# 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 = KNa # 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 nan nan nan nan 0.94 nan nan nan nan nan nan nan nan 0.96 nan nan nan nan 7.247101844e+02 nan nan nan 0.98 nan nan nan nan nan 6.724805163e+02 nan nan 1.00 nan nan nan nan 6.246167658e+02 6.246167658e+02 nan nan 1.02 nan nan nan nan 5.806909546e+02 5.806909546e+02 nan nan 1.04 nan nan nan nan 5.403201939e+02 5.403201939e+02 nan nan 1.06 nan nan nan nan 5.031732282e+02 5.031732282e+02 nan nan 1.08 nan nan nan nan 4.689504462e+02 4.689504462e+02 nan nan 1.10 nan nan nan nan 4.373848478e+02 4.373848478e+02 nan nan 1.12 6.828030579e+02 6.828030579e+02 nan nan 4.082373615e+02 4.082373615e+02 nan nan 1.14 6.392491025e+02 6.392491025e+02 nan nan 3.812967431e+02 3.812967431e+02 nan nan 1.16 5.988569088e+02 5.988569088e+02 nan nan 3.563720739e+02 3.563720739e+02 nan nan 1.18 5.613643030e+02 5.613643030e+02 nan nan 3.332914746e+02 3.332914746e+02 nan nan 1.20 5.265268936e+02 5.265268936e+02 nan nan 3.118967051e+02 3.118967051e+02 nan nan 1.22 4.941298350e+02 4.941298350e+02 nan nan 2.920469491e+02 2.920469491e+02 nan nan 1.24 4.639739142e+02 4.639739142e+02 nan nan 2.736151370e+02 2.736151370e+02 nan nan 1.26 4.358771511e+02 4.358771511e+02 6.045686842e+02 nan 2.564840751e+02 2.564840751e+02 nan nan 1.28 4.096738068e+02 4.096738068e+02 5.694298293e+02 5.694298293e+02 2.405484971e+02 2.405484971e+02 6.086789860e+02 6.086789860e+02 1.30 3.852190499e+02 3.852190499e+02 5.365833482e+02 5.365833482e+02 2.257108785e+02 2.257108785e+02 5.739047336e+02 5.739047336e+02 1.32 3.623767071e+02 3.623767071e+02 5.058577097e+02 5.058577097e+02 2.118850406e+02 2.118850406e+02 5.413695015e+02 5.413695015e+02 1.34 3.410255582e+02 3.410255582e+02 4.770932716e+02 4.770932716e+02 1.989919393e+02 1.989919393e+02 5.109061301e+02 5.109061301e+02 1.36 3.210531764e+02 3.210531764e+02 4.501441327e+02 4.501441327e+02 1.869599158e+02 1.869599158e+02 4.823608296e+02 4.823608296e+02 1.38 3.023579039e+02 3.023579039e+02 4.248783111e+02 4.248783111e+02 1.757233985e+02 1.757233985e+02 4.555934270e+02 4.555934270e+02 1.40 2.848461299e+02 2.848461299e+02 4.011783730e+02 4.011783730e+02 1.652244308e+02 1.652244308e+02 4.304767093e+02 4.304767093e+02 1.42 2.684360987e+02 2.684360987e+02 3.789325041e+02 3.789325041e+02 1.554087926e+02 1.554087926e+02 4.068929647e+02 4.068929647e+02 1.44 2.530503108e+02 2.530503108e+02 3.580392953e+02 3.580392953e+02 1.462269083e+02 1.462269083e+02 3.847344570e+02 3.847344570e+02 1.46 2.386166852e+02 2.386166852e+02 3.384052078e+02 3.384052078e+02 1.376332080e+02 1.376332080e+02 3.639024953e+02 3.639024953e+02 1.48 2.250704835e+02 2.250704835e+02 3.199461206e+02 3.199461206e+02 1.295878015e+02 1.295878015e+02 3.443057380e+02 3.443057380e+02 1.50 2.123511377e+02 2.123511377e+02 3.025811320e+02 3.025811320e+02 1.220520357e+02 1.220520357e+02 3.258595101e+02 3.258595101e+02 1.52 2.004042836e+02 2.004042836e+02 2.862380199e+02 2.862380199e+02 1.149902361e+02 1.149902361e+02 3.084865093e+02 3.084865093e+02 1.54 1.891777069e+02 1.891777069e+02 2.708468894e+02 2.708468894e+02 1.083693117e+02 1.083693117e+02 2.921154795e+02 2.921154795e+02 1.56 1.786234576e+02 1.786234576e+02 2.563479899e+02 2.563479899e+02 1.021607221e+02 1.021607221e+02 2.766823356e+02 2.766823356e+02 1.58 1.686970122e+02 1.686970122e+02 2.426829422e+02 2.426829422e+02 9.633629109e+01 9.633629109e+01 2.621256677e+02 2.621256677e+02 1.60 1.593569636e+02 1.593569636e+02 2.297973589e+02 2.297973589e+02 9.086956378e+01 9.086956378e+01 2.483897029e+02 2.483897029e+02 1.62 1.505650302e+02 1.505650302e+02 2.176405154e+02 2.176405154e+02 8.573601938e+01 8.573601938e+01 2.354220669e+02 2.354220669e+02 1.64 1.422849277e+02 1.422849277e+02 2.061648640e+02 2.061648640e+02 8.091239561e+01 8.091239561e+01 2.231744212e+02 2.231744212e+02 1.66 1.344818303e+02 1.344818303e+02 1.953258724e+02 1.953258724e+02 7.637729661e+01 7.637729661e+01 2.116031188e+02 2.116031188e+02 1.68 1.271267447e+02 1.271267447e+02 1.850868383e+02 1.850868383e+02 7.211336571e+01 7.211336571e+01 2.006663024e+02 2.006663024e+02 1.70 1.201916351e+02 1.201916351e+02 1.754097050e+02 1.754097050e+02 6.810236443e+01 6.810236443e+01 1.903252004e+02 1.903252004e+02 1.72 1.136496545e+02 1.136496545e+02 1.662601983e+02 1.662601983e+02 6.432752138e+01 6.432752138e+01 1.805445449e+02 1.805445449e+02 1.74 1.074752026e+02 1.074752026e+02 1.576069560e+02 1.576069560e+02 6.077338839e+01 6.077338839e+01 1.712910112e+02 1.712910112e+02 1.76 1.016459083e+02 1.016459083e+02 1.494202973e+02 1.494202973e+02 5.742570864e+01 5.742570864e+01 1.625334725e+02 1.625334725e+02 1.78 9.614055904e+01 9.614055904e+01 1.416723138e+02 1.416723138e+02 5.427087671e+01 5.427087671e+01 1.542425435e+02 1.542425435e+02 1.80 9.093931370e+01 9.093931370e+01 1.343370952e+02 1.343370952e+02 5.129667342e+01 5.129667342e+01 1.463909437e+02 1.463909437e+02 1.82 8.602363082e+01 8.602363082e+01 1.273920485e+02 1.273920485e+02 4.849245811e+01 4.849245811e+01 1.389529517e+02 1.389529517e+02 1.84 8.137627914e+01 8.137627914e+01 1.208150674e+02 1.208150674e+02 4.584767657e+01 4.584767657e+01 1.319053048e+02 1.319053048e+02 1.86 7.698126006e+01 7.698126006e+01 1.145848176e+02 1.145848176e+02 4.335239998e+01 4.335239998e+01 1.252264906e+02 1.252264906e+02 1.88 7.282326904e+01 7.282326904e+01 1.086819270e+02 1.086819270e+02 4.099739626e+01 4.099739626e+01 1.188954831e+02 1.188954831e+02 1.90 6.888778764e+01 6.888778764e+01 1.030885438e+02 1.030885438e+02 3.877406860e+01 3.877406860e+01 1.128927911e+02 1.128927911e+02 1.92 6.516371096e+01 6.516371096e+01 9.778753938e+01 9.778753938e+01 3.667440230e+01 3.667440230e+01 1.071999423e+02 1.071999423e+02 1.94 6.163915918e+01 6.163915918e+01 9.276242611e+01 9.276242611e+01 3.469068970e+01 3.469068970e+01 1.017998366e+02 1.017998366e+02 1.96 5.830289957e+01 5.830289957e+01 8.799801842e+01 8.799801842e+01 3.281604763e+01 3.281604763e+01 9.667589081e+01 9.667589081e+01 1.98 5.514452692e+01 5.514452692e+01 8.347996337e+01 8.347996337e+01 3.104409652e+01 3.104409652e+01 9.181284632e+01 9.181284632e+01 2.00 5.215437734e+01 5.215437734e+01 7.919325011e+01 7.919325011e+01 2.936790102e+01 2.936790102e+01 8.719611407e+01 8.719611407e+01 2.02 4.932344781e+01 4.932344781e+01 7.512740784e+01 7.512740784e+01 2.778302472e+01 2.778302472e+01 8.281256526e+01 8.281256526e+01 2.04 4.664313118e+01 4.664313118e+01 7.126995896e+01 7.126995896e+01 2.628396795e+01 2.628396795e+01 7.864910747e+01 7.864910747e+01 2.06 4.410462269e+01 4.410462269e+01 6.760912321e+01 6.760912321e+01 2.486561307e+01 2.486561307e+01 7.469428269e+01 7.469428269e+01 2.08 4.170202301e+01 4.170202301e+01 6.413452974e+01 6.413452974e+01 2.352319151e+01 2.352319151e+01 7.093661151e+01 7.093661151e+01 2.10 3.942823448e+01 3.942823448e+01 6.083585730e+01 6.083585730e+01 2.225225522e+01 2.225225522e+01 6.736542744e+01 6.736542744e+01 2.12 3.727648237e+01 3.727648237e+01 5.770340334e+01 5.770340334e+01 2.104865224e+01 2.104865224e+01 6.397093793e+01 6.397093793e+01 2.14 3.524035215e+01 3.524035215e+01 5.472804619e+01 5.472804619e+01 1.990850570e+01 1.990850570e+01 6.074381585e+01 6.074381585e+01 2.16 3.331375092e+01 3.331375092e+01 5.190119963e+01 5.190119963e+01 1.882818208e+01 1.882818208e+01 5.767513871e+01 5.767513871e+01 2.18 3.149087625e+01 3.149087625e+01 4.921463939e+01 4.921463939e+01 1.780412916e+01 1.780412916e+01 5.475665297e+01 5.475665297e+01 2.20 2.976619152e+01 2.976619152e+01 4.666107187e+01 4.666107187e+01 1.683345461e+01 1.683345461e+01 5.198006828e+01 5.198006828e+01 2.22 2.813440677e+01 2.813440677e+01 4.423339373e+01 4.423339373e+01 1.591319449e+01 1.591319449e+01 4.933889069e+01 4.933889069e+01 2.24 2.659023821e+01 2.659023821e+01 4.192495940e+01 4.192495940e+01 1.504058958e+01 1.504058958e+01 4.682615617e+01 4.682615617e+01 2.26 2.512854199e+01 2.512854199e+01 3.972908668e+01 3.972908668e+01 1.421283557e+01 1.421283557e+01 4.443542035e+01 4.443542035e+01 2.28 2.374495819e+01 2.374495819e+01 3.764002631e+01 3.764002631e+01 1.342756585e+01 1.342756585e+01 4.216053684e+01 4.216053684e+01 2.30 2.243557276e+01 2.243557276e+01 3.565278796e+01 3.565278796e+01 1.268260610e+01 1.268260610e+01 3.999587739e+01 3.999587739e+01 2.32 2.119623860e+01 2.119623860e+01 3.376257173e+01 3.376257173e+01 1.197617621e+01 1.197617621e+01 3.793614969e+01 3.793614969e+01 2.34 2.002290123e+01 2.002290123e+01 3.196465717e+01 3.196465717e+01 1.130636676e+01 1.130636676e+01 3.597621878e+01 3.597621878e+01 2.36 1.891168177e+01 1.891168177e+01 3.025455364e+01 3.025455364e+01 1.067130602e+01 1.067130602e+01 3.411121205e+01 3.411121205e+01 2.38 1.785892145e+01 1.785892145e+01 2.862807157e+01 2.862807157e+01 1.006924822e+01 1.006924822e+01 3.233651412e+01 3.233651412e+01 2.40 1.686117536e+01 1.686117536e+01 2.708129168e+01 2.708129168e+01 9.498559695e+00 9.498559695e+00 3.064773640e+01 3.064773640e+01 2.42 1.591520687e+01 1.591520687e+01 2.561053584e+01 2.561053584e+01 8.957706502e+00 8.957706502e+00 2.904049619e+01 2.904049619e+01 2.44 1.501798220e+01 1.501798220e+01 2.421233987e+01 2.421233987e+01 8.445243305e+00 8.445243305e+00 2.751107409e+01 2.751107409e+01 2.46 1.416666479e+01 1.416666479e+01 2.288342876e+01 2.288342876e+01 7.959803648e+00 7.959803648e+00 2.605587666e+01 2.605587666e+01 2.48 1.335860919e+01 1.335860919e+01 2.162069417e+01 2.162069417e+01 7.500091481e+00 7.500091481e+00 2.467117056e+01 2.467117056e+01 2.50 1.259128163e+01 1.259128163e+01 2.042102942e+01 2.042102942e+01 7.064728582e+00 7.064728582e+00 2.335347947e+01 2.335347947e+01 2.52 1.186238396e+01 1.186238396e+01 1.928125413e+01 1.928125413e+01 6.652511647e+00 6.652511647e+00 2.209997239e+01 2.209997239e+01 2.54 1.116993977e+01 1.116993977e+01 1.819931456e+01 1.819931456e+01 6.262596383e+00 6.262596383e+00 2.090755358e+01 2.090755358e+01 2.56 1.051197686e+01 1.051197686e+01 1.717259172e+01 1.717259172e+01 5.893876913e+00 5.893876913e+00 1.977329280e+01 1.977329280e+01 2.58 9.886674776e+00 9.886674776e+00 1.619852203e+01 1.619852203e+01 5.545297711e+00 5.545297711e+00 1.869441573e+01 1.869441573e+01 2.60 9.292353325e+00 9.292353325e+00 1.527463747e+01 1.527463747e+01 5.215849299e+00 5.215849299e+00 1.766785567e+01 1.766785567e+01 2.62 8.727460790e+00 8.727460790e+00 1.439855790e+01 1.439855790e+01 4.904564678e+00 4.904564678e+00 1.669154441e+01 1.669154441e+01 2.64 8.190516744e+00 8.190516744e+00 1.356798520e+01 1.356798520e+01 4.610516427e+00 4.610516427e+00 1.576305123e+01 1.576305123e+01 2.66 7.679952602e+00 7.679952602e+00 1.278069917e+01 1.278069917e+01 4.332814352e+00 4.332814352e+00 1.488038320e+01 1.488038320e+01 2.68 7.194910650e+00 7.194910650e+00 1.203455482e+01 1.203455482e+01 4.070603647e+00 4.070603647e+00 1.404139536e+01 1.404139536e+01 2.70 6.734214511e+00 6.734214511e+00 1.132693562e+01 1.132693562e+01 3.822790851e+00 3.822790851e+00 1.324402618e+01 1.324402618e+01 2.72 6.296764736e+00 6.296764736e+00 1.065641255e+01 1.065641255e+01 3.588872663e+00 3.588872663e+00 1.248632011e+01 1.248632011e+01 2.74 5.881528844e+00 5.881528844e+00 1.002103035e+01 1.002103035e+01 3.368162856e+00 3.368162856e+00 1.176641872e+01 1.176641872e+01 2.76 5.487532392e+00 5.487532392e+00 9.418947898e+00 9.418947898e+00 3.159917026e+00 3.159917026e+00 1.108255261e+01 1.108255261e+01 2.78 5.113851135e+00 5.113851135e+00 8.848564288e+00 8.848564288e+00 2.963426016e+00 2.963426016e+00 1.043303404e+01 1.043303404e+01 2.80 4.759604291e+00 4.759604291e+00 8.308118839e+00 8.308118839e+00 2.778004191e+00 2.778004191e+00 9.816164011e+00 9.816164011e+00 2.82 4.423948879e+00 4.423948879e+00 7.795890431e+00 7.795890431e+00 2.602952842e+00 2.602952842e+00 9.230487312e+00 9.230487312e+00 2.84 4.106075085e+00 4.106075085e+00 7.310388809e+00 7.310388809e+00 2.437752122e+00 2.437752122e+00 8.674548874e+00 8.674548874e+00 2.86 3.805202569e+00 3.805202569e+00 6.850112861e+00 6.850112861e+00 2.281819985e+00 2.281819985e+00 8.146827655e+00 8.146827655e+00 2.88 3.520550661e+00 3.520550661e+00 6.413644107e+00 6.413644107e+00 2.134606440e+00 2.134606440e+00 7.646072336e+00 7.646072336e+00 2.90 3.251128334e+00 3.251128334e+00 5.999645010e+00 5.999645010e+00 1.995592757e+00 1.995592757e+00 7.170980664e+00 7.170980664e+00 2.92 2.996609732e+00 2.996609732e+00 5.606857098e+00 5.606857098e+00 1.864290648e+00 1.864290648e+00 6.720288474e+00 6.720288474e+00 2.94 2.756289621e+00 2.756289621e+00 5.234098857e+00 5.234098857e+00 1.740241402e+00 1.740241402e+00 6.292699426e+00 6.292699426e+00 2.96 2.529488491e+00 2.529488491e+00 4.880263350e+00 4.880263350e+00 1.623014949e+00 1.623014949e+00 5.887031140e+00 5.887031140e+00 2.98 2.315551610e+00 2.315551610e+00 4.544315541e+00 4.544315541e+00 1.512208839e+00 1.512208839e+00 5.502326724e+00 5.502326724e+00 3.00 2.113848357e+00 2.113848357e+00 4.225289340e+00 4.225289340e+00 1.407447122e+00 1.407447122e+00 5.137508498e+00 5.137508498e+00 3.02 1.923771662e+00 1.923771662e+00 3.922284351e+00 3.922284351e+00 1.308379140e+00 1.308379140e+00 4.791547574e+00 4.791547574e+00 3.04 1.744159006e+00 1.744159006e+00 3.634462382e+00 3.634462382e+00 1.214678217e+00 1.214678217e+00 4.463456233e+00 4.463456233e+00 3.06 1.575145487e+00 1.575145487e+00 3.361014798e+00 3.361014798e+00 1.126011344e+00 1.126011344e+00 4.152211614e+00 4.152211614e+00 3.08 1.416208080e+00 1.416208080e+00 3.101205243e+00 3.101205243e+00 1.042084321e+00 1.042084321e+00 3.857047250e+00 3.857047250e+00 3.10 1.266803443e+00 1.266803443e+00 2.854418818e+00 2.854418818e+00 9.626934240e-01 9.626934240e-01 3.577112683e+00 3.577112683e+00 3.12 1.126416254e+00 1.126416254e+00 2.620023421e+00 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