# 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 = BrFLi2 # 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 3.088494217e+05 3.088494217e+05 1.22 nan 2.427593341e+05 1.24 1.915222542e+05 1.915222542e+05 1.26 1.516417428e+05 1.516417428e+05 1.28 1.204814775e+05 1.204814775e+05 1.30 9.604399531e+04 9.604399531e+04 1.32 7.680980975e+04 7.680980975e+04 1.34 6.161841181e+04 6.161841181e+04 1.36 4.957977596e+04 4.957977596e+04 1.38 4.000859979e+04 4.000859979e+04 1.40 3.237519372e+04 3.237519372e+04 1.42 2.626866860e+04 2.626866860e+04 1.44 2.136918711e+04 2.136918711e+04 1.46 1.742700384e+04 1.742700384e+04 1.48 1.424635631e+04 1.424635631e+04 1.50 1.167319337e+04 1.167319337e+04 1.52 9.586160886e+03 9.586160886e+03 1.54 7.889205777e+03 7.889205777e+03 1.56 6.506076860e+03 6.506076860e+03 1.58 5.376081254e+03 5.376081254e+03 1.60 4.450761104e+03 4.450761104e+03 1.62 3.691395945e+03 3.691395945e+03 1.64 3.066922713e+03 3.066922713e+03 1.66 2.552334001e+03 2.552334001e+03 1.68 2.127435794e+03 2.127435794e+03 1.70 1.775904502e+03 1.775904502e+03 1.72 1.484569299e+03 1.484569299e+03 1.74 1.242691283e+03 1.242691283e+03 1.76 1.041528782e+03 1.041528782e+03 1.78 8.739517313e+02 8.739517313e+02 1.80 7.341292402e+02 7.341292402e+02 1.82 6.172525426e+02 6.172525426e+02 1.84 5.194365926e+02 5.194365926e+02 1.86 4.374661864e+02 4.374661864e+02 1.88 3.686816215e+02 3.686816215e+02 1.90 3.108882504e+02 3.108882504e+02 1.92 2.622706140e+02 2.622706140e+02 1.94 2.213243826e+02 2.213243826e+02 1.96 1.868010829e+02 1.868010829e+02 1.98 1.576565790e+02 1.576565790e+02 2.00 1.330338494e+02 1.330338494e+02 2.02 1.122124062e+02 1.122124062e+02 2.04 9.459019168e+01 9.459019168e+01 2.06 7.966227142e+01 7.966227142e+01 2.08 6.700834689e+01 6.700834689e+01 2.10 5.627522171e+01 5.627522171e+01 2.12 4.716566868e+01 4.716566868e+01 2.14 3.943000309e+01 3.943000309e+01 2.16 3.285727230e+01 3.285727230e+01 2.18 2.726638947e+01 2.726638947e+01 2.20 2.251026971e+01 2.251026971e+01 2.22 1.846792786e+01 1.846792786e+01 2.24 1.503234365e+01 1.503234365e+01 2.26 1.211300558e+01 1.211300558e+01 2.28 9.633288492e+00 9.633288492e+00 2.30 7.528257305e+00 7.528257305e+00 2.32 5.742825934e+00 5.742825934e+00 2.34 4.230213049e+00 4.230213049e+00 2.36 2.949974814e+00 2.949974814e+00 2.38 1.868930679e+00 1.868930679e+00 2.40 9.584728540e-01 9.584728540e-01 2.42 1.938931014e-01 1.938931014e-01 2.44 -4.461298910e-01 -4.461298910e-01 2.46 -9.797208476e-01 -9.797208476e-01 2.48 -1.422151885e+00 -1.422151885e+00 2.50 -1.787737476e+00 -1.787737476e+00 2.52 -2.086229498e+00 -2.086229498e+00 2.54 -2.326879987e+00 -2.326879987e+00 2.56 -2.518153290e+00 -2.518153290e+00 2.58 -2.667312740e+00 -2.667312740e+00 2.60 -2.780594219e+00 -2.780594219e+00 2.62 -2.863439105e+00 -2.863439105e+00 2.64 -2.920477632e+00 -2.920477632e+00 2.66 -2.955495853e+00 -2.955495853e+00 2.68 -2.971906450e+00 -2.971906450e+00 2.70 -2.972642529e+00 -2.972642529e+00 2.72 -2.960224975e+00 -2.960224975e+00 2.74 -2.936816729e+00 -2.936816729e+00 2.76 -2.904239794e+00 -2.904239794e+00 2.78 -2.864139599e+00 -2.864139599e+00 2.80 -2.817894694e+00 -2.817894694e+00 2.82 -2.766680062e+00 -2.766680062e+00 2.84 -2.711651761e+00 -2.711651761e+00 2.86 -2.653992604e+00 -2.653992604e+00 2.88 -2.593891424e+00 -2.593891424e+00 2.90 -2.531962620e+00 -2.531962620e+00 2.92 -2.468751078e+00 -2.468751078e+00 2.94 -2.404729204e+00 -2.404729204e+00 2.96 -2.340556450e+00 -2.340556450e+00 2.98 -2.276553447e+00 -2.276553447e+00 3.00 -2.212727150e+00 -2.212727150e+00 3.02 -2.149273891e+00 -2.149273891e+00 3.04 -2.086537760e+00 -2.086537760e+00 3.06 -2.024574332e+00 -2.024574332e+00 3.08 -1.963496916e+00 -1.963496916e+00 3.10 -1.903435886e+00 -1.903435886e+00 3.12 -1.844494956e+00 -1.844494956e+00 3.14 -1.786756658e+00 -1.786756658e+00 3.16 -1.730285246e+00 -1.730285246e+00 3.18 -1.675129243e+00 -1.675129243e+00 3.20 -1.621323697e+00 -1.621323697e+00 3.22 -1.568957819e+00 -1.568957819e+00 3.24 -1.518147550e+00 -1.518147550e+00 3.26 -1.468673138e+00 -1.468673138e+00 3.28 -1.420544937e+00 -1.420544937e+00 3.30 -1.373765826e+00 -1.373765826e+00 3.32 -1.328332489e+00 -1.328332489e+00 3.34 -1.284236576e+00 -1.284236576e+00 3.36 -1.241465719e+00 -1.241465719e+00 3.38 -1.200002286e+00 -1.200002286e+00 3.40 -1.159830708e+00 -1.159830708e+00 3.42 -1.120931072e+00 -1.120931072e+00 3.44 -1.083281940e+00 -1.083281940e+00 3.46 -1.046860733e+00 -1.046860733e+00 3.48 -1.011643951e+00 -1.011643951e+00 3.50 -9.776073074e-01 -9.776073074e-01 3.52 -9.447257863e-01 -9.447257863e-01 3.54 -9.129732199e-01 -9.129732199e-01 3.56 -8.823230751e-01 -8.823230751e-01 3.58 -8.527487583e-01 -8.527487583e-01 3.60 -8.242221337e-01 -8.242221337e-01 3.62 -7.967141732e-01 -7.967141732e-01 3.64 -7.701949222e-01 -7.701949222e-01 3.66 -7.446334874e-01 -7.446334874e-01 3.68 -7.200003190e-01 -7.200003190e-01 3.70 -6.963863892e-01 -6.963863892e-01 3.72 -6.737664768e-01 -6.737664768e-01 3.74 -6.519578674e-01 -6.519578674e-01 3.76 -6.308878801e-01 -6.308878801e-01 3.78 -6.105301772e-01 -6.105301772e-01 3.80 -5.908570172e-01 -5.908570172e-01 3.82 -5.718395973e-01 -5.718395973e-01 3.84 -5.534483973e-01 -5.534483973e-01 3.86 -5.356535151e-01 -5.356535151e-01 3.88 -5.184360271e-01 -5.184360271e-01 3.90 -5.018273457e-01 -5.018273457e-01 3.92 -4.857129734e-01 -4.857129734e-01 3.94 -4.700659992e-01 -4.700659992e-01 3.96 -4.548603613e-01 -4.548603613e-01 3.98 -4.400710462e-01 -4.400710462e-01 4.00 -4.256742546e-01 -4.256742546e-01 4.02 -4.116475350e-01 -4.116475350e-01 4.04 -3.979698862e-01 -3.979698862e-01 4.06 -3.846218302e-01 -3.846218302e-01 4.08 -3.715854575e-01 -3.715854575e-01 4.10 -3.588444485e-01 -3.588444485e-01 4.12 -3.463840729e-01 -3.463840729e-01 4.14 -3.341911696e-01 -3.341911696e-01 4.16 -3.222541118e-01 -3.222541118e-01 4.18 -3.105627577e-01 -3.105627577e-01 4.20 -2.991083906e-01 -2.991083906e-01 4.22 -2.879632186e-01 -2.879632186e-01 4.24 -2.770490907e-01 -2.770490907e-01 4.26 -2.663340949e-01 -2.663340949e-01 4.28 -2.558179090e-01 -2.558179090e-01 4.30 -2.455007289e-01 -2.455007289e-01 4.32 -2.353832263e-01 -2.353832263e-01 4.34 -2.254662895e-01 -2.254662895e-01 4.36 -2.157517175e-01 -2.157517175e-01 4.38 -2.062415748e-01 -2.062415748e-01 4.40 -1.969381479e-01 -1.969381479e-01 4.42 -1.878440142e-01 -1.878440142e-01 4.44 -1.789619890e-01 -1.789619890e-01 4.46 -1.702950697e-01 -1.702950697e-01 4.48 -1.618463773e-01 -1.618463773e-01 4.50 -1.536198382e-01 -1.536198382e-01 4.52 -1.456672505e-01 -1.456672505e-01 4.54 -1.379366779e-01 -1.379366779e-01 4.56 -1.304310307e-01 -1.304310307e-01 4.58 -1.231537180e-01 -1.231537180e-01 4.60 -1.161078498e-01 -1.161078498e-01 4.62 -1.092961838e-01 -1.092961838e-01 4.64 -1.027210760e-01 -1.027210760e-01 4.66 -9.638443445e-02 -9.638443445e-02 4.68 -9.028767853e-02 -9.028767853e-02 4.70 -8.443170280e-02 -8.443170280e-02 4.72 -7.881684699e-02 -7.881684699e-02 4.74 -7.344287209e-02 -7.344287209e-02 4.76 -6.831139308e-02 -6.831139308e-02 4.78 -6.344044102e-02 -6.344044102e-02 4.80 -5.880185072e-02 -5.880185072e-02 4.82 -5.439353318e-02 -5.439353318e-02 4.84 -5.021273413e-02 -5.021273413e-02 4.86 -4.625605741e-02 -4.625605741e-02 4.88 -4.251949410e-02 -4.251949410e-02 4.90 -3.899845673e-02 -3.899845673e-02 4.92 -3.568781819e-02 -3.568781819e-02 4.94 -3.258195470e-02 -3.258195470e-02 4.96 -2.967479222e-02 -2.967479222e-02 4.98 -2.695985577e-02 -2.695985577e-02 5.00 -2.443032077e-02 -2.443032077e-02 5.02 -2.207906595e-02 -2.207906595e-02 5.04 -1.989872690e-02 -1.989872690e-02 5.06 -1.788174979e-02 -1.788174979e-02 5.08 -1.602044439e-02 -1.602044439e-02 5.10 -1.430703596e-02 -1.430703596e-02 5.12 -1.273371538e-02 -1.273371538e-02 5.14 -1.129268691e-02 -1.129268691e-02 5.16 -9.976213279e-03 -9.976213279e-03 5.18 -8.776657617e-03 -8.776657617e-03 5.20 -7.686521975e-03 -7.686521975e-03 5.22 -6.698482141e-03 -6.698482141e-03 5.24 -5.810863175e-03 -5.810863175e-03 5.26 -5.078118774e-03 -5.078118774e-03 5.28 -4.416637357e-03 -4.416637357e-03 5.30 -3.821248414e-03 -3.821248414e-03 5.32 -3.286900274e-03 -3.286900274e-03 5.34 -2.808744720e-03 -2.808744720e-03 5.36 -2.382152013e-03 -2.382152013e-03 5.38 -2.002722327e-03 -2.002722327e-03 5.40 -1.666293779e-03 -1.666293779e-03 5.42 -1.368947328e-03 -1.368947328e-03 5.44 -1.107069833e-03 -1.107069833e-03 5.46 -8.772089276e-04 -8.772089276e-04 5.48 -6.761116972e-04 -6.761116972e-04 5.50 -5.008304912e-04 -5.008304912e-04 5.52 -3.486469362e-04 -3.486469362e-04 5.54 -2.170639469e-04 -2.170639469e-04 5.56 -1.037965592e-04 -1.037965592e-04 5.58 -2.667899574e-05 -2.667899574e-05 5.60 -2.363928173e-05 -2.363928173e-05 5.62 -2.090106441e-05 -2.090106441e-05 5.64 -1.843843815e-05 -1.843843815e-05 5.66 -1.622735751e-05 -1.622735751e-05 5.68 -1.424553687e-05 -1.424553687e-05 5.70 -1.247235248e-05 -1.247235248e-05 5.72 -1.088874718e-05 -1.088874718e-05 5.74 -9.477138005e-06 -9.477138005e-06 5.76 -8.221326802e-06 -8.221326802e-06 5.78 -7.106414001e-06 -7.106414001e-06 5.80 -6.118715651e-06 -6.118715651e-06 5.82 -5.245683794e-06 -5.245683794e-06 5.84 -4.475830228e-06 -4.475830228e-06 5.86 -3.798653691e-06 -3.798653691e-06 5.88 -3.204570478e-06 -3.204570478e-06 5.90 -2.684848469e-06 -2.684848469e-06 5.92 -2.231544559e-06 -2.231544559e-06 5.94 -1.837445429e-06 -1.837445429e-06 5.96 -1.496011604e-06 -1.496011604e-06 5.98 -1.201324738e-06 -1.201324738e-06 6.00 -9.480380340e-07 -9.480380340e-07