# 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 = ClCs2Rb # 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 nan nan 1.30 nan nan 1.32 nan nan 1.34 nan nan 1.36 nan nan 1.38 1.395665794e+05 1.395665794e+05 1.40 1.153978443e+05 1.153978443e+05 1.42 9.574944699e+04 9.574944699e+04 1.44 7.971712776e+04 7.971712776e+04 1.46 6.658879238e+04 6.658879238e+04 1.48 5.580100759e+04 5.580100759e+04 1.50 4.690677578e+04 4.690677578e+04 1.52 3.954957444e+04 3.954957444e+04 1.54 3.344448568e+04 3.344448568e+04 1.56 2.836276170e+04 2.836276170e+04 1.58 2.411998145e+04 2.411998145e+04 1.60 2.056745625e+04 2.056745625e+04 1.62 1.758443100e+04 1.758443100e+04 1.64 1.507255375e+04 1.507255375e+04 1.66 1.295180237e+04 1.295180237e+04 1.68 1.115655365e+04 1.115655365e+04 1.70 9.632971395e+03 9.632971395e+03 1.72 8.336691906e+03 8.336691906e+03 1.74 7.231161433e+03 7.231161433e+03 1.76 6.286083025e+03 6.286083025e+03 1.78 5.476262587e+03 5.476262587e+03 1.80 4.780743553e+03 4.780743553e+03 1.82 4.182110765e+03 4.182110765e+03 1.84 3.665756564e+03 3.665756564e+03 1.86 3.219436447e+03 3.219436447e+03 1.88 2.832822950e+03 2.832822950e+03 1.90 2.497274377e+03 2.497274377e+03 1.92 2.205477789e+03 2.205477789e+03 1.94 1.951233389e+03 1.951233389e+03 1.96 1.729287655e+03 1.729287655e+03 1.98 1.535172766e+03 1.535172766e+03 2.00 1.365085265e+03 1.365085265e+03 2.02 1.215784978e+03 1.215784978e+03 2.04 1.084506237e+03 1.084506237e+03 2.06 9.688792023e+02 9.688792023e+02 2.08 8.668682024e+02 8.668682024e+02 2.10 7.767190564e+02 7.767190564e+02 2.12 6.968978984e+02 6.968978984e+02 2.14 6.261298253e+02 6.261298253e+02 2.16 5.632932921e+02 5.632932921e+02 2.18 5.074136009e+02 5.074136009e+02 2.20 4.576459497e+02 4.576459497e+02 2.22 4.132563521e+02 4.132563521e+02 2.24 3.736064904e+02 3.736064904e+02 2.26 3.381401486e+02 3.381401486e+02 2.28 3.063610263e+02 3.063610263e+02 2.30 2.778553341e+02 2.778553341e+02 2.32 2.522549834e+02 2.522549834e+02 2.34 2.292334562e+02 2.292334562e+02 2.36 2.085050584e+02 2.085050584e+02 2.38 1.898179541e+02 1.898179541e+02 2.40 1.729504087e+02 1.729504087e+02 2.42 1.577074232e+02 1.577074232e+02 2.44 1.439164058e+02 1.439164058e+02 2.46 1.314251133e+02 1.314251133e+02 2.48 1.200956252e+02 1.200956252e+02 2.50 1.098114394e+02 1.098114394e+02 2.52 1.004668875e+02 1.004668875e+02 2.54 9.196755872e+01 9.196755872e+01 2.56 8.422946093e+01 8.422946093e+01 2.58 7.717739078e+01 7.717739078e+01 2.60 7.074473513e+01 7.074473513e+01 2.62 6.487210796e+01 6.487210796e+01 2.64 5.950648426e+01 5.950648426e+01 2.66 5.460007863e+01 5.460007863e+01 2.68 5.011052063e+01 5.011052063e+01 2.70 4.599907000e+01 4.599907000e+01 2.72 4.223089296e+01 4.223089296e+01 2.74 3.877268702e+01 3.877268702e+01 2.76 3.559755788e+01 3.559755788e+01 2.78 3.268259091e+01 3.268259091e+01 2.80 3.000490907e+01 3.000490907e+01 2.82 2.754383929e+01 2.754383929e+01 2.84 2.528067875e+01 2.528067875e+01 2.86 2.319828522e+01 2.319828522e+01 2.88 2.128151667e+01 2.128151667e+01 2.90 1.951648071e+01 1.951648071e+01 2.92 1.789050022e+01 1.789050022e+01 2.94 1.639205027e+01 1.639205027e+01 2.96 1.501067634e+01 1.501067634e+01 2.98 1.373680208e+01 1.373680208e+01 3.00 1.256171189e+01 1.256171189e+01 3.02 1.147747128e+01 1.147747128e+01 3.04 1.047683924e+01 1.047683924e+01 3.06 9.553203124e+00 9.553203124e+00 3.08 8.700520133e+00 8.700520133e+00 3.10 7.913264349e+00 7.913264349e+00 3.12 7.185607744e+00 7.185607744e+00 3.14 6.512915535e+00 6.512915535e+00 3.16 5.891997034e+00 5.891997034e+00 3.18 5.318903699e+00 5.318903699e+00 3.20 4.790022500e+00 4.790022500e+00 3.22 4.302063298e+00 4.302063298e+00 3.24 3.851970794e+00 3.851970794e+00 3.26 3.436932025e+00 3.436932025e+00 3.28 3.054379090e+00 3.054379090e+00 3.30 2.701898638e+00 2.701898638e+00 3.32 2.377270531e+00 2.377270531e+00 3.34 2.078445500e+00 2.078445500e+00 3.36 1.803519489e+00 1.803519489e+00 3.38 1.550745566e+00 1.550745566e+00 3.40 1.318496210e+00 1.318496210e+00 3.42 1.105257734e+00 1.105257734e+00 3.44 9.096117072e-01 9.096117072e-01 3.46 7.300834289e-01 7.300834289e-01 3.48 5.656685006e-01 5.656685006e-01 3.50 4.152363101e-01 4.152363101e-01 3.52 2.777371973e-01 2.777371973e-01 3.54 1.521962965e-01 1.521962965e-01 3.56 3.753620820e-02 3.753620820e-02 3.58 -6.688454155e-02 -6.688454155e-02 3.60 -1.619156217e-01 -1.619156217e-01 3.62 -2.481730798e-01 -2.481730798e-01 3.64 -3.263246590e-01 -3.263246590e-01 3.66 -3.969906841e-01 -3.969906841e-01 3.68 -4.607425229e-01 -4.607425229e-01 3.70 -5.181062063e-01 -5.181062063e-01 3.72 -5.698068357e-01 -5.698068357e-01 3.74 -6.160939632e-01 -6.160939632e-01 3.76 -6.572875143e-01 -6.572875143e-01 3.78 -6.937703708e-01 -6.937703708e-01 3.80 -7.258951820e-01 -7.258951820e-01 3.82 -7.539850982e-01 -7.539850982e-01 3.84 -7.783968625e-01 -7.783968625e-01 3.86 -7.993445326e-01 -7.993445326e-01 3.88 -8.170789956e-01 -8.170789956e-01 3.90 -8.318403212e-01 -8.318403212e-01 3.92 -8.438507856e-01 -8.438507856e-01 3.94 -8.533165162e-01 -8.533165162e-01 3.96 -8.604289726e-01 -8.604289726e-01 3.98 -8.653662751e-01 -8.653662751e-01 4.00 -8.682943958e-01 -8.682943958e-01 4.02 -8.693682443e-01 -8.693682443e-01 4.04 -8.689632002e-01 -8.689632002e-01 4.06 -8.669642862e-01 -8.669642862e-01 4.08 -8.634691731e-01 -8.634691731e-01 4.10 -8.586054130e-01 -8.586054130e-01 4.12 -8.524916765e-01 -8.524916765e-01 4.14 -8.452418717e-01 -8.452418717e-01 4.16 -8.369603425e-01 -8.369603425e-01 4.18 -8.277447304e-01 -8.277447304e-01 4.20 -8.176865138e-01 -8.176865138e-01 4.22 -8.068714921e-01 -8.068714921e-01 4.24 -7.953802177e-01 -7.953802177e-01 4.26 -7.832883775e-01 -7.832883775e-01 4.28 -7.706671284e-01 -7.706671284e-01 4.30 -7.575833909e-01 -7.575833909e-01 4.32 -7.441001023e-01 -7.441001023e-01 4.34 -7.302764367e-01 -7.302764367e-01 4.36 -7.161679922e-01 -7.161679922e-01 4.38 -7.018269528e-01 -7.018269528e-01 4.40 -6.873022261e-01 -6.873022261e-01 4.42 -6.726395625e-01 -6.726395625e-01 4.44 -6.578818631e-01 -6.578818631e-01 4.46 -6.430759582e-01 -6.430759582e-01 4.48 -6.282501823e-01 -6.282501823e-01 4.50 -6.134859579e-01 -6.134859579e-01 4.52 -5.987747806e-01 -5.987747806e-01 4.54 -5.841269670e-01 -5.841269670e-01 4.56 -5.695705066e-01 -5.695705066e-01 4.58 -5.551306209e-01 -5.551306209e-01 4.60 -5.408298697e-01 -5.408298697e-01 4.62 -5.266875531e-01 -5.266875531e-01 4.64 -5.127153264e-01 -5.127153264e-01 4.66 -4.989359273e-01 -4.989359273e-01 4.68 -4.853616062e-01 -4.853616062e-01 4.70 -4.720041529e-01 -4.720041529e-01 4.72 -4.588724927e-01 -4.588724927e-01 4.74 -4.459737380e-01 -4.459737380e-01 4.76 -4.333133190e-01 -4.333133190e-01 4.78 -4.208951148e-01 -4.208951148e-01 4.80 -4.087215855e-01 -4.087215855e-01 4.82 -3.967939038e-01 -3.967939038e-01 4.84 -3.851120856e-01 -3.851120856e-01 4.86 -3.736751184e-01 -3.736751184e-01 4.88 -3.624959156e-01 -3.624959156e-01 4.90 -3.515680517e-01 -3.515680517e-01 4.92 -3.408731906e-01 -3.408731906e-01 4.94 -3.304316695e-01 -3.304316695e-01 4.96 -3.202255307e-01 -3.202255307e-01 4.98 -3.102351813e-01 -3.102351813e-01 5.00 -3.004567153e-01 -3.004567153e-01 5.02 -2.908859212e-01 -2.908859212e-01 5.04 -2.815184160e-01 -2.815184160e-01 5.06 -2.723497280e-01 -2.723497280e-01 5.08 -2.633753704e-01 -2.633753704e-01 5.10 -2.545909081e-01 -2.545909081e-01 5.12 -2.459920151e-01 -2.459920151e-01 5.14 -2.375745252e-01 -2.375745252e-01 5.16 -2.293344744e-01 -2.293344744e-01 5.18 -2.212681359e-01 -2.212681359e-01 5.20 -2.133720481e-01 -2.133720481e-01 5.22 -2.056430354e-01 -2.056430354e-01 5.24 -1.980782229e-01 -1.980782229e-01 5.26 -1.906750446e-01 -1.906750446e-01 5.28 -1.834312461e-01 -1.834312461e-01 5.30 -1.763448819e-01 -1.763448819e-01 5.32 -1.694143080e-01 -1.694143080e-01 5.34 -1.626381697e-01 -1.626381697e-01 5.36 -1.560153861e-01 -1.560153861e-01 5.38 -1.495451305e-01 -1.495451305e-01 5.40 -1.432268081e-01 -1.432268081e-01 5.42 -1.370766957e-01 -1.370766957e-01 5.44 -1.310806933e-01 -1.310806933e-01 5.46 -1.252320300e-01 -1.252320300e-01 5.48 -1.195313860e-01 -1.195313860e-01 5.50 -1.139794507e-01 -1.139794507e-01 5.52 -1.085769005e-01 -1.085769005e-01 5.54 -1.033243772e-01 -1.033243772e-01 5.56 -9.822246487e-02 -9.822246487e-02 5.58 -9.327166807e-02 -9.327166807e-02 5.60 -8.847238959e-02 -8.847238959e-02 5.62 -8.382490955e-02 -8.382490955e-02 5.64 -7.932936544e-02 -7.932936544e-02 5.66 -7.498573355e-02 -7.498573355e-02 5.68 -7.079381213e-02 -7.079381213e-02 5.70 -6.675320633e-02 -6.675320633e-02 5.72 -6.286331533e-02 -6.286331533e-02 5.74 -5.912332155e-02 -5.912332155e-02 5.76 -5.553218223e-02 -5.553218223e-02 5.78 -5.208862346e-02 -5.208862346e-02 5.80 -4.879125526e-02 -4.879125526e-02 5.82 -4.563836133e-02 -4.563836133e-02 5.84 -4.262777548e-02 -4.262777548e-02 5.86 -3.975729115e-02 -3.975729115e-02 5.88 -3.702447596e-02 -3.702447596e-02 5.90 -3.442667963e-02 -3.442667963e-02 5.92 -3.196104386e-02 -3.196104386e-02 5.94 -2.962451397e-02 -2.962451397e-02 5.96 -2.741385216e-02 -2.741385216e-02 5.98 -2.534300002e-02 -2.534300002e-02 6.00 -2.343756096e-02 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