# 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 = ClCsRb2 # 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 1.980337110e+06 1.980337110e+06 1.32 nan nan 1.34 nan nan 1.36 9.934747116e+05 9.934747116e+05 1.38 7.948018407e+05 7.948018407e+05 1.40 6.379301679e+05 6.379301679e+05 1.42 5.136424424e+05 5.136424424e+05 1.44 4.148444684e+05 4.148444684e+05 1.46 3.360556134e+05 3.360556134e+05 1.48 2.730266263e+05 2.730266263e+05 1.50 2.224513593e+05 2.224513593e+05 1.52 1.817483435e+05 1.817483435e+05 1.54 1.488957739e+05 1.488957739e+05 1.56 1.223048263e+05 1.223048263e+05 1.58 1.007227387e+05 1.007227387e+05 1.60 8.315899210e+04 8.315899210e+04 1.62 6.882799154e+04 6.882799154e+04 1.64 5.710480121e+04 5.710480121e+04 1.66 4.749090452e+04 4.749090452e+04 1.68 3.958754264e+04 3.958754264e+04 1.70 3.307489982e+04 3.307489982e+04 1.72 2.769570445e+04 2.769570445e+04 1.74 2.324251198e+04 2.324251198e+04 1.76 1.954767317e+04 1.954767317e+04 1.78 1.647528631e+04 1.647528631e+04 1.80 1.391502020e+04 1.391502020e+04 1.82 1.177698782e+04 1.177698782e+04 1.84 9.987861886e+03 9.987861886e+03 1.86 8.487651598e+03 8.487651598e+03 1.88 7.227182847e+03 7.227182847e+03 1.90 6.166073870e+03 6.166073870e+03 1.92 5.271054242e+03 5.271054242e+03 1.94 4.514685092e+03 4.514685092e+03 1.96 3.874284017e+03 3.874284017e+03 1.98 3.331047652e+03 3.331047652e+03 2.00 2.869398981e+03 2.869398981e+03 2.02 2.476394318e+03 2.476394318e+03 2.04 2.141216299e+03 2.141216299e+03 2.06 1.854848559e+03 1.854848559e+03 2.08 1.609755812e+03 1.609755812e+03 2.10 1.399622331e+03 1.399622331e+03 2.12 1.219149262e+03 1.219149262e+03 2.14 1.063883823e+03 1.063883823e+03 2.16 9.300795624e+02 9.300795624e+02 2.18 8.145757865e+02 8.145757865e+02 2.20 7.146977385e+02 7.146977385e+02 2.22 6.281860787e+02 6.281860787e+02 2.24 5.531257366e+02 5.531257366e+02 2.26 4.878879635e+02 4.878879635e+02 2.28 4.310959187e+02 4.310959187e+02 2.30 3.815742711e+02 3.815742711e+02 2.32 3.383204271e+02 3.383204271e+02 2.34 3.004767001e+02 3.004767001e+02 2.36 2.673125920e+02 2.673125920e+02 2.38 2.382001477e+02 2.382001477e+02 2.40 2.126012962e+02 2.126012962e+02 2.42 1.900542987e+02 1.900542987e+02 2.44 1.701614373e+02 1.701614373e+02 2.46 1.525798578e+02 1.525798578e+02 2.48 1.370168978e+02 1.370168978e+02 2.50 1.232179664e+02 1.232179664e+02 2.52 1.109629324e+02 1.109629324e+02 2.54 1.000612340e+02 1.000612340e+02 2.56 9.034766933e+01 9.034766933e+01 2.58 8.167882560e+01 8.167882560e+01 2.60 7.392982238e+01 7.392982238e+01 2.62 6.699279906e+01 6.699279906e+01 2.64 6.077266080e+01 6.077266080e+01 2.66 5.518655971e+01 5.518655971e+01 2.68 5.016218520e+01 5.016218520e+01 2.70 4.563613991e+01 4.563613991e+01 2.72 4.155254574e+01 4.155254574e+01 2.74 3.786422019e+01 3.786422019e+01 2.76 3.452830410e+01 3.452830410e+01 2.78 3.150705166e+01 3.150705166e+01 2.80 2.876717367e+01 2.876717367e+01 2.82 2.627926803e+01 2.627926803e+01 2.84 2.401726157e+01 2.401726157e+01 2.86 2.195775359e+01 2.195775359e+01 2.88 2.008087219e+01 2.008087219e+01 2.90 1.836845858e+01 1.836845858e+01 2.92 1.680433890e+01 1.680433890e+01 2.94 1.537411408e+01 1.537411408e+01 2.96 1.406494807e+01 1.406494807e+01 2.98 1.286518748e+01 1.286518748e+01 3.00 1.176461242e+01 1.176461242e+01 3.02 1.075428861e+01 1.075428861e+01 3.04 9.826063846e+00 9.826063846e+00 3.06 8.972582186e+00 8.972582186e+00 3.08 8.187244068e+00 8.187244068e+00 3.10 7.464121939e+00 7.464121939e+00 3.12 6.797889762e+00 6.797889762e+00 3.14 6.183762464e+00 6.183762464e+00 3.16 5.617393755e+00 5.617393755e+00 3.18 5.094835649e+00 5.094835649e+00 3.20 4.612557575e+00 4.612557575e+00 3.22 4.167418933e+00 4.167418933e+00 3.24 3.756511008e+00 3.756511008e+00 3.26 3.377188839e+00 3.377188839e+00 3.28 3.027064255e+00 3.027064255e+00 3.30 2.703917285e+00 2.703917285e+00 3.32 2.405724669e+00 2.405724669e+00 3.34 2.130636391e+00 2.130636391e+00 3.36 1.876952686e+00 1.876952686e+00 3.38 1.643106914e+00 1.643106914e+00 3.40 1.427652242e+00 1.427652242e+00 3.42 1.229250077e+00 1.229250077e+00 3.44 1.046635731e+00 1.046635731e+00 3.46 8.786713942e-01 8.786713942e-01 3.48 7.243069087e-01 7.243069087e-01 3.50 5.825383183e-01 5.825383183e-01 3.52 4.524382101e-01 4.524382101e-01 3.54 3.331132020e-01 3.331132020e-01 3.56 2.236145805e-01 2.236145805e-01 3.58 1.234312974e-01 1.234312974e-01 3.60 3.189336260e-02 3.189336260e-02 3.62 -5.175103370e-02 -5.175103370e-02 3.64 -1.281140817e-01 -1.281140817e-01 3.66 -1.976095584e-01 -1.976095584e-01 3.68 -2.608492691e-01 -2.608492691e-01 3.70 -3.182144512e-01 -3.182144512e-01 3.72 -3.701408031e-01 -3.701408031e-01 3.74 -4.170441810e-01 -4.170441810e-01 3.76 -4.593085223e-01 -4.593085223e-01 3.78 -4.972883244e-01 -4.972883244e-01 3.80 -5.313109708e-01 -5.313109708e-01 3.82 -5.616789039e-01 -5.616789039e-01 3.84 -5.886991113e-01 -5.886991113e-01 3.86 -6.125984189e-01 -6.125984189e-01 3.88 -6.336133284e-01 -6.336133284e-01 3.90 -6.519666134e-01 -6.519666134e-01 3.92 -6.678643979e-01 -6.678643979e-01 3.94 -6.814974962e-01 -6.814974962e-01 3.96 -6.930426273e-01 -6.930426273e-01 3.98 -7.026635144e-01 -7.026635144e-01 4.00 -7.105118803e-01 -7.105118803e-01 4.02 -7.167283729e-01 -7.167283729e-01 4.04 -7.216738904e-01 -7.216738904e-01 4.06 -7.252184847e-01 -7.252184847e-01 4.08 -7.274453279e-01 -7.274453279e-01 4.10 -7.284666570e-01 -7.284666570e-01 4.12 -7.283854300e-01 -7.283854300e-01 4.14 -7.272992672e-01 -7.272992672e-01 4.16 -7.252959373e-01 -7.252959373e-01 4.18 -7.224561195e-01 -7.224561195e-01 4.20 -7.188539779e-01 -7.188539779e-01 4.22 -7.145576912e-01 -7.145576912e-01 4.24 -7.096299409e-01 -7.096299409e-01 4.26 -7.041283573e-01 -7.041283573e-01 4.28 -6.981059273e-01 -6.981059273e-01 4.30 -6.916113650e-01 -6.916113650e-01 4.32 -6.846894481e-01 -6.846894481e-01 4.34 -6.773813234e-01 -6.773813234e-01 4.36 -6.697247827e-01 -6.697247827e-01 4.38 -6.617545142e-01 -6.617545142e-01 4.40 -6.535023304e-01 -6.535023304e-01 4.42 -6.449973760e-01 -6.449973760e-01 4.44 -6.362663188e-01 -6.362663188e-01 4.46 -6.273335256e-01 -6.273335256e-01 4.48 -6.182212248e-01 -6.182212248e-01 4.50 -6.090441118e-01 -6.090441118e-01 4.52 -5.997406752e-01 -5.997406752e-01 4.54 -5.902906828e-01 -5.902906828e-01 4.56 -5.807128666e-01 -5.807128666e-01 4.58 -5.710240119e-01 -5.710240119e-01 4.60 -5.612391308e-01 -5.612391308e-01 4.62 -5.513709490e-01 -5.513709490e-01 4.64 -5.414268753e-01 -5.414268753e-01 4.66 -5.314290981e-01 -5.314290981e-01 4.68 -5.213832760e-01 -5.213832760e-01 4.70 -5.112949315e-01 -5.112949315e-01 4.72 -5.011713241e-01 -5.011713241e-01 4.74 -4.910194963e-01 -4.910194963e-01 4.76 -4.808458371e-01 -4.808458371e-01 4.78 -4.706561936e-01 -4.706561936e-01 4.80 -4.604559757e-01 -4.604559757e-01 4.82 -4.502502518e-01 -4.502502518e-01 4.84 -4.400438377e-01 -4.400438377e-01 4.86 -4.298413776e-01 -4.298413776e-01 4.88 -4.196474168e-01 -4.196474168e-01 4.90 -4.094664670e-01 -4.094664670e-01 4.92 -3.993030638e-01 -3.993030638e-01 4.94 -3.891618164e-01 -3.891618164e-01 4.96 -3.790472154e-01 -3.790472154e-01 4.98 -3.689643352e-01 -3.689643352e-01 5.00 -3.589182969e-01 -3.589182969e-01 5.02 -3.489143497e-01 -3.489143497e-01 5.04 -3.389579544e-01 -3.389579544e-01 5.06 -3.290547913e-01 -3.290547913e-01 5.08 -3.192107600e-01 -3.192107600e-01 5.10 -3.094319745e-01 -3.094319745e-01 5.12 -2.997247529e-01 -2.997247529e-01 5.14 -2.900956008e-01 -2.900956008e-01 5.16 -2.805511918e-01 -2.805511918e-01 5.18 -2.711147874e-01 -2.711147874e-01 5.20 -2.618146717e-01 -2.618146717e-01 5.22 -2.526120808e-01 -2.526120808e-01 5.24 -2.435150098e-01 -2.435150098e-01 5.26 -2.345313714e-01 -2.345313714e-01 5.28 -2.256689661e-01 -2.256689661e-01 5.30 -2.169354500e-01 -2.169354500e-01 5.32 -2.083383018e-01 -2.083383018e-01 5.34 -1.998847890e-01 -1.998847890e-01 5.36 -1.915819341e-01 -1.915819341e-01 5.38 -1.834364811e-01 -1.834364811e-01 5.40 -1.754548627e-01 -1.754548627e-01 5.42 -1.676431691e-01 -1.676431691e-01 5.44 -1.600071178e-01 -1.600071178e-01 5.46 -1.525520258e-01 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-2.852273075e-02 -2.852273075e-02 6.00 -2.622656926e-02 -2.622656926e-02