# 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 = ClCs2Na # 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 1.480206171e+05 1.480206171e+05 1.32 nan nan 1.34 nan nan 1.36 8.824617558e+04 8.824617558e+04 1.38 7.464825740e+04 7.464825740e+04 1.40 6.329815826e+04 6.329815826e+04 1.42 5.379981188e+04 5.379981188e+04 1.44 4.583109868e+04 4.583109868e+04 1.46 3.912955177e+04 3.912955177e+04 1.48 3.348018831e+04 3.348018831e+04 1.50 2.870691267e+04 2.870691267e+04 1.52 2.466463693e+04 2.466463693e+04 1.54 2.123395479e+04 2.123395479e+04 1.56 1.831609352e+04 1.831609352e+04 1.58 1.582905443e+04 1.582905443e+04 1.60 1.370508144e+04 1.370508144e+04 1.62 1.188755855e+04 1.188755855e+04 1.64 1.032912863e+04 1.032912863e+04 1.66 8.990426434e+03 8.990426434e+03 1.68 7.838324898e+03 7.838324898e+03 1.70 6.845017722e+03 6.845017722e+03 1.72 5.987088546e+03 5.987088546e+03 1.74 5.244845698e+03 5.244845698e+03 1.76 4.601611532e+03 4.601611532e+03 1.78 4.043216132e+03 4.043216132e+03 1.80 3.557659974e+03 3.557659974e+03 1.82 3.134813606e+03 3.134813606e+03 1.84 2.766009004e+03 2.766009004e+03 1.86 2.443855721e+03 2.443855721e+03 1.88 2.161998444e+03 2.161998444e+03 1.90 1.915064062e+03 1.915064062e+03 1.92 1.698426278e+03 1.698426278e+03 1.94 1.508101451e+03 1.508101451e+03 1.96 1.340664022e+03 1.340664022e+03 1.98 1.193158352e+03 1.193158352e+03 2.00 1.063035072e+03 1.063035072e+03 2.02 9.481003550e+02 9.481003550e+02 2.04 8.464576494e+02 8.464576494e+02 2.06 7.564619747e+02 7.564619747e+02 2.08 6.766836171e+02 6.766836171e+02 2.10 6.058772609e+02 6.058772609e+02 2.12 5.429356010e+02 5.429356010e+02 2.14 4.869426904e+02 4.869426904e+02 2.16 4.370798482e+02 4.370798482e+02 2.18 3.926278599e+02 3.926278599e+02 2.20 3.529573042e+02 3.529573042e+02 2.22 3.175165227e+02 3.175165227e+02 2.24 2.858242797e+02 2.858242797e+02 2.26 2.574566514e+02 2.574566514e+02 2.28 2.320301719e+02 2.320301719e+02 2.30 2.092269774e+02 2.092269774e+02 2.32 1.887610218e+02 1.887610218e+02 2.34 1.703767592e+02 1.703767592e+02 2.36 1.538490019e+02 1.538490019e+02 2.38 1.389779695e+02 1.389779695e+02 2.40 1.255867790e+02 1.255867790e+02 2.42 1.135189377e+02 1.135189377e+02 2.44 1.026353866e+02 1.026353866e+02 2.46 9.281290666e+01 9.281290666e+01 2.48 8.393917010e+01 8.393917010e+01 2.50 7.591962084e+01 7.591962084e+01 2.52 6.866781527e+01 6.866781527e+01 2.54 6.210587795e+01 6.210587795e+01 2.56 5.616474932e+01 5.616474932e+01 2.58 5.078262216e+01 5.078262216e+01 2.60 4.590421118e+01 4.590421118e+01 2.62 4.148006764e+01 4.148006764e+01 2.64 3.746593164e+01 3.746593164e+01 2.66 3.382213740e+01 3.382213740e+01 2.68 3.051342744e+01 3.051342744e+01 2.70 2.750767808e+01 2.750767808e+01 2.72 2.477603010e+01 2.477603010e+01 2.74 2.229029536e+01 2.229029536e+01 2.76 2.002829191e+01 2.002829191e+01 2.78 1.797139529e+01 1.797139529e+01 2.80 1.610068498e+01 1.610068498e+01 2.82 1.439907759e+01 1.439907759e+01 2.84 1.285122723e+01 1.285122723e+01 2.86 1.144308876e+01 1.144308876e+01 2.88 1.016224612e+01 1.016224612e+01 2.90 8.997363091e+00 8.997363091e+00 2.92 7.938132190e+00 7.938132190e+00 2.94 6.975212839e+00 6.975212839e+00 2.96 6.099772372e+00 6.099772372e+00 2.98 5.304400331e+00 5.304400331e+00 3.00 4.582269398e+00 4.582269398e+00 3.02 3.927004518e+00 3.927004518e+00 3.04 3.332809942e+00 3.332809942e+00 3.06 2.794408851e+00 2.794408851e+00 3.08 2.306989940e+00 2.306989940e+00 3.10 1.866162840e+00 1.866162840e+00 3.12 1.467149781e+00 1.467149781e+00 3.14 1.106267832e+00 1.106267832e+00 3.16 7.812357489e-01 7.812357489e-01 3.18 4.889511591e-01 4.889511591e-01 3.20 2.265676699e-01 2.265676699e-01 3.22 -8.520429886e-03 -8.520429886e-03 3.24 -2.187003491e-01 -2.187003491e-01 3.26 -4.061602824e-01 -4.061602824e-01 3.28 -5.728859170e-01 -5.728859170e-01 3.30 -7.207336375e-01 -7.207336375e-01 3.32 -8.514267140e-01 -8.514267140e-01 3.34 -9.666318633e-01 -9.666318633e-01 3.36 -1.067583360e+00 -1.067583360e+00 3.38 -1.155595994e+00 -1.155595994e+00 3.40 -1.231875064e+00 -1.231875064e+00 3.42 -1.297525000e+00 -1.297525000e+00 3.44 -1.353557129e+00 -1.353557129e+00 3.46 -1.400896706e+00 -1.400896706e+00 3.48 -1.440389279e+00 -1.440389279e+00 3.50 -1.472806512e+00 -1.472806512e+00 3.52 -1.498851526e+00 -1.498851526e+00 3.54 -1.519163849e+00 -1.519163849e+00 3.56 -1.534324026e+00 -1.534324026e+00 3.58 -1.544857971e+00 -1.544857971e+00 3.60 -1.551328666e+00 -1.551328666e+00 3.62 -1.554064180e+00 -1.554064180e+00 3.64 -1.553448215e+00 -1.553448215e+00 3.66 -1.549829694e+00 -1.549829694e+00 3.68 -1.543521380e+00 -1.543521380e+00 3.70 -1.534803215e+00 -1.534803215e+00 3.72 -1.524160401e+00 -1.524160401e+00 3.74 -1.511625340e+00 -1.511625340e+00 3.76 -1.497309959e+00 -1.497309959e+00 3.78 -1.481398131e+00 -1.481398131e+00 3.80 -1.464054554e+00 -1.464054554e+00 3.82 -1.445455786e+00 -1.445455786e+00 3.84 -1.425761104e+00 -1.425761104e+00 3.86 -1.405022582e+00 -1.405022582e+00 3.88 -1.383344584e+00 -1.383344584e+00 3.90 -1.360829855e+00 -1.360829855e+00 3.92 -1.337572131e+00 -1.337572131e+00 3.94 -1.313654915e+00 -1.313654915e+00 3.96 -1.289171364e+00 -1.289171364e+00 3.98 -1.264230294e+00 -1.264230294e+00 4.00 -1.238842016e+00 -1.238842016e+00 4.02 -1.213072237e+00 -1.213072237e+00 4.04 -1.187213114e+00 -1.187213114e+00 4.06 -1.161072029e+00 -1.161072029e+00 4.08 -1.134674206e+00 -1.134674206e+00 4.10 -1.108080372e+00 -1.108080372e+00 4.12 -1.081347025e+00 -1.081347025e+00 4.14 -1.054526820e+00 -1.054526820e+00 4.16 -1.027668894e+00 -1.027668894e+00 4.18 -1.000819166e+00 -1.000819166e+00 4.20 -9.740205918e-01 -9.740205918e-01 4.22 -9.473132346e-01 -9.473132346e-01 4.24 -9.208962128e-01 -9.208962128e-01 4.26 -8.946269010e-01 -8.946269010e-01 4.28 -8.685324008e-01 -8.685324008e-01 4.30 -8.426464630e-01 -8.426464630e-01 4.32 -8.170005235e-01 -8.170005235e-01 4.34 -7.916238129e-01 -7.916238129e-01 4.36 -7.665434507e-01 -7.665434507e-01 4.38 -7.417845271e-01 -7.417845271e-01 4.40 -7.173701740e-01 -7.173701740e-01 4.42 -6.933216276e-01 -6.933216276e-01 4.44 -6.696582852e-01 -6.696582852e-01 4.46 -6.463977574e-01 -6.463977574e-01 4.48 -6.235559169e-01 -6.235559169e-01 4.50 -6.011469474e-01 -6.011469474e-01 4.52 -5.791833909e-01 -5.791833909e-01 4.54 -5.576761974e-01 -5.576761974e-01 4.56 -5.366346520e-01 -5.366346520e-01 4.58 -5.160668209e-01 -5.160668209e-01 4.60 -4.959791963e-01 -4.959791963e-01 4.62 -4.763763857e-01 -4.763763857e-01 4.64 -4.572579576e-01 -4.572579576e-01 4.66 -4.386318864e-01 -4.386318864e-01 4.68 -4.204987910e-01 -4.204987910e-01 4.70 -4.028598056e-01 -4.028598056e-01 4.72 -3.857141217e-01 -3.857141217e-01 4.74 -3.690599861e-01 -3.690599861e-01 4.76 -3.528947736e-01 -3.528947736e-01 4.78 -3.372150617e-01 -3.372150617e-01 4.80 -3.220167030e-01 -3.220167030e-01 4.82 -3.072948967e-01 -3.072948967e-01 4.84 -2.930442579e-01 -2.930442579e-01 4.86 -2.792588834e-01 -2.792588834e-01 4.88 -2.659465774e-01 -2.659465774e-01 4.90 -2.530970406e-01 -2.530970406e-01 4.92 -2.406888773e-01 -2.406888773e-01 4.94 -2.287150985e-01 -2.287150985e-01 4.96 -2.171684340e-01 -2.171684340e-01 4.98 -2.060413760e-01 -2.060413760e-01 5.00 -1.953262183e-01 -1.953262183e-01 5.02 -1.850150900e-01 -1.850150900e-01 5.04 -1.750999849e-01 -1.750999849e-01 5.06 -1.655727870e-01 -1.655727870e-01 5.08 -1.564252907e-01 -1.564252907e-01 5.10 -1.476492185e-01 -1.476492185e-01 5.12 -1.392362344e-01 -1.392362344e-01 5.14 -1.311779555e-01 -1.311779555e-01 5.16 -1.234659601e-01 -1.234659601e-01 5.18 -1.160917945e-01 -1.160917945e-01 5.20 -1.090469775e-01 -1.090469775e-01 5.22 -1.023230049e-01 -1.023230049e-01 5.24 -9.591135232e-02 -9.591135232e-02 5.26 -8.980347759e-02 -8.980347759e-02 5.28 -8.399082378e-02 -8.399082378e-02 5.30 -7.846482188e-02 -7.846482188e-02 5.32 -7.321689412e-02 -7.321689412e-02 5.34 -6.823845798e-02 -6.823845798e-02 5.36 -6.352093093e-02 -6.352093093e-02 5.38 -5.905573613e-02 -5.905573613e-02 5.40 -5.483448896e-02 -5.483448896e-02 5.42 -5.086521803e-02 -5.086521803e-02 5.44 -4.712537897e-02 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