# 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 = FLi # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan 0.84 nan nan nan nan 1.506123386e+05 1.506123386e+05 nan nan 0.86 nan nan nan nan 1.096335279e+05 1.096335279e+05 nan nan 0.88 nan nan nan nan 8.038059688e+04 8.038059688e+04 nan nan 0.90 nan nan nan nan 5.933838472e+04 5.933838472e+04 nan nan 0.92 nan nan nan nan 4.409182098e+04 4.409182098e+04 nan nan 0.94 nan nan nan nan 3.296760779e+04 3.296760779e+04 nan nan 0.96 3.698384198e+04 3.698384198e+04 nan nan 2.479695562e+04 2.479695562e+04 nan nan 0.98 2.796207873e+04 2.796207873e+04 nan nan 1.875754721e+04 1.875754721e+04 nan nan 1.00 2.125602764e+04 2.125602764e+04 nan nan 1.426615978e+04 1.426615978e+04 nan nan 1.02 1.624152339e+04 1.624152339e+04 nan nan 1.090652345e+04 1.090652345e+04 nan nan 1.04 1.247108429e+04 1.247108429e+04 nan nan 8.379317548e+03 8.379317548e+03 nan nan 1.06 9.621046550e+03 9.621046550e+03 nan nan 6.468019623e+03 6.468019623e+03 nan nan 1.08 7.455818117e+03 7.455818117e+03 9.826467056e+03 9.826467056e+03 5.015180763e+03 5.015180763e+03 9.785515456e+03 9.785515456e+03 1.10 5.802624117e+03 5.802624117e+03 7.641396303e+03 7.641396303e+03 3.905277596e+03 3.905277596e+03 7.607264754e+03 7.607264754e+03 1.12 4.534486421e+03 4.534486421e+03 5.966401738e+03 5.966401738e+03 3.053366832e+03 3.053366832e+03 5.937838650e+03 5.937838650e+03 1.14 3.557379920e+03 3.557379920e+03 4.676894764e+03 4.676894764e+03 2.396526948e+03 2.396526948e+03 4.652916747e+03 4.652916747e+03 1.16 2.801219161e+03 2.801219161e+03 3.679684000e+03 3.679684000e+03 1.887846037e+03 1.887846037e+03 3.659587094e+03 3.659587094e+03 1.18 2.213576110e+03 2.213576110e+03 2.905302028e+03 2.905302028e+03 1.492242522e+03 1.492242522e+03 2.888613343e+03 2.888613343e+03 1.20 1.754855599e+03 1.754855599e+03 2.301671239e+03 2.301671239e+03 1.183349258e+03 1.183349258e+03 2.287812843e+03 2.287812843e+03 1.22 1.395505359e+03 1.395505359e+03 1.829327672e+03 1.829327672e+03 9.412238640e+02 9.412238640e+02 1.817646085e+03 1.817646085e+03 1.24 1.113020612e+03 1.113020612e+03 1.457951148e+03 1.457951148e+03 7.506716006e+02 7.506716006e+02 1.448413237e+03 1.448413237e+03 1.26 8.900971752e+02 8.900971752e+02 1.165170777e+03 1.165170777e+03 6.002036464e+02 6.002036464e+02 1.157541182e+03 1.157541182e+03 1.28 7.136034448e+02 7.136034448e+02 9.336958830e+02 9.336958830e+02 4.809992832e+02 4.809992832e+02 9.275413031e+02 9.275413031e+02 1.30 5.734352891e+02 5.734352891e+02 7.500853135e+02 7.500853135e+02 3.862525727e+02 3.862525727e+02 7.451170040e+02 7.451170040e+02 1.32 4.617411044e+02 4.617411044e+02 6.039451665e+02 6.039451665e+02 3.107050659e+02 3.107050659e+02 5.999383428e+02 5.999383428e+02 1.34 3.723830109e+02 3.723830109e+02 4.871365010e+02 4.871365010e+02 2.502690100e+02 2.502690100e+02 4.841387998e+02 4.841387998e+02 1.36 3.007761002e+02 3.007761002e+02 3.936561825e+02 3.936561825e+02 2.018059297e+02 2.018059297e+02 3.914614166e+02 3.914614166e+02 1.38 2.432397253e+02 2.432397253e+02 3.186445227e+02 3.186445227e+02 1.628415093e+02 1.628415093e+02 3.170856580e+02 3.170856580e+02 1.40 1.968870950e+02 1.968870950e+02 2.582868739e+02 2.582868739e+02 1.314335053e+02 1.314335053e+02 2.572849962e+02 2.572849962e+02 1.42 1.594466625e+02 1.594466625e+02 2.095926696e+02 2.095926696e+02 1.060549835e+02 1.060549835e+02 2.090838639e+02 2.090838639e+02 1.44 1.291293138e+02 1.291293138e+02 1.701950371e+02 1.701950371e+02 8.550416467e+01 8.550416467e+01 1.701355397e+02 1.701355397e+02 1.46 1.045266509e+02 1.045266509e+02 1.382198883e+02 1.382198883e+02 6.882615673e+01 6.882615673e+01 1.385395260e+02 1.385395260e+02 1.48 8.451913717e+01 8.451913717e+01 1.122476663e+02 1.122476663e+02 5.527077530e+01 5.527077530e+01 1.128562356e+02 1.128562356e+02 1.50 6.821687048e+01 6.821687048e+01 9.111130910e+01 9.111130910e+01 4.423575994e+01 4.423575994e+01 9.195844869e+01 9.195844869e+01 1.52 5.489228102e+01 5.489228102e+01 7.387395707e+01 7.387395707e+01 3.523894275e+01 3.523894275e+01 7.492482432e+01 7.492482432e+01 1.54 4.399293965e+01 4.399293965e+01 5.979231808e+01 5.979231808e+01 2.789631489e+01 2.789631489e+01 6.102803781e+01 6.102803781e+01 1.56 3.507426446e+01 3.507426446e+01 4.827021413e+01 4.827021413e+01 2.189870492e+01 2.189870492e+01 4.966989932e+01 4.966989932e+01 1.58 2.776799020e+01 2.776799020e+01 3.882839585e+01 3.882839585e+01 1.699694426e+01 1.699694426e+01 4.035932094e+01 4.035932094e+01 1.60 2.177717885e+01 2.177717885e+01 3.105194815e+01 3.105194815e+01 1.298600179e+01 1.298600179e+01 3.272138499e+01 3.272138499e+01 1.62 1.685946227e+01 1.685946227e+01 2.464204144e+01 2.464204144e+01 9.704348064e+00 9.704348064e+00 2.644756538e+01 2.644756538e+01 1.64 1.281901362e+01 1.281901362e+01 1.938225448e+01 1.938225448e+01 7.024329524e+00 7.024329524e+00 2.127438859e+01 2.127438859e+01 1.66 9.491173621e+00 9.491173621e+00 1.506546172e+01 1.506546172e+01 4.837083971e+00 4.837083971e+00 1.700854248e+01 1.700854248e+01 1.68 6.761233496e+00 6.761233496e+00 1.152185610e+01 1.152185610e+01 3.054610347e+00 3.054610347e+00 1.349315013e+01 1.349315013e+01 1.70 4.524204093e+00 4.524204093e+00 8.614468121e+00 8.614468121e+00 1.605774467e+00 1.605774467e+00 1.059225591e+01 1.059225591e+01 1.72 2.693145278e+00 2.693145278e+00 6.230358813e+00 6.230358813e+00 4.311767636e-01 4.311767636e-01 8.196463888e+00 8.196463888e+00 1.74 1.196922451e+00 1.196922451e+00 4.276397735e+00 4.276397735e+00 -5.179255245e-01 -5.179255245e-01 6.217082375e+00 6.217082375e+00 1.76 -2.292042579e-02 -2.292042579e-02 2.675753513e+00 2.675753513e+00 -1.281590855e+00 -1.281590855e+00 4.576603210e+00 4.576603210e+00 1.78 -1.013644935e+00 -1.013644935e+00 1.367952721e+00 1.367952721e+00 -1.892766527e+00 -1.892766527e+00 3.214671266e+00 3.214671266e+00 1.80 -1.814550190e+00 -1.814550190e+00 3.012400605e-01 3.012400605e-01 -2.378823935e+00 -2.378823935e+00 2.089472848e+00 2.089472848e+00 1.82 -2.462562763e+00 -2.462562763e+00 -5.746089900e-01 -5.746089900e-01 -2.763000362e+00 -2.763000362e+00 1.158849023e+00 1.158849023e+00 1.84 -2.983240906e+00 -2.983240906e+00 -1.292209885e+00 -1.292209885e+00 -3.063242191e+00 -3.063242191e+00 3.892536442e-01 3.892536442e-01 1.86 -3.393588645e+00 -3.393588645e+00 -1.871812899e+00 -1.871812899e+00 -3.294088199e+00 -3.294088199e+00 -2.449647749e-01 -2.449647749e-01 1.88 -3.712078200e+00 -3.712078200e+00 -2.336928810e+00 -2.336928810e+00 -3.467333488e+00 -3.467333488e+00 -7.667628543e-01 -7.667628543e-01 1.90 -3.954458332e+00 -3.954458332e+00 -2.708064005e+00 -2.708064005e+00 -3.593098497e+00 -3.593098497e+00 -1.194943247e+00 -1.194943247e+00 1.92 -4.135220535e+00 -4.135220535e+00 -3.002312262e+00 -3.002312262e+00 -3.679914668e+00 -3.679914668e+00 -1.545376291e+00 -1.545376291e+00 1.94 -4.264238669e+00 -4.264238669e+00 -3.233668019e+00 -3.233668019e+00 -3.734746472e+00 -3.734746472e+00 -1.831366703e+00 -1.831366703e+00 1.96 -4.350264675e+00 -4.350264675e+00 -3.413651319e+00 -3.413651319e+00 -3.763300966e+00 -3.763300966e+00 -2.064207280e+00 -2.064207280e+00 1.98 -4.401144191e+00 -4.401144191e+00 -3.551771289e+00 -3.551771289e+00 -3.770272349e+00 -3.770272349e+00 -2.252658773e+00 -2.252658773e+00 2.00 -4.423434694e+00 -4.423434694e+00 -3.655717843e+00 -3.655717843e+00 -3.759496501e+00 -3.759496501e+00 -2.406238710e+00 -2.406238710e+00 2.02 -4.422876254e+00 -4.422876254e+00 -3.731755455e+00 -3.731755455e+00 -3.734136178e+00 -3.734136178e+00 -2.529846585e+00 -2.529846585e+00 2.04 -4.404081660e+00 -4.404081660e+00 -3.784955727e+00 -3.784955727e+00 -3.696812738e+00 -3.696812738e+00 -2.626568848e+00 -2.626568848e+00 2.06 -4.370397247e+00 -4.370397247e+00 -3.819389463e+00 -3.819389463e+00 -3.649712009e+00 -3.649712009e+00 -2.700733225e+00 -2.700733225e+00 2.08 -4.325032934e+00 -4.325032934e+00 -3.838489963e+00 -3.838489963e+00 -3.594668290e+00 -3.594668290e+00 -2.757161327e+00 -2.757161327e+00 2.10 -4.270621098e+00 -4.270621098e+00 -3.844936071e+00 -3.844936071e+00 -3.533230177e+00 -3.533230177e+00 -2.800211196e+00 -2.800211196e+00 2.12 -4.209315257e+00 -4.209315257e+00 -3.840883991e+00 -3.840883991e+00 -3.466711569e+00 -3.466711569e+00 -2.829279514e+00 -2.829279514e+00 2.14 -4.143219409e+00 -4.143219409e+00 -3.828786919e+00 -3.828786919e+00 -3.396949904e+00 -3.396949904e+00 -2.846278150e+00 -2.846278150e+00 2.16 -4.073623547e+00 -4.073623547e+00 -3.810233178e+00 -3.810233178e+00 -3.324740060e+00 -3.324740060e+00 -2.853158592e+00 -2.853158592e+00 2.18 -4.001164974e+00 -4.001164974e+00 -3.787598439e+00 -3.787598439e+00 -3.250256616e+00 -3.250256616e+00 -2.851544844e+00 -2.851544844e+00 2.20 -3.926757845e+00 -3.926757845e+00 -3.758955730e+00 -3.758955730e+00 -3.173904526e+00 -3.173904526e+00 -2.842778829e+00 -2.842778829e+00 2.22 -3.851098674e+00 -3.851098674e+00 -3.724780326e+00 -3.724780326e+00 -3.096307212e+00 -3.096307212e+00 -2.828021114e+00 -2.828021114e+00 2.24 -3.774697244e+00 -3.774697244e+00 -3.685912686e+00 -3.685912686e+00 -3.018032683e+00 -3.018032683e+00 -2.808386232e+00 -2.808386232e+00 2.26 -3.697937284e+00 -3.697937284e+00 -3.643043410e+00 -3.643043410e+00 -2.939541032e+00 -2.939541032e+00 -2.784959158e+00 -2.784959158e+00 2.28 -3.621107167e+00 -3.621107167e+00 -3.596745767e+00 -3.596745767e+00 -2.861199050e+00 -2.861199050e+00 -2.757775626e+00 -2.757775626e+00 2.30 -3.544400595e+00 -3.544400595e+00 -3.547501486e+00 -3.547501486e+00 -2.783293276e+00 -2.783293276e+00 -2.727212510e+00 -2.727212510e+00 2.32 -3.467955365e+00 -3.467955365e+00 -3.495720936e+00 -3.495720936e+00 -2.706041752e+00 -2.706041752e+00 -2.693815606e+00 -2.693815606e+00 2.34 -3.391871937e+00 -3.391871937e+00 -3.442277875e+00 -3.442277875e+00 -2.629604658e+00 -2.629604658e+00 -2.658041056e+00 -2.658041056e+00 2.36 -3.316227866e+00 -3.316227866e+00 -3.387865154e+00 -3.387865154e+00 -2.554239717e+00 -2.554239717e+00 -2.620379568e+00 -2.620379568e+00 2.38 -3.241088455e+00 -3.241088455e+00 -3.331762733e+00 -3.331762733e+00 -2.479969143e+00 -2.479969143e+00 -2.581588598e+00 -2.581588598e+00 2.40 -3.166514067e+00 -3.166514067e+00 -3.273907966e+00 -3.273907966e+00 -2.406679914e+00 -2.406679914e+00 -2.541369668e+00 -2.541369668e+00 2.42 -3.092564609e+00 -3.092564609e+00 -3.214621553e+00 -3.214621553e+00 -2.334398977e+00 -2.334398977e+00 -2.499891055e+00 -2.499891055e+00 2.44 -3.019841157e+00 -3.019841157e+00 -3.154182001e+00 -3.154182001e+00 -2.263132638e+00 -2.263132638e+00 -2.457636528e+00 -2.457636528e+00 2.46 -2.948429903e+00 -2.948429903e+00 -3.092831911e+00 -3.092831911e+00 -2.192872083e+00 -2.192872083e+00 -2.414722215e+00 -2.414722215e+00 2.48 -2.878419913e+00 -2.878419913e+00 -3.030783024e+00 -3.030783024e+00 -2.123598089e+00 -2.123598089e+00 -2.371102182e+00 -2.371102182e+00 2.50 -2.809085514e+00 -2.809085514e+00 -2.968215044e+00 -2.968215044e+00 -2.055283665e+00 -2.055283665e+00 -2.326972870e+00 -2.326972870e+00 2.52 -2.740267097e+00 -2.740267097e+00 -2.905283902e+00 -2.905283902e+00 -1.987898562e+00 -1.987898562e+00 -2.282815607e+00 -2.282815607e+00 2.54 -2.672123642e+00 -2.672123642e+00 -2.842144679e+00 -2.842144679e+00 -1.921416958e+00 -1.921416958e+00 -2.238670375e+00 -2.238670375e+00 2.56 -2.604783074e+00 -2.604783074e+00 -2.778918217e+00 -2.778918217e+00 -1.855810638e+00 -1.855810638e+00 -2.194606006e+00 -2.194606006e+00 2.58 -2.538348834e+00 -2.538348834e+00 -2.715708790e+00 -2.715708790e+00 -1.791054528e+00 -1.791054528e+00 -2.150420140e+00 -2.150420140e+00 2.60 -2.472919474e+00 -2.472919474e+00 -2.652605893e+00 -2.652605893e+00 -1.727127905e+00 -1.727127905e+00 -2.106353124e+00 -2.106353124e+00 2.62 -2.408682958e+00 -2.408682958e+00 -2.589851197e+00 -2.589851197e+00 -1.664180493e+00 -1.664180493e+00 -2.062560036e+00 -2.062560036e+00 2.64 -2.345498310e+00 -2.345498310e+00 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-2.100115863e+00 -2.100115863e+00 -1.189547384e+00 -1.189547384e+00 -1.720060737e+00 -1.720060737e+00 2.80 -1.878537256e+00 -1.878537256e+00 -2.041008505e+00 -2.041008505e+00 -1.134095954e+00 -1.134095954e+00 -1.678851742e+00 -1.678851742e+00 2.82 -1.824637195e+00 -1.824637195e+00 -1.982520162e+00 -1.982520162e+00 -1.079645264e+00 -1.079645264e+00 -1.638099702e+00 -1.638099702e+00 2.84 -1.771601761e+00 -1.771601761e+00 -1.924844920e+00 -1.924844920e+00 -1.026269019e+00 -1.026269019e+00 -1.597829746e+00 -1.597829746e+00 2.86 -1.719387512e+00 -1.719387512e+00 -1.868358897e+00 -1.868358897e+00 -9.740696648e-01 -9.740696648e-01 -1.558065862e+00 -1.558065862e+00 2.88 -1.667951542e+00 -1.667951542e+00 -1.812615897e+00 -1.812615897e+00 -9.230330204e-01 -9.230330204e-01 -1.518836011e+00 -1.518836011e+00 2.90 -1.617250818e+00 -1.617250818e+00 -1.757620534e+00 -1.757620534e+00 -8.732125116e-01 -8.732125116e-01 -1.480194412e+00 -1.480194412e+00 2.92 -1.567252312e+00 -1.567252312e+00 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