# 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 = CsF2K # 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 8.342218790e+05 nan 1.22 nan nan 1.24 nan nan 1.26 4.240450283e+05 4.240450283e+05 1.28 3.408186576e+05 3.408186576e+05 1.30 2.748443481e+05 2.748443481e+05 1.32 2.223596249e+05 2.223596249e+05 1.34 1.804624359e+05 1.804624359e+05 1.36 1.469052679e+05 1.469052679e+05 1.38 1.199406139e+05 1.199406139e+05 1.40 9.820520945e+04 9.820520945e+04 1.42 8.063170786e+04 8.063170786e+04 1.44 6.638110161e+04 6.638110161e+04 1.46 5.479151449e+04 5.479151449e+04 1.48 4.533993505e+04 4.533993505e+04 1.50 3.761104066e+04 3.761104066e+04 1.52 3.127412688e+04 3.127412688e+04 1.54 2.606509860e+04 2.606509860e+04 1.56 2.177259826e+04 2.177259826e+04 1.58 1.822674891e+04 1.822674891e+04 1.60 1.529073628e+04 1.529073628e+04 1.62 1.285407219e+04 1.285407219e+04 1.64 1.082723379e+04 1.082723379e+04 1.66 9.137679300e+03 9.137679300e+03 1.68 7.726304957e+03 7.726304957e+03 1.70 6.544868962e+03 6.544868962e+03 1.72 5.553920859e+03 5.553920859e+03 1.74 4.721122443e+03 4.721122443e+03 1.76 4.019850409e+03 4.019850409e+03 1.78 3.428253988e+03 3.428253988e+03 1.80 2.928283249e+03 2.928283249e+03 1.82 2.505007674e+03 2.505007674e+03 1.84 2.146050237e+03 2.146050237e+03 1.86 1.841125577e+03 1.841125577e+03 1.88 1.581667855e+03 1.581667855e+03 1.90 1.360545474e+03 1.360545474e+03 1.92 1.171788110e+03 1.171788110e+03 1.94 1.010425098e+03 1.010425098e+03 1.96 8.722779093e+02 8.722779093e+02 1.98 7.538383792e+02 7.538383792e+02 2.00 6.521517324e+02 6.521517324e+02 2.02 5.647257147e+02 5.647257147e+02 2.04 4.894579408e+02 4.894579408e+02 2.06 4.245761338e+02 4.245761338e+02 2.08 3.685759759e+02 3.685759759e+02 2.10 3.201829208e+02 3.201829208e+02 2.12 2.783042399e+02 2.783042399e+02 2.14 2.420228956e+02 2.420228956e+02 2.16 2.105628734e+02 2.105628734e+02 2.18 1.832533439e+02 1.832533439e+02 2.20 1.595215464e+02 1.595215464e+02 2.22 1.388778469e+02 1.388778469e+02 2.24 1.209031800e+02 1.209031800e+02 2.26 1.052381234e+02 1.052381234e+02 2.28 9.157363463e+01 9.157363463e+01 2.30 7.964432549e+01 7.964432549e+01 2.32 6.922174761e+01 6.922174761e+01 2.34 6.010858678e+01 6.010858678e+01 2.36 5.213530708e+01 5.213530708e+01 2.38 4.515538420e+01 4.515538420e+01 2.40 3.904234793e+01 3.904234793e+01 2.42 3.368006343e+01 3.368006343e+01 2.44 2.897884725e+01 2.897884725e+01 2.46 2.485668959e+01 2.485668959e+01 2.48 2.124140926e+01 2.124140926e+01 2.50 1.807017474e+01 1.807017474e+01 2.52 1.528825106e+01 1.528825106e+01 2.54 1.284800293e+01 1.284800293e+01 2.56 1.070785433e+01 1.070785433e+01 2.58 8.831458997e+00 8.831458997e+00 2.60 7.186980075e+00 7.186980075e+00 2.62 5.746635079e+00 5.746635079e+00 2.64 4.486224696e+00 4.486224696e+00 2.66 3.384379227e+00 3.384379227e+00 2.68 2.422334917e+00 2.422334917e+00 2.70 1.583692103e+00 1.583692103e+00 2.72 8.538863070e-01 8.538863070e-01 2.74 2.198806946e-01 2.198806946e-01 2.76 -3.291524876e-01 -3.291524876e-01 2.78 -8.030930976e-01 -8.030930976e-01 2.80 -1.210638802e+00 -1.210638802e+00 2.82 -1.559483009e+00 -1.559483009e+00 2.84 -1.856411476e+00 -1.856411476e+00 2.86 -2.107421484e+00 -2.107421484e+00 2.88 -2.318693795e+00 -2.318693795e+00 2.90 -2.493949949e+00 -2.493949949e+00 2.92 -2.637312199e+00 -2.637312199e+00 2.94 -2.752503100e+00 -2.752503100e+00 2.96 -2.842829808e+00 -2.842829808e+00 2.98 -2.911233299e+00 -2.911233299e+00 3.00 -2.960324990e+00 -2.960324990e+00 3.02 -2.992576987e+00 -2.992576987e+00 3.04 -3.009943384e+00 -3.009943384e+00 3.06 -3.014245739e+00 -3.014245739e+00 3.08 -3.007154782e+00 -3.007154782e+00 3.10 -2.990124744e+00 -2.990124744e+00 3.12 -2.964481660e+00 -2.964481660e+00 3.14 -2.931408498e+00 -2.931408498e+00 3.16 -2.891960301e+00 -2.891960301e+00 3.18 -2.847189714e+00 -2.847189714e+00 3.20 -2.797803472e+00 -2.797803472e+00 3.22 -2.744544113e+00 -2.744544113e+00 3.24 -2.688137080e+00 -2.688137080e+00 3.26 -2.629143403e+00 -2.629143403e+00 3.28 -2.568048093e+00 -2.568048093e+00 3.30 -2.505313089e+00 -2.505313089e+00 3.32 -2.441347061e+00 -2.441347061e+00 3.34 -2.376589611e+00 -2.376589611e+00 3.36 -2.311281631e+00 -2.311281631e+00 3.38 -2.245691281e+00 -2.245691281e+00 3.40 -2.180068454e+00 -2.180068454e+00 3.42 -2.114631420e+00 -2.114631420e+00 3.44 -2.049571401e+00 -2.049571401e+00 3.46 -1.985055109e+00 -1.985055109e+00 3.48 -1.921227227e+00 -1.921227227e+00 3.50 -1.858213185e+00 -1.858213185e+00 3.52 -1.796120935e+00 -1.796120935e+00 3.54 -1.735043364e+00 -1.735043364e+00 3.56 -1.675061094e+00 -1.675061094e+00 3.58 -1.616241743e+00 -1.616241743e+00 3.60 -1.558642138e+00 -1.558642138e+00 3.62 -1.502309388e+00 -1.502309388e+00 3.64 -1.447281826e+00 -1.447281826e+00 3.66 -1.393589818e+00 -1.393589818e+00 3.68 -1.341259215e+00 -1.341259215e+00 3.70 -1.290559431e+00 -1.290559431e+00 3.72 -1.241190683e+00 -1.241190683e+00 3.74 -1.193167809e+00 -1.193167809e+00 3.76 -1.146498273e+00 -1.146498273e+00 3.78 -1.101322874e+00 -1.101322874e+00 3.80 -1.057481798e+00 -1.057481798e+00 3.82 -1.014964818e+00 -1.014964818e+00 3.84 -9.737892699e-01 -9.737892699e-01 3.86 -9.339094264e-01 -9.339094264e-01 3.88 -8.953037104e-01 -8.953037104e-01 3.90 -8.579535528e-01 -8.579535528e-01 3.92 -8.218382655e-01 -8.218382655e-01 3.94 -7.869334987e-01 -7.869334987e-01 3.96 -7.532129739e-01 -7.532129739e-01 3.98 -7.206488910e-01 -7.206488910e-01 4.00 -6.892123034e-01 -6.892123034e-01 4.02 -6.588734605e-01 -6.588734605e-01 4.04 -6.296021178e-01 -6.296021178e-01 4.06 -6.013678150e-01 -6.013678150e-01 4.08 -5.741401209e-01 -5.741401209e-01 4.10 -5.478888475e-01 -5.478888475e-01 4.12 -5.225842333e-01 -5.225842333e-01 4.14 -4.981970968e-01 -4.981970968e-01 4.16 -4.746989623e-01 -4.746989623e-01 4.18 -4.520621594e-01 -4.520621594e-01 4.20 -4.302598982e-01 -4.302598982e-01 4.22 -4.092663208e-01 -4.092663208e-01 4.24 -3.890565342e-01 -3.890565342e-01 4.26 -3.696257535e-01 -3.696257535e-01 4.28 -3.509310731e-01 -3.509310731e-01 4.30 -3.329484326e-01 -3.329484326e-01 4.32 -3.156632630e-01 -3.156632630e-01 4.34 -2.990982008e-01 -2.990982008e-01 4.36 -2.831745697e-01 -2.831745697e-01 4.38 -2.678758050e-01 -2.678758050e-01 4.40 -2.531858305e-01 -2.531858305e-01 4.42 -2.390890138e-01 -2.390890138e-01 4.44 -2.255701302e-01 -2.255701302e-01 4.46 -2.126143236e-01 -2.126143236e-01 4.48 -2.002070674e-01 -2.002070674e-01 4.50 -1.883341254e-01 -1.883341254e-01 4.52 -1.769815145e-01 -1.769815145e-01 4.54 -1.661354680e-01 -1.661354680e-01 4.56 -1.557824029e-01 -1.557824029e-01 4.58 -1.459088886e-01 -1.459088886e-01 4.60 -1.365016200e-01 -1.365016200e-01 4.62 -1.276182067e-01 -1.276182067e-01 4.64 -1.193175462e-01 -1.193175462e-01 4.66 -1.114121232e-01 -1.114121232e-01 4.68 -1.038908658e-01 -1.038908658e-01 4.70 -9.674642576e-02 -9.674642576e-02 4.72 -8.996883788e-02 -8.996883788e-02 4.74 -8.354786474e-02 -8.354786474e-02 4.76 -7.747302572e-02 -7.747302572e-02 4.78 -7.173362723e-02 -7.173362723e-02 4.80 -6.631879412e-02 -6.631879412e-02 4.82 -6.121749551e-02 -6.121749551e-02 4.84 -5.641836528e-02 -5.641836528e-02 4.86 -5.191044890e-02 -5.191044890e-02 4.88 -4.768246893e-02 -4.768246893e-02 4.90 -4.372313150e-02 -4.372313150e-02 4.92 -4.002115888e-02 -4.002115888e-02 4.94 -3.656532126e-02 -3.656532126e-02 4.96 -3.334446765e-02 -3.334446765e-02 4.98 -3.034755563e-02 -3.034755563e-02 5.00 -2.756367983e-02 -2.756367983e-02 5.02 -2.498209898e-02 -2.498209898e-02 5.04 -2.259226138e-02 -2.259226138e-02 5.06 -2.038382861e-02 -2.038382861e-02 5.08 -1.834669754e-02 -1.834669754e-02 5.10 -1.647102041e-02 -1.647102041e-02 5.12 -1.474722301e-02 -1.474722301e-02 5.14 -1.316602079e-02 -1.316602079e-02 5.16 -1.171843310e-02 -1.171843310e-02 5.18 -1.039579526e-02 -1.039579526e-02 5.20 -9.189768686e-03 -9.189768686e-03 5.22 -8.218220117e-03 -8.218220117e-03 5.24 -7.361289687e-03 -7.361289687e-03 5.26 -6.576474831e-03 -6.576474831e-03 5.28 -5.859433623e-03 -5.859433623e-03 5.30 -5.205900133e-03 -5.205900133e-03 5.32 -4.611704627e-03 -4.611704627e-03 5.34 -4.072791390e-03 -4.072791390e-03 5.36 -3.585234183e-03 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-2.492378911e-06 -2.492378911e-06 5.90 -1.668840173e-06 -1.668840173e-06 5.92 -9.692779035e-07 -9.692779035e-07 5.94 -3.791898160e-07 -3.791898160e-07 5.96 1.144961751e-07 1.144961751e-07 5.98 5.235407380e-07 5.235407380e-07 6.00 8.585041423e-07 8.585041423e-07