# 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 = Cs2F # 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 nan 1.12 2.881588916e+06 1.14 2.254279780e+06 1.16 1.771037108e+06 1.18 1.397102205e+06 1.20 1.106494019e+06 1.22 8.796973376e+05 1.24 7.019830125e+05 1.26 5.621824047e+05 1.28 4.517891841e+05 1.30 3.642968225e+05 1.32 2.947075341e+05 1.34 2.391667411e+05 1.36 1.946896978e+05 1.38 1.589570313e+05 1.40 1.301586254e+05 1.42 1.068777567e+05 1.44 8.800131321e+04 1.46 7.265154548e+04 1.48 6.013444670e+04 1.50 4.989934635e+04 1.52 4.150779492e+04 1.54 3.460985623e+04 1.56 2.892543334e+04 1.58 2.422940683e+04 1.60 2.034056125e+04 1.62 1.711260512e+04 1.64 1.442714623e+04 1.66 1.218797876e+04 1.68 1.031685016e+04 1.70 8.749937765e+03 1.72 7.435055444e+03 1.74 6.329441181e+03 1.76 5.397923597e+03 1.78 4.611568220e+03 1.80 3.946490044e+03 1.82 3.382939599e+03 1.84 2.904569179e+03 1.86 2.497784332e+03 1.88 2.151247687e+03 1.90 1.855534573e+03 1.92 1.602770902e+03 1.94 1.386365924e+03 1.96 1.200793471e+03 1.98 1.041419703e+03 2.00 9.043358762e+02 2.02 7.862404491e+02 2.04 6.843539178e+02 2.06 5.963255762e+02 2.08 5.201635459e+02 2.10 4.541786093e+02 2.12 3.969342491e+02 2.14 3.472068142e+02 2.16 3.039581440e+02 2.18 2.662956851e+02 2.20 2.334574131e+02 2.22 2.047919063e+02 2.24 1.797403257e+02 2.26 1.578230839e+02 2.28 1.386276771e+02 2.30 1.217989082e+02 2.32 1.070305131e+02 2.34 9.405813540e+01 2.36 8.265313678e+01 2.38 7.261794980e+01 2.40 6.378385284e+01 2.42 5.599794846e+01 2.44 4.913091467e+01 2.46 4.307064844e+01 2.48 3.771922261e+01 2.50 3.299126832e+01 2.52 2.881218706e+01 2.54 2.511671839e+01 2.56 2.184785687e+01 2.58 1.895570111e+01 2.60 1.639642038e+01 2.62 1.413142801e+01 2.64 1.212703388e+01 2.66 1.035349501e+01 2.68 8.784609969e+00 2.70 7.397334683e+00 2.72 6.171712096e+00 2.74 5.089052923e+00 2.76 4.133642287e+00 2.78 3.291410613e+00 2.80 2.549898074e+00 2.82 1.898058762e+00 2.84 1.326089538e+00 2.86 8.252804640e-01 2.88 3.878840649e-01 2.90 7.001041434e-03 2.92 -3.235196238e-01 2.94 -6.091679704e-01 2.96 -8.548164269e-01 2.98 -1.064880709e+00 3.00 -1.243302156e+00 3.02 -1.393597759e+00 3.04 -1.518920436e+00 3.06 -1.622095863e+00 3.08 -1.705663082e+00 3.10 -1.771898152e+00 3.12 -1.822842090e+00 3.14 -1.860386873e+00 3.16 -1.886092096e+00 3.18 -1.901426452e+00 3.20 -1.907705654e+00 3.22 -1.906103654e+00 3.24 -1.897599489e+00 3.26 -1.883167431e+00 3.28 -1.863676487e+00 3.30 -1.839852851e+00 3.32 -1.812338986e+00 3.34 -1.781720465e+00 3.36 -1.748484486e+00 3.38 -1.713067005e+00 3.40 -1.675854711e+00 3.42 -1.637186624e+00 3.44 -1.597359664e+00 3.46 -1.556633711e+00 3.48 -1.515236162e+00 3.50 -1.473366024e+00 3.52 -1.431197562e+00 3.54 -1.388883525e+00 3.56 -1.346557976e+00 3.58 -1.304338767e+00 3.60 -1.262329671e+00 3.62 -1.220622213e+00 3.64 -1.179297237e+00 3.66 -1.138426226e+00 3.68 -1.098074237e+00 3.70 -1.058465807e+00 3.72 -1.019443513e+00 3.74 -9.810574974e-01 3.76 -9.433511021e-01 3.78 -9.063620270e-01 3.80 -8.701228105e-01 3.82 -8.346592852e-01 3.84 -8.000701282e-01 3.86 -7.662907899e-01 3.88 -7.333300605e-01 3.90 -7.012041749e-01 3.92 -6.699255036e-01 3.94 -6.395029368e-01 3.96 -6.099422405e-01 3.98 -5.812463870e-01 4.00 -5.534158603e-01 4.02 -5.264489390e-01 4.04 -5.003419564e-01 4.06 -4.750895395e-01 4.08 -4.506848270e-01 4.10 -4.271196671e-01 4.12 -4.043847953e-01 4.14 -3.824699935e-01 4.16 -3.613642303e-01 4.18 -3.410557824e-01 4.20 -3.215323405e-01 4.22 -3.027810966e-01 4.24 -2.847888179e-01 4.26 -2.675389832e-01 4.28 -2.510208011e-01 4.30 -2.352203565e-01 4.32 -2.201226421e-01 4.34 -2.057133033e-01 4.36 -1.919774100e-01 4.38 -1.788996987e-01 4.40 -1.664646673e-01 4.42 -1.546565688e-01 4.44 -1.434594036e-01 4.46 -1.328569130e-01 4.48 -1.228325739e-01 4.50 -1.133695967e-01 4.52 -1.044509266e-01 4.54 -9.605925015e-02 4.56 -8.817700640e-02 4.58 -8.078640410e-02 4.60 -7.386944460e-02 4.62 -6.740795058e-02 4.64 -6.138360050e-02 4.66 -5.577780275e-02 4.68 -5.057089848e-02 4.70 -4.574591740e-02 4.72 -4.128438580e-02 4.74 -3.716792661e-02 4.76 -3.337831562e-02 4.78 -2.989753850e-02 4.80 -2.670784758e-02 4.82 -2.379181760e-02 4.84 -2.113239947e-02 4.86 -1.871297130e-02 4.88 -1.651738593e-02 4.90 -1.453001431e-02 4.92 -1.273578435e-02 4.94 -1.112021453e-02 4.96 -9.669442323e-03 4.98 -8.370246898e-03 5.00 -7.210066307e-03 5.02 -6.177008973e-03 5.04 -5.259859722e-03 5.06 -4.448080517e-03 5.08 -3.731806204e-03 5.10 -3.101835604e-03 5.12 -2.549618377e-03 5.14 -2.067238080e-03 5.16 -1.647391909e-03 5.18 -1.283367594e-03 5.20 -9.690179482e-04 5.22 -7.640656830e-04 5.24 -6.083990686e-04 5.26 -4.754152772e-04 5.28 -3.623527702e-04 5.30 -2.667201262e-04 5.32 -1.862792331e-04 5.34 -1.190280443e-04 5.36 -6.318319376e-05 5.38 -1.716272288e-05 5.40 2.043085956e-05 5.42 2.860766115e-05 5.44 2.696812005e-05 5.46 2.540553893e-05 5.48 2.391726835e-05 5.50 2.250071395e-05 5.52 2.115333465e-05 5.54 1.987264121e-05 5.56 1.865619504e-05 5.58 1.750160736e-05 5.60 1.640653851e-05 5.62 1.536869753e-05 5.64 1.438584197e-05 5.66 1.345577774e-05 5.68 1.257635920e-05 5.70 1.174548929e-05 5.72 1.096111980e-05 5.74 1.022125165e-05 5.76 9.523935225e-06 5.78 8.867270751e-06 5.80 8.249408640e-06 5.82 7.668549847e-06 5.84 7.122946185e-06 5.86 6.610900601e-06 5.88 6.130767401e-06 5.90 5.680952413e-06 5.92 5.259913074e-06 5.94 4.866158445e-06 5.96 4.498249143e-06 5.98 4.154797184e-06 6.00 3.834465740e-06