577426e-01 -6.295577426e-01 4.84 -6.169136639e-01 -6.169136639e-01 4.86 -6.040634210e-01 -6.040634210e-01 4.88 -5.910307393e-01 -5.910307393e-01 4.90 -5.778382664e-01 -5.778382664e-01 4.92 -5.645076980e-01 -5.645076980e-01 4.94 -5.510598918e-01 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