# 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 = F2Id # 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 C1--CaF2--fluori 0.50 nan 0.52 nan 0.54 nan 0.56 nan 0.58 nan 0.60 nan 0.62 nan 0.64 nan 0.66 nan 0.68 nan 0.70 nan 0.72 nan 0.74 nan 0.76 nan 0.78 nan 0.80 nan 0.82 nan 0.84 nan 0.86 nan 0.88 nan 0.90 nan 0.92 nan 0.94 nan 0.96 nan 0.98 nan 1.00 nan 1.02 nan 1.04 nan 1.06 nan 1.08 nan 1.10 6.125406406e+02 1.12 5.736256967e+02 1.14 5.375531136e+02 1.16 5.040880009e+02 1.18 4.730091241e+02 1.20 4.441325810e+02 1.22 4.172768315e+02 1.24 3.922794893e+02 1.26 3.689924391e+02 1.28 3.472750526e+02 1.30 3.270090396e+02 1.32 3.080795657e+02 1.34 2.903805560e+02 1.36 2.738160778e+02 1.38 2.583028949e+02 1.40 2.437609595e+02 1.42 2.301187756e+02 1.44 2.173132965e+02 1.46 2.052857648e+02 1.48 1.939835357e+02 1.50 1.833570733e+02 1.52 1.733570079e+02 1.54 1.639492418e+02 1.56 1.550959603e+02 1.58 1.467607537e+02 1.60 1.389113676e+02 1.62 1.315175449e+02 1.64 1.245490558e+02 1.66 1.179809525e+02 1.68 1.117884542e+02 1.70 1.059472512e+02 1.72 1.004342272e+02 1.74 9.522914800e+01 1.76 9.031176151e+01 1.78 8.566397360e+01 1.80 8.127032991e+01 1.82 7.711481531e+01 1.84 7.318245890e+01 1.86 6.945897388e+01 1.88 6.593261435e+01 1.90 6.259147348e+01 1.92 5.942454901e+01 1.94 5.642168623e+01 1.96 5.357242201e+01 1.98 5.086840690e+01 2.00 4.830333169e+01 2.02 4.586909103e+01 2.04 4.355914322e+01 2.06 4.136708858e+01 2.08 3.928670781e+01 2.10 3.731212524e+01 2.12 3.543773735e+01 2.14 3.365727296e+01 2.16 3.196652772e+01 2.18 3.036070016e+01 2.20 2.883489535e+01 2.22 2.738445053e+01 2.24 2.600366445e+01 2.26 2.468977229e+01 2.28 2.343927846e+01 2.30 2.224851770e+01 2.32 2.111411833e+01 2.34 2.003234451e+01 2.36 1.900103761e+01 2.38 1.801811656e+01 2.40 1.708129383e+01 2.42 1.618851005e+01 2.44 1.533789683e+01 2.46 1.452774159e+01 2.48 1.375645546e+01 2.50 1.302254533e+01 2.52 1.232459053e+01 2.54 1.166122411e+01 2.56 1.103111859e+01 2.58 1.043297561e+01 2.60 9.865239441e+00 2.62 9.326596754e+00 2.64 8.816327107e+00 2.66 8.332628130e+00 2.68 7.874565304e+00 2.70 7.441371551e+00 2.72 7.031773679e+00 2.74 6.644537540e+00 2.76 6.278465115e+00 2.78 5.932392467e+00 2.80 5.605188564e+00 2.82 5.295754971e+00 2.84 5.003026367e+00 2.86 4.725971790e+00 2.88 4.463596517e+00 2.90 4.214944413e+00 2.92 3.979100600e+00 2.94 3.755194266e+00 2.96 3.542401419e+00 2.98 3.339947419e+00 3.00 3.147109126e+00 3.02 2.962997397e+00 3.04 2.787214907e+00 3.06 2.619258181e+00 3.08 2.458607207e+00 3.10 2.304796713e+00 3.12 2.157413859e+00 3.14 2.016095294e+00 3.16 1.880523656e+00 3.18 1.750376365e+00 3.20 1.625418914e+00 3.22 1.505519164e+00 3.24 1.390495330e+00 3.26 1.280191500e+00 3.28 1.174473136e+00 3.30 1.073222840e+00 3.32 9.763364462e-01 3.34 8.837195006e-01 3.36 7.952841423e-01 3.38 7.109464114e-01 3.40 6.306239729e-01 3.42 5.542342446e-01 3.44 4.816929050e-01 3.46 4.129127525e-01 3.48 3.478027566e-01 3.50 2.855892899e-01 3.52 2.269614279e-01 3.54 1.718520344e-01 3.56 1.201221963e-01 3.58 7.163409182e-02 3.60 2.625067916e-02 3.62 -1.616445229e-02 3.64 -5.574708002e-02 3.66 -9.263221072e-02 3.68 -1.269599536e-01 3.70 -1.591927245e-01 3.72 -1.890551343e-01 3.74 -2.166864972e-01 3.76 -2.422228573e-01 3.78 -2.657953782e-01 3.80 -2.875299896e-01 3.82 -3.075470588e-01 3.84 -3.259610989e-01 3.86 -3.428805271e-01 3.88 -3.584074843e-01 3.90 -3.726377227e-01 3.92 -3.856605671e-01 3.94 -3.975589525e-01 3.96 -4.084095360e-01 3.98 -4.182828812e-01 4.00 -4.272437084e-01 4.02 -4.353512031e-01 4.04 -4.426593726e-01 4.06 -4.492174405e-01 4.08 -4.550702673e-01 4.10 -4.602587852e-01 4.12 -4.648204351e-01 4.14 -4.687895961e-01 4.16 -4.721979958e-01 4.18 -4.750750949e-01 4.20 -4.774484371e-01 4.22 -4.793439601e-01 4.24 -4.807862637e-01 4.26 -4.817988340e-01 4.28 -4.824042210e-01 4.30 -4.826241745e-01 4.32 -4.824797371e-01 4.34 -4.819913006e-01 4.36 -4.811786286e-01 4.38 -4.800608515e-01 4.40 -4.786564383e-01 4.42 -4.769831509e-01 4.44 -4.750579871e-01 4.46 -4.728971159e-01 4.48 -4.705158114e-01 4.50 -4.680439943e-01 4.52 -4.653951584e-01 4.54 -4.625367126e-01 4.56 -4.594848320e-01 4.58 -4.562538146e-01 4.60 -4.528561554e-01 4.62 -4.493026301e-01 4.64 -4.456023883e-01 4.66 -4.417630544e-01 4.68 -4.377908362e-01 4.70 -4.336906388e-01 4.72 -4.294661838e-01 4.74 -4.251201318e-01 4.76 -4.206542073e-01 4.78 -4.160693257e-01 4.80 -4.113657192e-01 4.82 -4.065430626e-01 4.84 -4.016005975e-01 4.86 -3.965372523e-01 4.88 -3.913517600e-01 4.90 -3.860427704e-01 4.92 -3.806089574e-01 4.94 -3.750491203e-01 4.96 -3.693622784e-01 4.98 -3.635477588e-01 5.00 -3.576052769e-01 5.02 -3.515350088e-01 5.04 -3.453376556e-01 5.06 -3.390144998e-01 5.08 -3.325674527e-01 5.10 -3.259990940e-01 5.12 -3.193127017e-01 5.14 -3.125122743e-01 5.16 -3.056025442e-01 5.18 -2.985889822e-01 5.20 -2.914777944e-01 5.22 -2.843784065e-01 5.24 -2.772038689e-01 5.26 -2.699375639e-01 5.28 -2.625905425e-01 5.30 -2.551742448e-01 5.32 -2.477004677e-01 5.34 -2.401813267e-01 5.36 -2.326292123e-01 5.38 -2.250567416e-01 5.40 -2.174767052e-01 5.42 -2.099020097e-01 5.44 -2.023456172e-01 5.46 -1.948204824e-01 5.48 -1.873394874e-01 5.50 -1.799153749e-01 5.52 -1.725606820e-01 5.54 -1.652876732e-01 5.56 -1.581082754e-01 5.58 -1.510340138e-01 5.60 -1.440759516e-01 5.62 -1.372446315e-01 5.64 -1.305500223e-01 5.66 -1.240014689e-01 5.68 -1.176076484e-01 5.70 -1.113765306e-01 5.72 -1.053153448e-01 5.74 -9.943055244e-02 5.76 -9.372782645e-02 5.78 -8.821203631e-02 5.80 -8.288724011e-02 5.82 -7.775668282e-02 5.84 -7.282280076e-02 5.86 -6.808723230e-02 5.88 -6.355083423e-02 5.90 -5.921370369e-02 5.92 -5.507520516e-02 5.94 -5.113400213e-02 5.96 -4.738809290e-02 5.98 -4.383485006e-02 6.00 -4.047106313e-02