# 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 = Br2CsK # 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 nan nan 1.32 nan nan 1.34 nan nan 1.36 nan nan 1.38 8.199340289e+06 8.199340289e+06 1.40 6.409067257e+06 6.409067257e+06 1.42 5.027947419e+06 5.027947419e+06 1.44 3.958443727e+06 3.958443727e+06 1.46 3.127200201e+06 3.127200201e+06 1.48 2.478823027e+06 2.478823027e+06 1.50 1.971318018e+06 1.971318018e+06 1.52 1.572727085e+06 1.572727085e+06 1.54 1.258638341e+06 1.258638341e+06 1.56 1.010337060e+06 1.010337060e+06 1.58 8.134244725e+05 8.134244725e+05 1.60 6.567842752e+05 6.567842752e+05 1.62 5.318057086e+05 5.318057086e+05 1.64 4.317964567e+05 4.317964567e+05 1.66 3.515385272e+05 3.515385272e+05 1.68 2.869508154e+05 2.869508154e+05 1.70 2.348315268e+05 2.348315268e+05 1.72 1.926611360e+05 1.926611360e+05 1.74 1.584513177e+05 1.584513177e+05 1.76 1.306283658e+05 1.306283658e+05 1.78 1.079432370e+05 1.079432370e+05 1.80 8.940196736e+04 8.940196736e+04 1.82 7.421127824e+04 7.421127824e+04 1.84 6.173650595e+04 6.173650595e+04 1.86 5.146854120e+04 5.146854120e+04 1.88 4.299802255e+04 4.299802255e+04 1.90 3.599496534e+04 3.599496534e+04 1.92 3.019266595e+04 3.019266595e+04 1.94 2.537510059e+04 2.537510059e+04 1.96 2.136686770e+04 2.136686770e+04 1.98 1.802526910e+04 1.802526910e+04 2.00 1.523391961e+04 1.523391961e+04 2.02 1.289770711e+04 1.289770711e+04 2.04 1.093869887e+04 1.093869887e+04 2.06 9.292918673e+03 9.292918673e+03 2.08 7.907751951e+03 7.907751951e+03 2.10 6.739863028e+03 6.739863028e+03 2.12 5.753446596e+03 5.753446596e+03 2.14 4.918879228e+03 4.918879228e+03 2.16 4.211600450e+03 4.211600450e+03 2.18 3.611219936e+03 3.611219936e+03 2.20 3.100746211e+03 3.100746211e+03 2.22 2.666028339e+03 2.666028339e+03 2.24 2.295263243e+03 2.295263243e+03 2.26 1.978568109e+03 1.978568109e+03 2.28 1.707656957e+03 1.707656957e+03 2.30 1.475576949e+03 1.475576949e+03 2.32 1.276482231e+03 1.276482231e+03 2.34 1.105449607e+03 1.105449607e+03 2.36 9.583242673e+02 9.583242673e+02 2.38 8.315957155e+02 8.315957155e+02 2.40 7.223017038e+02 7.223017038e+02 2.42 6.279258994e+02 6.279258994e+02 2.44 5.463327395e+02 5.463327395e+02 2.46 4.757078788e+02 4.757078788e+02 2.48 4.145069629e+02 4.145069629e+02 2.50 3.614132152e+02 3.614132152e+02 2.52 3.153031111e+02 3.153031111e+02 2.54 2.752162995e+02 2.752162995e+02 2.56 2.403307274e+02 2.403307274e+02 2.58 2.099405763e+02 2.099405763e+02 2.60 1.834419161e+02 1.834419161e+02 2.62 1.603181794e+02 1.603181794e+02 2.64 1.401210850e+02 1.401210850e+02 2.66 1.224650325e+02 1.224650325e+02 2.68 1.070175539e+02 1.070175539e+02 2.70 9.349308736e+01 9.349308736e+01 2.72 8.164387373e+01 8.164387373e+01 2.74 7.125550196e+01 7.125550196e+01 2.76 6.214260396e+01 6.214260396e+01 2.78 5.414382886e+01 5.414382886e+01 2.80 4.711887375e+01 4.711887375e+01 2.82 4.094650725e+01 4.094650725e+01 2.84 3.552135803e+01 3.552135803e+01 2.86 3.074973141e+01 3.074973141e+01 2.88 2.655243116e+01 2.655243116e+01 2.90 2.286036275e+01 2.286036275e+01 2.92 1.961231244e+01 1.961231244e+01 2.94 1.675476982e+01 1.675476982e+01 2.96 1.424091683e+01 1.424091683e+01 2.98 1.202998300e+01 1.202998300e+01 3.00 1.008577137e+01 1.008577137e+01 3.02 8.376959791e+00 8.376959791e+00 3.04 6.875690511e+00 6.875690511e+00 3.06 5.557582884e+00 5.557582884e+00 3.08 4.401266269e+00 4.401266269e+00 3.10 3.387968735e+00 3.387968735e+00 3.12 2.501128767e+00 2.501128767e+00 3.14 1.726148257e+00 1.726148257e+00 3.16 1.050149154e+00 1.050149154e+00 3.18 4.617613606e-01 4.617613606e-01 3.20 -4.906227326e-02 -4.906227326e-02 3.22 -4.912074036e-01 -4.912074036e-01 3.24 -8.725391722e-01 -8.725391722e-01 3.26 -1.200868397e+00 -1.200868397e+00 3.28 -1.481594594e+00 -1.481594594e+00 3.30 -1.719974439e+00 -1.719974439e+00 3.32 -1.920896112e+00 -1.920896112e+00 3.34 -2.088769575e+00 -2.088769575e+00 3.36 -2.227399272e+00 -2.227399272e+00 3.38 -2.340196274e+00 -2.340196274e+00 3.40 -2.430254326e+00 -2.430254326e+00 3.42 -2.500305325e+00 -2.500305325e+00 3.44 -2.552843609e+00 -2.552843609e+00 3.46 -2.590072183e+00 -2.590072183e+00 3.48 -2.613794459e+00 -2.613794459e+00 3.50 -2.625743570e+00 -2.625743570e+00 3.52 -2.627469747e+00 -2.627469747e+00 3.54 -2.620338300e+00 -2.620338300e+00 3.56 -2.605567895e+00 -2.605567895e+00 3.58 -2.584256798e+00 -2.584256798e+00 3.60 -2.557368182e+00 -2.557368182e+00 3.62 -2.525755625e+00 -2.525755625e+00 3.64 -2.490174164e+00 -2.490174164e+00 3.66 -2.451290214e+00 -2.451290214e+00 3.68 -2.409773048e+00 -2.409773048e+00 3.70 -2.366061028e+00 -2.366061028e+00 3.72 -2.320581433e+00 -2.320581433e+00 3.74 -2.273730081e+00 -2.273730081e+00 3.76 -2.225850826e+00 -2.225850826e+00 3.78 -2.177241121e+00 -2.177241121e+00 3.80 -2.128157082e+00 -2.128157082e+00 3.82 -2.078818126e+00 -2.078818126e+00 3.84 -2.029438620e+00 -2.029438620e+00 3.86 -1.980145233e+00 -1.980145233e+00 3.88 -1.931238136e+00 -1.931238136e+00 3.90 -1.882667557e+00 -1.882667557e+00 3.92 -1.834492336e+00 -1.834492336e+00 3.94 -1.786792054e+00 -1.786792054e+00 3.96 -1.739631284e+00 -1.739631284e+00 3.98 -1.693061961e+00 -1.693061961e+00 4.00 -1.647125241e+00 -1.647125241e+00 4.02 -1.601853143e+00 -1.601853143e+00 4.04 -1.557269983e+00 -1.557269983e+00 4.06 -1.513393630e+00 -1.513393630e+00 4.08 -1.470236587e+00 -1.470236587e+00 4.10 -1.427806931e+00 -1.427806931e+00 4.12 -1.386109113e+00 -1.386109113e+00 4.14 -1.345144638e+00 -1.345144638e+00 4.16 -1.304912647e+00 -1.304912647e+00 4.18 -1.265410406e+00 -1.265410406e+00 4.20 -1.226633719e+00 -1.226633719e+00 4.22 -1.188736404e+00 -1.188736404e+00 4.24 -1.151568174e+00 -1.151568174e+00 4.26 -1.115068227e+00 -1.115068227e+00 4.28 -1.079236322e+00 -1.079236322e+00 4.30 -1.044070980e+00 -1.044070980e+00 4.32 -1.009576504e+00 -1.009576504e+00 4.34 -9.757916186e-01 -9.757916186e-01 4.36 -9.426528853e-01 -9.426528853e-01 4.38 -9.101579341e-01 -9.101579341e-01 4.40 -8.783039854e-01 -8.783039854e-01 4.42 -8.470879882e-01 -8.470879882e-01 4.44 -8.165067588e-01 -8.165067588e-01 4.46 -7.865570979e-01 -7.865570979e-01 4.48 -7.572358889e-01 -7.572358889e-01 4.50 -7.285401769e-01 -7.285401769e-01 4.52 -7.004672315e-01 -7.004672315e-01 4.54 -6.730145911e-01 -6.730145911e-01 4.56 -6.461800936e-01 -6.461800936e-01 4.58 -6.199618905e-01 -6.199618905e-01 4.60 -5.943584489e-01 -5.943584489e-01 4.62 -5.693685394e-01 -5.693685394e-01 4.64 -5.449912139e-01 -5.449912139e-01 4.66 -5.212298449e-01 -5.212298449e-01 4.68 -4.980806663e-01 -4.980806663e-01 4.70 -4.755419396e-01 -4.755419396e-01 4.72 -4.536134665e-01 -4.536134665e-01 4.74 -4.322950765e-01 -4.322950765e-01 4.76 -4.115848283e-01 -4.115848283e-01 4.78 -3.914815612e-01 -3.914815612e-01 4.80 -3.719878633e-01 -3.719878633e-01 4.82 -3.531029081e-01 -3.531029081e-01 4.84 -3.348252854e-01 -3.348252854e-01 4.86 -3.171537521e-01 -3.171537521e-01 4.88 -3.000862916e-01 -3.000862916e-01 4.90 -2.836203549e-01 -2.836203549e-01 4.92 -2.677528011e-01 -2.677528011e-01 4.94 -2.524798442e-01 -2.524798442e-01 4.96 -2.377970060e-01 -2.377970060e-01 4.98 -2.236990772e-01 -2.236990772e-01 5.00 -2.101800858e-01 -2.101800858e-01 5.02 -1.972332744e-01 -1.972332744e-01 5.04 -1.848510860e-01 -1.848510860e-01 5.06 -1.730251584e-01 -1.730251584e-01 5.08 -1.617476618e-01 -1.617476618e-01 5.10 -1.510252272e-01 -1.510252272e-01 5.12 -1.408265467e-01 -1.408265467e-01 5.14 -1.311404230e-01 -1.311404230e-01 5.16 -1.219549313e-01 -1.219549313e-01 5.18 -1.132574640e-01 -1.132574640e-01 5.20 -1.050347817e-01 -1.050347817e-01 5.22 -9.727306845e-02 -9.727306845e-02 5.24 -8.995799356e-02 -8.995799356e-02 5.26 -8.307477565e-02 -8.307477565e-02 5.28 -7.660825047e-02 -7.660825047e-02 5.30 -7.054294064e-02 -7.054294064e-02 5.32 -6.486312658e-02 -6.486312658e-02 5.34 -5.955291790e-02 -5.955291790e-02 5.36 -5.459632426e-02 -5.459632426e-02 5.38 -4.997732515e-02 -4.997732515e-02 5.40 -4.567993760e-02 -4.567993760e-02 5.42 -4.168828140e-02 -4.168828140e-02 5.44 -3.798664108e-02 -3.798664108e-02 5.46 -3.455952420e-02 -3.455952420e-02 5.48 -3.139171552e-02 -3.139171552e-02 5.50 -2.846832667e-02 -2.846832667e-02 5.52 -2.577484100e-02 -2.577484100e-02 5.54 -2.329715357e-02 -2.329715357e-02 5.56 -2.102160596e-02 -2.102160596e-02 5.58 -1.893501599e-02 -1.893501599e-02 5.60 -1.702470240e-02 -1.702470240e-02 5.62 -1.527850446e-02 -1.527850446e-02 5.64 -1.368479677e-02 -1.368479677e-02 5.66 -1.223249938e-02 -1.223249938e-02 5.68 -1.091108357e-02 -1.091108357e-02 5.70 -9.710573288e-03 -9.710573288e-03 5.72 -8.628613610e-03 -8.628613610e-03 5.74 -7.649283084e-03 -7.649283084e-03 5.76 -6.769855229e-03 -6.769855229e-03 5.78 -5.996842695e-03 -5.996842695e-03 5.80 -5.297373654e-03 -5.297373654e-03 5.82 -4.665369717e-03 -4.665369717e-03 5.84 -4.095146670e-03 -4.095146670e-03 5.86 -3.581402329e-03 -3.581402329e-03 5.88 -3.119203491e-03 -3.119203491e-03 5.90 -2.703971626e-03 -2.703971626e-03 5.92 -2.331467574e-03 -2.331467574e-03 5.94 -1.997775514e-03 -1.997775514e-03 5.96 -1.750214816e-03 -1.750214816e-03 5.98 -1.551875256e-03 -1.551875256e-03 6.00 -1.371498996e-03 -1.371498996e-03