# 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 = BrClCs2 # 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 4.375681282e+05 4.375681282e+05 1.40 3.658389596e+05 3.658389596e+05 1.42 3.066302973e+05 3.066302973e+05 1.44 2.576254579e+05 2.576254579e+05 1.46 2.169608147e+05 2.169608147e+05 1.48 1.831310606e+05 1.831310606e+05 1.50 1.549182578e+05 1.549182578e+05 1.52 1.313336664e+05 1.313336664e+05 1.54 1.115720991e+05 1.115720991e+05 1.56 9.497650413e+04 9.497650413e+04 1.58 8.100862629e+04 8.100862629e+04 1.60 6.922739515e+04 6.922739515e+04 1.62 5.926997869e+04 5.926997869e+04 1.64 5.083654969e+04 5.083654969e+04 1.66 4.367992763e+04 4.367992763e+04 1.68 3.759514400e+04 3.759514400e+04 1.70 3.241187554e+04 3.241187554e+04 1.72 2.798835912e+04 2.798835912e+04 1.74 2.420670449e+04 2.420670449e+04 1.76 2.096815164e+04 2.096815164e+04 1.78 1.818988003e+04 1.818988003e+04 1.80 1.580252426e+04 1.580252426e+04 1.82 1.374786588e+04 1.374786588e+04 1.84 1.197675139e+04 1.197675139e+04 1.86 1.044765707e+04 1.044765707e+04 1.88 9.125478677e+03 9.125478677e+03 1.90 7.980634341e+03 7.980634341e+03 1.92 6.987942307e+03 6.987942307e+03 1.94 6.125980696e+03 6.125980696e+03 1.96 5.376474989e+03 5.376474989e+03 1.98 4.723910954e+03 4.723910954e+03 2.00 4.155022997e+03 4.155022997e+03 2.02 3.658460410e+03 3.658460410e+03 2.04 3.224495921e+03 3.224495921e+03 2.06 2.844782272e+03 2.844782272e+03 2.08 2.512132641e+03 2.512132641e+03 2.10 2.220403946e+03 2.220403946e+03 2.12 1.964235414e+03 1.964235414e+03 2.14 1.739082972e+03 1.739082972e+03 2.16 1.540985955e+03 1.540985955e+03 2.18 1.366512583e+03 1.366512583e+03 2.20 1.212679314e+03 1.212679314e+03 2.22 1.076906426e+03 1.076906426e+03 2.24 9.569763613e+02 9.569763613e+02 2.26 8.509408663e+02 8.509408663e+02 2.28 7.570880427e+02 7.570880427e+02 2.30 6.739577911e+02 6.739577911e+02 2.32 6.002660348e+02 6.002660348e+02 2.34 5.348872611e+02 5.348872611e+02 2.36 4.768333260e+02 4.768333260e+02 2.38 4.252356861e+02 4.252356861e+02 2.40 3.793536003e+02 3.793536003e+02 2.42 3.385241016e+02 3.385241016e+02 2.44 3.021647800e+02 3.021647800e+02 2.46 2.697644967e+02 2.697644967e+02 2.48 2.408686999e+02 2.408686999e+02 2.50 2.150858979e+02 2.150858979e+02 2.52 1.920678383e+02 1.920678383e+02 2.54 1.715062598e+02 1.715062598e+02 2.56 1.531289905e+02 1.531289905e+02 2.58 1.366932761e+02 1.366932761e+02 2.60 1.219875148e+02 1.219875148e+02 2.62 1.088242511e+02 1.088242511e+02 2.64 9.703765360e+01 9.703765360e+01 2.66 8.647969083e+01 8.647969083e+01 2.68 7.701910313e+01 7.701910313e+01 2.70 6.853917223e+01 6.853917223e+01 2.72 6.093592025e+01 6.093592025e+01 2.74 5.411318407e+01 5.411318407e+01 2.76 4.799059384e+01 4.799059384e+01 2.78 4.249816534e+01 4.249816534e+01 2.80 3.756993217e+01 3.756993217e+01 2.82 3.314784871e+01 3.314784871e+01 2.84 2.918018462e+01 2.918018462e+01 2.86 2.561751087e+01 2.561751087e+01 2.88 2.242016638e+01 2.242016638e+01 2.90 1.955252284e+01 1.955252284e+01 2.92 1.698115453e+01 1.698115453e+01 2.94 1.467613248e+01 1.467613248e+01 2.96 1.261077584e+01 1.261077584e+01 2.98 1.076115096e+01 1.076115096e+01 3.00 9.105383080e+00 9.105383080e+00 3.02 7.624150028e+00 7.624150028e+00 3.04 6.300095612e+00 6.300095612e+00 3.06 5.117628494e+00 5.117628494e+00 3.08 4.062735077e+00 4.062735077e+00 3.10 3.122812772e+00 3.122812772e+00 3.12 2.285419124e+00 2.285419124e+00 3.14 1.540505049e+00 1.540505049e+00 3.16 8.801773536e-01 8.801773536e-01 3.18 2.960972270e-01 2.960972270e-01 3.20 -2.192648198e-01 -2.192648198e-01 3.22 -6.727039446e-01 -6.727039446e-01 3.24 -1.070356768e+00 -1.070356768e+00 3.26 -1.419049047e+00 -1.419049047e+00 3.28 -1.722530533e+00 -1.722530533e+00 3.30 -1.985087991e+00 -1.985087991e+00 3.32 -2.210860549e+00 -2.210860549e+00 3.34 -2.403612886e+00 -2.403612886e+00 3.36 -2.566755224e+00 -2.566755224e+00 3.38 -2.703582593e+00 -2.703582593e+00 3.40 -2.816583293e+00 -2.816583293e+00 3.42 -2.908299905e+00 -2.908299905e+00 3.44 -2.981034464e+00 -2.981034464e+00 3.46 -3.036870965e+00 -3.036870965e+00 3.48 -3.077694880e+00 -3.077694880e+00 3.50 -3.105210692e+00 -3.105210692e+00 3.52 -3.120957693e+00 -3.120957693e+00 3.54 -3.126324272e+00 -3.126324272e+00 3.56 -3.122560891e+00 -3.122560891e+00 3.58 -3.110791859e+00 -3.110791859e+00 3.60 -3.092165001e+00 -3.092165001e+00 3.62 -3.067424456e+00 -3.067424456e+00 3.64 -3.037374959e+00 -3.037374959e+00 3.66 -3.002740894e+00 -3.002740894e+00 3.68 -2.964259524e+00 -2.964259524e+00 3.70 -2.922416568e+00 -2.922416568e+00 3.72 -2.878030501e+00 -2.878030501e+00 3.74 -2.831277021e+00 -2.831277021e+00 3.76 -2.782427133e+00 -2.782427133e+00 3.78 -2.731838226e+00 -2.731838226e+00 3.80 -2.679824584e+00 -2.679824584e+00 3.82 -2.626654232e+00 -2.626654232e+00 3.84 -2.572621680e+00 -2.572621680e+00 3.86 -2.517886362e+00 -2.517886362e+00 3.88 -2.462883907e+00 -2.462883907e+00 3.90 -2.407555256e+00 -2.407555256e+00 3.92 -2.351976101e+00 -2.351976101e+00 3.94 -2.296278532e+00 -2.296278532e+00 3.96 -2.240578631e+00 -2.240578631e+00 3.98 -2.184978551e+00 -2.184978551e+00 4.00 -2.129568345e+00 -2.129568345e+00 4.02 -2.074427588e+00 -2.074427588e+00 4.04 -2.019857180e+00 -2.019857180e+00 4.06 -1.965669127e+00 -1.965669127e+00 4.08 -1.911889503e+00 -1.911889503e+00 4.10 -1.858576803e+00 -1.858576803e+00 4.12 -1.805782679e+00 -1.805782679e+00 4.14 -1.753552732e+00 -1.753552732e+00 4.16 -1.701927221e+00 -1.701927221e+00 4.18 -1.650941680e+00 -1.650941680e+00 4.20 -1.600627458e+00 -1.600627458e+00 4.22 -1.551091764e+00 -1.551091764e+00 4.24 -1.502286872e+00 -1.502286872e+00 4.26 -1.454207163e+00 -1.454207163e+00 4.28 -1.406874880e+00 -1.406874880e+00 4.30 -1.360309422e+00 -1.360309422e+00 4.32 -1.314527651e+00 -1.314527651e+00 4.34 -1.269544167e+00 -1.269544167e+00 4.36 -1.225371555e+00 -1.225371555e+00 4.38 -1.182020604e+00 -1.182020604e+00 4.40 -1.139500503e+00 -1.139500503e+00 4.42 -1.097819019e+00 -1.097819019e+00 4.44 -1.056982654e+00 -1.056982654e+00 4.46 -1.016996789e+00 -1.016996789e+00 4.48 -9.778658071e-01 -9.778658071e-01 4.50 -9.395932111e-01 -9.395932111e-01 4.52 -9.021817201e-01 -9.021817201e-01 4.54 -8.656333605e-01 -8.656333605e-01 4.56 -8.299495424e-01 -8.299495424e-01 4.58 -7.951311266e-01 -7.951311266e-01 4.60 -7.611784800e-01 -7.611784800e-01 4.62 -7.280912304e-01 -7.280912304e-01 4.64 -6.958664507e-01 -6.958664507e-01 4.66 -6.645059825e-01 -6.645059825e-01 4.68 -6.340057585e-01 -6.340057585e-01 4.70 -6.043677538e-01 -6.043677538e-01 4.72 -5.755898945e-01 -5.755898945e-01 4.74 -5.476697342e-01 -5.476697342e-01 4.76 -5.206034350e-01 -5.206034350e-01 4.78 -4.943872648e-01 -4.943872648e-01 4.80 -4.690192914e-01 -4.690192914e-01 4.82 -4.444952633e-01 -4.444952633e-01 4.84 -4.208103907e-01 -4.208103907e-01 4.86 -3.979592971e-01 -3.979592971e-01 4.88 -3.759586108e-01 -3.759586108e-01 4.90 -3.547961506e-01 -3.547961506e-01 4.92 -3.344416408e-01 -3.344416408e-01 4.94 -3.148874579e-01 -3.148874579e-01 4.96 -2.961251018e-01 -2.961251018e-01 4.98 -2.781451631e-01 -2.781451631e-01 5.00 -2.609372963e-01 -2.609372963e-01 5.02 -2.444902006e-01 -2.444902006e-01 5.04 -2.287916094e-01 -2.287916094e-01 5.06 -2.138282878e-01 -2.138282878e-01 5.08 -1.995879259e-01 -1.995879259e-01 5.10 -1.860788197e-01 -1.860788197e-01 5.12 -1.732558265e-01 -1.732558265e-01 5.14 -1.611023938e-01 -1.611023938e-01 5.16 -1.496011084e-01 -1.496011084e-01 5.18 -1.387337553e-01 -1.387337553e-01 5.20 -1.284813850e-01 -1.284813850e-01 5.22 -1.188243884e-01 -1.188243884e-01 5.24 -1.097425780e-01 -1.097425780e-01 5.26 -1.012152747e-01 -1.012152747e-01 5.28 -9.322139937e-02 -9.322139937e-02 5.30 -8.573956620e-02 -8.573956620e-02 5.32 -7.874817889e-02 -7.874817889e-02 5.34 -7.222552665e-02 -7.222552665e-02 5.36 -6.614987955e-02 -6.614987955e-02 5.38 -6.049958191e-02 -6.049958191e-02 5.40 -5.525314240e-02 -5.525314240e-02 5.42 -5.040598473e-02 -5.040598473e-02 5.44 -4.592330715e-02 -4.592330715e-02 5.46 -4.177789209e-02 -4.177789209e-02 5.48 -3.795032719e-02 -3.795032719e-02 5.50 -3.442165508e-02 -3.442165508e-02 5.52 -3.117343720e-02 -3.117343720e-02 5.54 -2.818780940e-02 -2.818780940e-02 5.56 -2.544752923e-02 -2.544752923e-02 5.58 -2.293601501e-02 -2.293601501e-02 5.60 -2.063737676e-02 -2.063737676e-02 5.62 -1.853643943e-02 -1.853643943e-02 5.64 -1.661875865e-02 -1.661875865e-02 5.66 -1.487062956e-02 -1.487062956e-02 5.68 -1.327908918e-02 -1.327908918e-02 5.70 -1.183191293e-02 -1.183191293e-02 5.72 -1.051760580e-02 -1.051760580e-02 5.74 -9.325388922e-03 -9.325388922e-03 5.76 -8.245182023e-03 -8.245182023e-03 5.78 -7.267582434e-03 -7.267582434e-03 5.80 -6.383841242e-03 -6.383841242e-03 5.82 -5.599171569e-03 -5.599171569e-03 5.84 -5.000190018e-03 -5.000190018e-03 5.86 -4.453237355e-03 -4.453237355e-03 5.88 -3.954469155e-03 -3.954469155e-03 5.90 -3.500143219e-03 -3.500143219e-03 5.92 -3.086763822e-03 -3.086763822e-03 5.94 -2.711069853e-03 -2.711069853e-03 5.96 -2.370023095e-03 -2.370023095e-03 5.98 -2.078143258e-03 -2.078143258e-03 6.00 -1.861969639e-03 -1.861969639e-03