# 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 = ClF # 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 nan nan nan nan 0.86 nan nan nan nan nan nan nan nan 0.88 nan nan nan nan nan nan nan nan 0.90 nan nan nan nan nan nan nan nan 0.92 nan nan nan nan 4.402106903e+02 nan nan nan 0.94 nan nan nan nan 4.081289742e+02 nan nan nan 0.96 nan nan nan nan 3.788086923e+02 3.788086923e+02 nan nan 0.98 nan nan nan nan 3.519624247e+02 3.519624247e+02 nan nan 1.00 nan nan nan nan 3.273317670e+02 3.273317670e+02 nan nan 1.02 nan nan nan nan 3.046953151e+02 3.046953151e+02 nan nan 1.04 nan nan nan nan 2.838493436e+02 2.838493436e+02 nan nan 1.06 nan nan nan nan 2.646286762e+02 2.646286762e+02 nan nan 1.08 nan nan nan nan 2.468936411e+02 2.468936411e+02 nan nan 1.10 3.830269168e+02 3.830269168e+02 nan nan 2.305173968e+02 2.305173968e+02 nan nan 1.12 3.588157553e+02 3.588157553e+02 nan nan 2.153781126e+02 2.153781126e+02 nan nan 1.14 3.363825922e+02 3.363825922e+02 nan nan 2.013744782e+02 2.013744782e+02 nan nan 1.16 3.155762193e+02 3.155762193e+02 nan nan 1.884143728e+02 1.884143728e+02 nan nan 1.18 2.962467908e+02 2.962467908e+02 nan nan 1.764075993e+02 1.764075993e+02 nan nan 1.20 2.782739738e+02 2.782739738e+02 nan nan 1.652751946e+02 1.652751946e+02 nan nan 1.22 2.615424494e+02 2.615424494e+02 nan 3.593373322e+02 1.549386733e+02 1.549386733e+02 3.827225734e+02 3.827225734e+02 1.24 2.459535282e+02 2.459535282e+02 3.385891977e+02 3.385891977e+02 1.453343181e+02 1.453343181e+02 3.607698006e+02 3.607698006e+02 1.26 2.314116338e+02 2.314116338e+02 3.192014074e+02 3.192014074e+02 1.364014147e+02 1.364014147e+02 3.402769675e+02 3.402769675e+02 1.28 2.178255252e+02 2.178255252e+02 3.010627018e+02 3.010627018e+02 1.280781522e+02 1.280781522e+02 3.211240598e+02 3.211240598e+02 1.30 2.051156240e+02 2.051156240e+02 2.840880720e+02 2.840880720e+02 1.203176019e+02 1.203176019e+02 3.032096931e+02 3.032096931e+02 1.32 1.932183472e+02 1.932183472e+02 2.681855156e+02 2.681855156e+02 1.130724403e+02 1.130724403e+02 2.864373165e+02 2.864373165e+02 1.34 1.820737253e+02 1.820737253e+02 2.532746381e+02 2.532746381e+02 1.062984716e+02 1.062984716e+02 2.707189283e+02 2.707189283e+02 1.36 1.716222790e+02 1.716222790e+02 2.392807680e+02 2.392807680e+02 9.995483903e+01 9.995483903e+01 2.559760869e+02 2.559760869e+02 1.38 1.618176866e+02 1.618176866e+02 2.261461731e+02 2.261461731e+02 9.401559567e+01 9.401559567e+01 2.421346444e+02 2.421346444e+02 1.40 1.526183952e+02 1.526183952e+02 2.138051977e+02 2.138051977e+02 8.845057600e+01 8.845057600e+01 2.291265540e+02 2.291265540e+02 1.42 1.439882472e+02 1.439882472e+02 2.022114367e+02 2.022114367e+02 8.323520197e+01 8.323520197e+01 2.168914046e+02 2.168914046e+02 1.44 1.358937610e+02 1.358937610e+02 1.913092229e+02 1.913092229e+02 7.834528757e+01 7.834528757e+01 2.053758593e+02 2.053758593e+02 1.46 1.282993188e+02 1.282993188e+02 1.810656004e+02 1.810656004e+02 7.376807411e+01 7.376807411e+01 1.945351989e+02 1.945351989e+02 1.48 1.211741349e+02 1.211741349e+02 1.714371663e+02 1.714371663e+02 6.948356341e+01 6.948356341e+01 1.843201659e+02 1.843201659e+02 1.50 1.144873688e+02 1.144873688e+02 1.623823125e+02 1.623823125e+02 6.547265065e+01 6.547265065e+01 1.746931644e+02 1.746931644e+02 1.52 1.082082002e+02 1.082082002e+02 1.538612586e+02 1.538612586e+02 6.171645614e+01 6.171645614e+01 1.656115121e+02 1.656115121e+02 1.54 1.023016769e+02 1.023016769e+02 1.458275687e+02 1.458275687e+02 5.819036538e+01 5.819036538e+01 1.570452161e+02 1.570452161e+02 1.56 9.674344490e+01 9.674344490e+01 1.382586134e+02 1.382586134e+02 5.488671638e+01 5.488671638e+01 1.489601158e+02 1.489601158e+02 1.58 9.151104031e+01 9.151104031e+01 1.311201782e+02 1.311201782e+02 5.178849423e+01 5.178849423e+01 1.413258120e+02 1.413258120e+02 1.60 8.658178847e+01 8.658178847e+01 1.243788934e+02 1.243788934e+02 4.887923043e+01 4.887923043e+01 1.341154551e+02 1.341154551e+02 1.62 8.193252881e+01 8.193252881e+01 1.180088281e+02 1.180088281e+02 4.614429970e+01 4.614429970e+01 1.273029547e+02 1.273029547e+02 1.64 7.754611297e+01 7.754611297e+01 1.119832132e+02 1.119832132e+02 4.357081630e+01 4.357081630e+01 1.208632228e+02 1.208632228e+02 1.66 7.340581607e+01 7.340581607e+01 1.062769242e+02 1.062769242e+02 4.114601954e+01 4.114601954e+01 1.147710335e+02 1.147710335e+02 1.68 6.949693802e+01 6.949693802e+01 1.008679973e+02 1.008679973e+02 3.886030698e+01 3.886030698e+01 1.090043541e+02 1.090043541e+02 1.70 6.580522271e+01 6.580522271e+01 9.574199167e+01 9.574199167e+01 3.670692290e+01 3.670692290e+01 1.035418991e+02 1.035418991e+02 1.72 6.231715798e+01 6.231715798e+01 9.088121076e+01 9.088121076e+01 3.467743395e+01 3.467743395e+01 9.836880981e+01 9.836880981e+01 1.74 5.901972036e+01 5.901972036e+01 8.626928419e+01 8.626928419e+01 3.276411122e+01 3.276411122e+01 9.346696680e+01 9.346696680e+01 1.76 5.589695181e+01 5.589695181e+01 8.189416464e+01 8.189416464e+01 3.095985996e+01 3.095985996e+01 8.882165790e+01 8.882165790e+01 1.78 5.293874881e+01 5.293874881e+01 7.774401390e+01 7.774401390e+01 2.925810654e+01 2.925810654e+01 8.441750779e+01 8.441750779e+01 1.80 5.013839913e+01 5.013839913e+01 7.380674294e+01 7.380674294e+01 2.765260813e+01 2.765260813e+01 8.024188331e+01 8.024188331e+01 1.82 4.748438772e+01 4.748438772e+01 7.006968084e+01 7.006968084e+01 2.613597897e+01 2.613597897e+01 7.628152861e+01 7.628152861e+01 1.84 4.496646052e+01 4.496646052e+01 6.652542597e+01 6.652542597e+01 2.470568615e+01 2.470568615e+01 7.252461817e+01 7.252461817e+01 1.86 4.257559723e+01 4.257559723e+01 6.315856349e+01 6.315856349e+01 2.335345700e+01 2.335345700e+01 6.895877564e+01 6.895877564e+01 1.88 4.030395038e+01 4.030395038e+01 5.996771637e+01 5.996771637e+01 2.207868372e+01 2.207868372e+01 6.557568190e+01 6.557568190e+01 1.90 3.814399329e+01 3.814399329e+01 5.694338163e+01 5.694338163e+01 2.087669852e+01 2.087669852e+01 6.236457459e+01 6.236457459e+01 1.92 3.608750267e+01 3.608750267e+01 5.407577093e+01 5.407577093e+01 1.974301535e+01 1.974301535e+01 5.931752544e+01 5.931752544e+01 1.94 3.413418544e+01 3.413418544e+01 5.135933897e+01 5.135933897e+01 1.867342685e+01 1.867342685e+01 5.642435964e+01 5.642435964e+01 1.96 3.227910320e+01 3.227910320e+01 4.878591392e+01 4.878591392e+01 1.766391271e+01 1.766391271e+01 5.367659882e+01 5.367659882e+01 1.98 3.051795298e+01 3.051795298e+01 4.634768924e+01 4.634768924e+01 1.671058231e+01 1.671058231e+01 5.106649887e+01 5.106649887e+01 2.00 2.884690350e+01 2.884690350e+01 4.403711489e+01 4.403711489e+01 1.580965262e+01 1.580965262e+01 4.858585310e+01 4.858585310e+01 2.02 2.726245313e+01 2.726245313e+01 4.184637186e+01 4.184637186e+01 1.495699552e+01 1.495699552e+01 4.622629774e+01 4.622629774e+01 2.04 2.576132178e+01 2.576132178e+01 3.976844913e+01 3.976844913e+01 1.414926916e+01 1.414926916e+01 4.397994015e+01 4.397994015e+01 2.06 2.434037341e+01 2.434037341e+01 3.779694323e+01 3.779694323e+01 1.338375042e+01 1.338375042e+01 4.184091655e+01 4.184091655e+01 2.08 2.299626248e+01 2.299626248e+01 3.592494402e+01 3.592494402e+01 1.265723128e+01 1.265723128e+01 3.980389577e+01 3.980389577e+01 2.10 2.172422203e+01 2.172422203e+01 3.414512694e+01 3.414512694e+01 1.196645681e+01 1.196645681e+01 3.786295199e+01 3.786295199e+01 2.12 2.052187770e+01 2.052187770e+01 3.244963086e+01 3.244963086e+01 1.130805712e+01 1.130805712e+01 3.601214142e+01 3.601214142e+01 2.14 1.938891000e+01 1.938891000e+01 3.083535904e+01 3.083535904e+01 1.068084270e+01 1.068084270e+01 3.424706074e+01 3.424706074e+01 2.16 1.832216880e+01 1.832216880e+01 2.929724204e+01 2.929724204e+01 1.008343852e+01 1.008343852e+01 3.256376078e+01 3.256376078e+01 2.18 1.731829712e+01 1.731829712e+01 2.783018256e+01 2.783018256e+01 9.514219506e+00 9.514219506e+00 3.095831255e+01 3.095831255e+01 2.20 1.637386386e+01 1.637386386e+01 2.642942721e+01 2.642942721e+01 8.971637923e+00 8.971637923e+00 2.942692767e+01 2.942692767e+01 2.22 1.548543962e+01 1.548543962e+01 2.509078642e+01 2.509078642e+01 8.454405225e+00 8.454405225e+00 2.796612171e+01 2.796612171e+01 2.24 1.464957260e+01 1.464957260e+01 2.381060955e+01 2.381060955e+01 7.961439233e+00 7.961439233e+00 2.657253000e+01 2.657253000e+01 2.26 1.386278378e+01 1.386278378e+01 2.258575020e+01 2.258575020e+01 7.491814896e+00 7.491814896e+00 2.524276805e+01 2.524276805e+01 2.28 1.312158094e+01 1.312158094e+01 2.141352248e+01 2.141352248e+01 7.044720806e+00 7.044720806e+00 2.397441173e+01 2.397441173e+01 2.30 1.242248920e+01 1.242248920e+01 2.029164929e+01 2.029164929e+01 6.619422721e+00 6.619422721e+00 2.276533487e+01 2.276533487e+01 2.32 1.176209403e+01 1.176209403e+01 1.921820460e+01 1.921820460e+01 6.215234431e+00 6.215234431e+00 2.161140788e+01 2.161140788e+01 2.34 1.113634418e+01 1.113634418e+01 1.818953746e+01 1.818953746e+01 5.830000388e+00 5.830000388e+00 2.051162648e+01 2.051162648e+01 2.36 1.054303461e+01 1.054303461e+01 1.720654308e+01 1.720654308e+01 5.464940394e+00 5.464940394e+00 1.946349864e+01 1.946349864e+01 2.38 9.979273754e+00 9.979273754e+00 1.626833404e+01 1.626833404e+01 5.119474518e+00 5.119474518e+00 1.846441941e+01 1.846441941e+01 2.40 9.442320345e+00 9.442320345e+00 1.537358456e+01 1.537358456e+01 4.792806414e+00 4.792806414e+00 1.751190868e+01 1.751190868e+01 2.42 8.929740681e+00 8.929740681e+00 1.452108462e+01 1.452108462e+01 4.484172727e+00 4.484172727e+00 1.660234111e+01 1.660234111e+01 2.44 8.439422729e+00 8.439422729e+00 1.370968811e+01 1.370968811e+01 4.192834444e+00 4.192834444e+00 1.573464213e+01 1.573464213e+01 2.46 7.969297899e+00 7.969297899e+00 1.293827144e+01 1.293827144e+01 3.918071274e+00 3.918071274e+00 1.490639663e+01 1.490639663e+01 2.48 7.517797164e+00 7.517797164e+00 1.220570264e+01 1.220570264e+01 3.659178409e+00 3.659178409e+00 1.411669451e+01 1.411669451e+01 2.50 7.084305395e+00 7.084305395e+00 1.151069267e+01 1.151069267e+01 3.415401211e+00 3.415401211e+00 1.336373853e+01 1.336373853e+01 2.52 6.667844001e+00 6.667844001e+00 1.085019905e+01 1.085019905e+01 3.185142937e+00 3.185142937e+00 1.264573103e+01 1.264573103e+01 2.54 6.267668243e+00 6.267668243e+00 1.022560206e+01 1.022560206e+01 2.969055825e+00 2.969055825e+00 1.196105791e+01 1.196105791e+01 2.56 5.883225433e+00 5.883225433e+00 9.634144562e+00 9.634144562e+00 2.766398536e+00 2.766398536e+00 1.130826808e+01 1.130826808e+01 2.58 5.514112439e+00 5.514112439e+00 9.075759430e+00 9.075759430e+00 2.576460672e+00 2.576460672e+00 1.068605111e+01 1.068605111e+01 2.60 5.160034797e+00 5.160034797e+00 8.549187510e+00 8.549187510e+00 2.398558361e+00 2.398558361e+00 1.009308557e+01 1.009308557e+01 2.62 4.820769215e+00 4.820769215e+00 8.052626314e+00 8.052626314e+00 2.231869899e+00 2.231869899e+00 9.528331949e+00 9.528331949e+00 2.64 4.496130778e+00 4.496130778e+00 7.584638010e+00 7.584638010e+00 2.075941311e+00 2.075941311e+00 8.990890291e+00 8.990890291e+00 2.66 4.185945623e+00 4.185945623e+00 7.143613668e+00 7.143613668e+00 1.930150778e+00 1.930150778e+00 8.479451557e+00 8.479451557e+00 2.68 3.890029397e+00 3.890029397e+00 6.727936431e+00 6.727936431e+00 1.793870169e+00 1.793870169e+00 7.993300739e+00 7.993300739e+00 2.70 3.606799847e+00 3.606799847e+00 6.336003954e+00 6.336003954e+00 1.666484039e+00 1.666484039e+00 7.531716363e+00 7.531716363e+00 2.72 3.337710913e+00 3.337710913e+00 5.966233468e+00 5.966233468e+00 1.547389559e+00 1.547389559e+00 7.093732889e+00 7.093732889e+00 2.74 3.082502682e+00 3.082502682e+00 5.617069687e+00 5.617069687e+00 1.435997819e+00 1.435997819e+00 6.678034754e+00 6.678034754e+00 2.76 2.840739879e+00 2.840739879e+00 5.286995067e+00 5.286995067e+00 1.331736342e+00 1.331736342e+00 6.283822019e+00 6.283822019e+00 2.78 2.611968700e+00 2.611968700e+00 4.974541772e+00 4.974541772e+00 1.234052559e+00 1.234052559e+00 5.910501592e+00 5.910501592e+00 2.80 2.395715918e+00 2.395715918e+00 4.678304553e+00 4.678304553e+00 1.142417929e+00 1.142417929e+00 5.557064403e+00 5.557064403e+00 2.82 2.190693836e+00 2.190693836e+00 4.396953696e+00 4.396953696e+00 1.056332341e+00 1.056332341e+00 5.222507313e+00 5.222507313e+00 2.84 1.996281245e+00 1.996281245e+00 4.129247179e+00 4.129247179e+00 9.753284075e-01 9.753284075e-01 4.905606403e+00 4.905606403e+00 2.86 1.813374515e+00 1.813374515e+00 3.873756599e+00 3.873756599e+00 8.986906850e-01 8.986906850e-01 4.605433749e+00 4.605433749e+00 2.88 1.641329701e+00 1.641329701e+00 3.629747569e+00 3.629747569e+00 8.263308506e-01 8.263308506e-01 4.321325860e+00 4.321325860e+00 2.90 1.479526557e+00 1.479526557e+00 3.396363144e+00 3.396363144e+00 7.579677038e-01 7.579677038e-01 4.052280347e+00 4.052280347e+00 2.92 1.327369526e+00 1.327369526e+00 3.172770451e+00 3.172770451e+00 6.932723131e-01 6.932723131e-01 3.796765894e+00 3.796765894e+00 2.94 1.184288611e+00 1.184288611e+00 2.958255809e+00 2.958255809e+00 6.319636424e-01 6.319636424e-01 3.554596173e+00 3.554596173e+00 2.96 1.049740061e+00 1.049740061e+00 2.752220094e+00 2.752220094e+00 5.738063398e-01 5.738063398e-01 3.324979857e+00 3.324979857e+00 2.98 9.232068505e-01 9.232068505e-01 2.554171366e+00 2.554171366e+00 5.186075297e-01 5.186075297e-01 3.107068967e+00 3.107068967e+00 3.00 8.041989400e-01 8.041989400e-01 2.363715195e+00 2.363715195e+00 4.662127684e-01 4.662127684e-01 2.900071812e+00 2.900071812e+00 3.02 6.921300813e-01 6.921300813e-01 2.180378868e+00 2.180378868e+00 4.165013490e-01 4.165013490e-01 2.703088715e+00 2.703088715e+00 3.04 5.866871585e-01 5.866871585e-01 2.004091339e+00 2.004091339e+00 3.693811540e-01 3.693811540e-01 2.515603938e+00 2.515603938e+00 3.06 4.874934048e-01 4.874934048e-01 1.834721250e+00 1.834721250e+00 3.247832563e-01 3.247832563e-01 2.337035630e+00 2.337035630e+00 3.08 3.941586794e-01 3.941586794e-01 1.672131126e+00 1.672131126e+00 2.826564591e-01 2.826564591e-01 2.166801418e+00 2.166801418e+00 3.10 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