# 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 = CsFK2 # 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 4.693244975e+04 4.693244975e+04 1.28 3.795567774e+04 3.795567774e+04 1.30 3.081543142e+04 3.081543142e+04 1.32 2.511429872e+04 2.511429872e+04 1.34 2.054543211e+04 2.054543211e+04 1.36 1.687078829e+04 1.687078829e+04 1.38 1.390460355e+04 1.390460355e+04 1.40 1.150207880e+04 1.150207880e+04 1.42 9.549626511e+03 9.549626511e+03 1.44 7.957598410e+03 7.957598410e+03 1.46 6.654972642e+03 6.654972642e+03 1.48 5.585831640e+03 5.585831640e+03 1.50 4.705509582e+03 4.705509582e+03 1.52 3.978355503e+03 3.978355503e+03 1.54 3.375773696e+03 3.375773696e+03 1.56 2.874896381e+03 2.874896381e+03 1.58 2.457264448e+03 2.457264448e+03 1.60 2.107955842e+03 2.107955842e+03 1.62 1.814878218e+03 1.814878218e+03 1.64 1.568136637e+03 1.568136637e+03 1.66 1.359834282e+03 1.359834282e+03 1.68 1.183452381e+03 1.183452381e+03 1.70 1.033635394e+03 1.033635394e+03 1.72 9.059862912e+02 9.059862912e+02 1.74 7.968832916e+02 7.968832916e+02 1.76 7.033074084e+02 7.033074084e+02 1.78 6.228109342e+02 6.228109342e+02 1.80 5.533577135e+02 5.533577135e+02 1.82 4.932484346e+02 4.932484346e+02 1.84 4.410598965e+02 4.410598965e+02 1.86 3.956020376e+02 3.956020376e+02 1.88 3.558840386e+02 3.558840386e+02 1.90 3.210715179e+02 3.210715179e+02 1.92 2.904507748e+02 2.904507748e+02 1.94 2.634433474e+02 2.634433474e+02 1.96 2.395496663e+02 2.395496663e+02 1.98 2.183465607e+02 2.183465607e+02 2.00 1.994742705e+02 1.994742705e+02 2.02 1.826261781e+02 1.826261781e+02 2.04 1.675390340e+02 1.675390340e+02 2.06 1.539931754e+02 1.539931754e+02 2.08 1.417975760e+02 1.417975760e+02 2.10 1.307878621e+02 1.307878621e+02 2.12 1.208147399e+02 1.208147399e+02 2.14 1.117605403e+02 1.117605403e+02 2.16 1.035254391e+02 1.035254391e+02 2.18 9.601723860e+01 9.601723860e+01 2.20 8.915610045e+01 8.915610045e+01 2.22 8.287219265e+01 8.287219265e+01 2.24 7.710470881e+01 7.710470881e+01 2.26 7.180091526e+01 7.180091526e+01 2.28 6.691436279e+01 6.691436279e+01 2.30 6.240407556e+01 6.240407556e+01 2.32 5.823404235e+01 5.823404235e+01 2.34 5.437259924e+01 5.437259924e+01 2.36 5.079158403e+01 5.079158403e+01 2.38 4.746626139e+01 4.746626139e+01 2.40 4.437463193e+01 4.437463193e+01 2.42 4.149262985e+01 4.149262985e+01 2.44 3.880745618e+01 3.880745618e+01 2.46 3.630410903e+01 3.630410903e+01 2.48 3.396815533e+01 3.396815533e+01 2.50 3.178667865e+01 3.178667865e+01 2.52 2.974800563e+01 2.974800563e+01 2.54 2.784185183e+01 2.784185183e+01 2.56 2.605860359e+01 2.605860359e+01 2.58 2.438950904e+01 2.438950904e+01 2.60 2.282661057e+01 2.282661057e+01 2.62 2.136235863e+01 2.136235863e+01 2.64 1.999025557e+01 1.999025557e+01 2.66 1.870391536e+01 1.870391536e+01 2.68 1.749791248e+01 1.749791248e+01 2.70 1.636697549e+01 1.636697549e+01 2.72 1.530617415e+01 1.530617415e+01 2.74 1.431080167e+01 1.431080167e+01 2.76 1.337669296e+01 1.337669296e+01 2.78 1.250013454e+01 1.250013454e+01 2.80 1.167745926e+01 1.167745926e+01 2.82 1.090524463e+01 1.090524463e+01 2.84 1.018030755e+01 1.018030755e+01 2.86 9.499681935e+00 9.499681935e+00 2.88 8.859883320e+00 8.859883320e+00 2.90 8.259138010e+00 8.259138010e+00 2.92 7.695075381e+00 7.695075381e+00 2.94 7.165428800e+00 7.165428800e+00 2.96 6.668083575e+00 6.668083575e+00 2.98 6.201066404e+00 6.201066404e+00 3.00 5.762535548e+00 5.762535548e+00 3.02 5.350771619e+00 5.350771619e+00 3.04 4.964168921e+00 4.964168921e+00 3.06 4.601202075e+00 4.601202075e+00 3.08 4.260456371e+00 4.260456371e+00 3.10 3.940681030e+00 3.940681030e+00 3.12 3.640637467e+00 3.640637467e+00 3.14 3.359172100e+00 3.359172100e+00 3.16 3.095132442e+00 3.095132442e+00 3.18 2.847478978e+00 2.847478978e+00 3.20 2.615373213e+00 2.615373213e+00 3.22 2.397924214e+00 2.397924214e+00 3.24 2.194283331e+00 2.194283331e+00 3.26 2.003649254e+00 2.003649254e+00 3.28 1.825265528e+00 1.825265528e+00 3.30 1.658417890e+00 1.658417890e+00 3.32 1.502430524e+00 1.502430524e+00 3.34 1.356661591e+00 1.356661591e+00 3.36 1.220504415e+00 1.220504415e+00 3.38 1.093383870e+00 1.093383870e+00 3.40 9.747545695e-01 9.747545695e-01 3.42 8.640994625e-01 8.640994625e-01 3.44 7.609278952e-01 7.609278952e-01 3.46 6.647746729e-01 6.647746729e-01 3.48 5.751086362e-01 5.751086362e-01 3.50 4.915362544e-01 4.915362544e-01 3.52 4.137731198e-01 4.137731198e-01 3.54 3.413686676e-01 3.413686676e-01 3.56 2.740246632e-01 2.740246632e-01 3.58 2.114279864e-01 2.114279864e-01 3.60 1.532576872e-01 1.532576872e-01 3.62 9.921335612e-02 9.921335612e-02 3.64 4.901420392e-02 4.901420392e-02 3.66 2.398174408e-03 2.398174408e-03 3.68 -4.088028823e-02 -4.088028823e-02 3.70 -8.117480920e-02 -8.117480920e-02 3.72 -1.185412552e-01 -1.185412552e-01 3.74 -1.531802136e-01 -1.531802136e-01 3.76 -1.852765488e-01 -1.852765488e-01 3.78 -2.151132381e-01 -2.151132381e-01 3.80 -2.427208354e-01 -2.427208354e-01 3.82 -2.682423591e-01 -2.682423591e-01 3.84 -2.918400756e-01 -2.918400756e-01 3.86 -3.136060893e-01 -3.136060893e-01 3.88 -3.336513193e-01 -3.336513193e-01 3.90 -3.520813317e-01 -3.520813317e-01 3.92 -3.689927735e-01 -3.689927735e-01 3.94 -3.844741025e-01 -3.844741025e-01 3.96 -3.986063537e-01 -3.986063537e-01 3.98 -4.114642008e-01 -4.114642008e-01 4.00 -4.231161003e-01 -4.231161003e-01 4.02 -4.336251112e-01 -4.336251112e-01 4.04 -4.430494599e-01 -4.430494599e-01 4.06 -4.514412138e-01 -4.514412138e-01 4.08 -4.588563906e-01 -4.588563906e-01 4.10 -4.653372751e-01 -4.653372751e-01 4.12 -4.709272354e-01 -4.709272354e-01 4.14 -4.756673035e-01 -4.756673035e-01 4.16 -4.795961260e-01 -4.795961260e-01 4.18 -4.827502351e-01 -4.827502351e-01 4.20 -4.851642865e-01 -4.851642865e-01 4.22 -4.868712676e-01 -4.868712676e-01 4.24 -4.879026783e-01 -4.879026783e-01 4.26 -4.882886882e-01 -4.882886882e-01 4.28 -4.880582719e-01 -4.880582719e-01 4.30 -4.872393253e-01 -4.872393253e-01 4.32 -4.858715494e-01 -4.858715494e-01 4.34 -4.840655669e-01 -4.840655669e-01 4.36 -4.817272480e-01 -4.817272480e-01 4.38 -4.788844927e-01 -4.788844927e-01 4.40 -4.755640549e-01 -4.755640549e-01 4.42 -4.717916191e-01 -4.717916191e-01 4.44 -4.675918880e-01 -4.675918880e-01 4.46 -4.629886620e-01 -4.629886620e-01 4.48 -4.580049108e-01 -4.580049108e-01 4.50 -4.526628386e-01 -4.526628386e-01 4.52 -4.470189492e-01 -4.470189492e-01 4.54 -4.410729060e-01 -4.410729060e-01 4.56 -4.348224997e-01 -4.348224997e-01 4.58 -4.282885983e-01 -4.282885983e-01 4.60 -4.214913982e-01 -4.214913982e-01 4.62 -4.145212862e-01 -4.145212862e-01 4.64 -4.074692751e-01 -4.074692751e-01 4.66 -4.001795368e-01 -4.001795368e-01 4.68 -3.926732214e-01 -3.926732214e-01 4.70 -3.849717704e-01 -3.849717704e-01 4.72 -3.770951673e-01 -3.770951673e-01 4.74 -3.690626540e-01 -3.690626540e-01 4.76 -3.608927758e-01 -3.608927758e-01 4.78 -3.526034221e-01 -3.526034221e-01 4.80 -3.442118619e-01 -3.442118619e-01 4.82 -3.357347724e-01 -3.357347724e-01 4.84 -3.271881596e-01 -3.271881596e-01 4.86 -3.185877387e-01 -3.185877387e-01 4.88 -3.099485699e-01 -3.099485699e-01 4.90 -3.012852113e-01 -3.012852113e-01 4.92 -2.926117321e-01 -2.926117321e-01 4.94 -2.839417229e-01 -2.839417229e-01 4.96 -2.752883029e-01 -2.752883029e-01 4.98 -2.666641256e-01 -2.666641256e-01 5.00 -2.580813815e-01 -2.580813815e-01 5.02 -2.495517994e-01 -2.495517994e-01 5.04 -2.410866461e-01 -2.410866461e-01 5.06 -2.326967246e-01 -2.326967246e-01 5.08 -2.243923714e-01 -2.243923714e-01 5.10 -2.161834524e-01 -2.161834524e-01 5.12 -2.080793591e-01 -2.080793591e-01 5.14 -2.000890033e-01 -2.000890033e-01 5.16 -1.922208124e-01 -1.922208124e-01 5.18 -1.844827243e-01 -1.844827243e-01 5.20 -1.768821825e-01 -1.768821825e-01 5.22 -1.694261316e-01 -1.694261316e-01 5.24 -1.621210134e-01 -1.621210134e-01 5.26 -1.549727633e-01 -1.549727633e-01 5.28 -1.479868081e-01 -1.479868081e-01 5.30 -1.411680640e-01 -1.411680640e-01 5.32 -1.345209365e-01 -1.345209365e-01 5.34 -1.280493205e-01 -1.280493205e-01 5.36 -1.217566024e-01 -1.217566024e-01 5.38 -1.156456630e-01 -1.156456630e-01 5.40 -1.097188822e-01 -1.097188822e-01 5.42 -1.039781444e-01 -1.039781444e-01 5.44 -9.842484655e-02 -9.842484655e-02 5.46 -9.305990616e-02 -9.305990616e-02 5.48 -8.788377193e-02 -8.788377193e-02 5.50 -8.289643529e-02 -8.289643529e-02 5.52 -7.809748266e-02 -7.809748266e-02 5.54 -7.348605264e-02 -7.348605264e-02 5.56 -6.906076937e-02 -6.906076937e-02 5.58 -6.481994216e-02 -6.481994216e-02 5.60 -6.076150142e-02 -6.076150142e-02 5.62 -5.688301804e-02 -5.688301804e-02 5.64 -5.318172378e-02 -5.318172378e-02 5.66 -4.965453254e-02 -4.965453254e-02 5.68 -4.629806245e-02 -4.629806245e-02 5.70 -4.310865855e-02 -4.310865855e-02 5.72 -4.008241606e-02 -4.008241606e-02 5.74 -3.721520404e-02 -3.721520404e-02 5.76 -3.450268923e-02 -3.450268923e-02 5.78 -3.194036017e-02 -3.194036017e-02 5.80 -2.952355109e-02 -2.952355109e-02 5.82 -2.724746586e-02 -2.724746586e-02 5.84 -2.510720144e-02 -2.510720144e-02 5.86 -2.309777111e-02 -2.309777111e-02 5.88 -2.121412695e-02 -2.121412695e-02 5.90 -1.945118182e-02 -1.945118182e-02 5.92 -1.780383045e-02 -1.780383045e-02 5.94 -1.626696967e-02 -1.626696967e-02 5.96 -1.483551772e-02 -1.483551772e-02 5.98 -1.350443241e-02 -1.350443241e-02 6.00 -1.226872820e-02 -1.226872820e-02