# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Zhou-X-W-Ward-D-K-Martin-J-E-et-al--Zn-Cd-Hg-S-Se-Te # implementation = 2013--Zhou-X-W--Zn-Cd-Hg-S-Se-Te--LAMMPS--ipr1 # composition = SSe # 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 2024-11-27 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 2.906942999e+04 2.906943022e+04 nan nan 0.72 nan nan nan nan 2.450033419e+04 2.450033432e+04 nan nan 0.74 nan nan nan nan 2.072088561e+04 2.072088580e+04 nan nan 0.76 nan nan nan nan 1.759260736e+04 1.759260746e+04 nan nan 0.78 nan nan nan nan 1.500226200e+04 1.500226214e+04 nan nan 0.80 nan nan nan nan 1.285008899e+04 1.285008915e+04 nan nan 0.82 2.646321852e+04 2.646321861e+04 nan nan 1.105240991e+04 1.105241000e+04 nan nan 0.84 2.290263185e+04 2.290263198e+04 nan nan 9.544325323e+03 9.544325397e+03 nan nan 0.86 1.988272055e+04 1.988272067e+04 nan nan 8.277187178e+03 8.277187242e+03 nan nan 0.88 1.729994517e+04 1.729994524e+04 2.933883713e+04 2.933883676e+04 7.206180945e+03 7.206181002e+03 nan nan 0.90 1.507168634e+04 1.507168644e+04 2.558615160e+04 2.558615127e+04 6.288857658e+03 6.288857708e+03 2.840439711e+04 2.840439749e+04 0.92 1.314318522e+04 1.314318531e+04 2.235487966e+04 2.235487936e+04 5.494329760e+03 5.494329804e+03 2.490539972e+04 2.490540006e+04 0.94 1.147917495e+04 1.147917499e+04 1.957002334e+04 1.957002308e+04 4.803759296e+03 4.803759335e+03 2.189545197e+04 2.189545222e+04 0.96 1.005146174e+04 1.005146180e+04 1.717133565e+04 1.717133541e+04 4.204119525e+03 4.204119548e+03 1.929224872e+04 1.929224894e+04 0.98 8.832271898e+03 8.832271945e+03 1.510947135e+04 1.510947113e+04 3.685113643e+03 3.685113663e+03 1.702634794e+04 1.702634814e+04 1.00 7.791706282e+03 7.791706333e+03 1.334235609e+04 1.334235589e+04 3.237924334e+03 3.237924352e+03 1.504606365e+04 1.504606384e+04 1.02 6.898961327e+03 6.898961374e+03 1.182945590e+04 1.182945573e+04 2.853713257e+03 2.853713273e+03 1.331637636e+04 1.331637658e+04 1.04 6.126674210e+03 6.126674254e+03 1.052914334e+04 1.052914318e+04 2.522592055e+03 2.522592069e+03 1.180919286e+04 1.180919301e+04 1.06 5.453755493e+03 5.453755533e+03 9.401337896e+03 9.401337749e+03 2.234400514e+03 2.234400527e+03 1.049701819e+04 1.049701833e+04 1.08 4.864478545e+03 4.864478578e+03 8.412164640e+03 8.412164506e+03 1.980695787e+03 1.980695798e+03 9.352385468e+03 9.352385595e+03 1.10 4.346720429e+03 4.346720464e+03 7.537889661e+03 7.537889532e+03 1.756259735e+03 1.756259746e+03 8.350039336e+03 8.350039452e+03 1.12 3.891361476e+03 3.891361504e+03 6.762341900e+03 6.762341836e+03 1.558176759e+03 1.558176764e+03 7.469053956e+03 7.469054089e+03 1.14 3.491463711e+03 3.491463737e+03 6.072546577e+03 6.072546519e+03 1.384076106e+03 1.384076110e+03 6.692627477e+03 6.692627574e+03 1.16 3.140568965e+03 3.140568989e+03 5.457411017e+03 5.457410918e+03 1.231388976e+03 1.231388991e+03 6.006352601e+03 6.006352735e+03 1.18 2.831581094e+03 2.831581116e+03 4.906948880e+03 4.906948830e+03 1.097288094e+03 1.097288107e+03 5.397786621e+03 5.397786687e+03 1.20 2.556952927e+03 2.556952948e+03 4.412213296e+03 4.412213250e+03 9.790114473e+02 9.790114507e+02 4.856700602e+03 4.856700663e+03 1.22 2.309679912e+03 2.309679932e+03 3.965998717e+03 3.965998640e+03 8.742872207e+02 8.742872238e+02 4.375224493e+03 4.375224529e+03 1.24 2.084583073e+03 2.084583091e+03 3.563534532e+03 3.563534492e+03 7.815644196e+02 7.815644230e+02 3.947135353e+03 3.947135450e+03 1.26 1.878758645e+03 1.878758662e+03 3.202158017e+03 3.202157926e+03 6.998612614e+02 6.998612645e+02 3.567042984e+03 3.567043045e+03 1.28 1.690683999e+03 1.690684012e+03 2.879866081e+03 2.879866047e+03 6.283571851e+02 6.283571878e+02 3.229899512e+03 3.229899527e+03 1.30 1.519306097e+03 1.519306109e+03 2.594303553e+03 2.594303522e+03 5.661171383e+02 5.661171408e+02 2.930701430e+03 2.930701469e+03 1.32 1.363694623e+03 1.363694634e+03 2.342582000e+03 2.342581950e+03 5.120451288e+02 5.120451311e+02 2.664470087e+03 2.664470135e+03 1.34 1.222875391e+03 1.222875401e+03 2.121345852e+03 2.121345825e+03 4.649218216e+02 4.649218237e+02 2.426538169e+03 2.426538224e+03 1.36 1.095829406e+03 1.095829416e+03 1.926942433e+03 1.926942390e+03 4.234909060e+02 4.234909078e+02 2.212893806e+03 2.212893828e+03 1.38 9.815899819e+02 9.815899911e+02 1.755677393e+03 1.755677382e+03 3.865860857e+02 3.865860861e+02 2.020257124e+03 2.020257170e+03 1.40 8.793239034e+02 8.793239119e+02 1.604060448e+03 1.604060416e+03 3.532466291e+02 3.532466332e+02 1.845908173e+03 1.845908194e+03 1.42 7.883252812e+02 7.883252891e+02 1.468909329e+03 1.468909320e+03 3.227479094e+02 3.227479097e+02 1.687619310e+03 1.687619350e+03 1.44 7.079381773e+02 7.079381847e+02 1.347367687e+03 1.347367666e+03 2.945664307e+02 2.945664324e+02 1.543640147e+03 1.543640172e+03 1.46 6.374863435e+02 6.374863503e+02 1.237014150e+03 1.237014153e+03 2.683642840e+02 2.683642843e+02 1.412567295e+03 1.412567319e+03 1.48 5.762193259e+02 5.762193323e+02 1.135971121e+03 1.135971103e+03 2.439666119e+02 2.439666108e+02 1.293233674e+03 1.293233696e+03 1.50 5.232781517e+02 5.232781577e+02 1.042863911e+03 1.042863895e+03 2.212987220e+02 2.212987243e+02 1.184621951e+03 1.184621977e+03 1.52 4.776919025e+02 4.776919081e+02 9.566947709e+02 9.566947553e+02 2.003157899e+02 2.003157907e+02 1.085776837e+03 1.085776856e+03 1.54 4.383956019e+02 4.383956071e+02 8.767716643e+02 8.767716661e+02 1.809680334e+02 1.809680341e+02 9.957627869e+02 9.957628042e+02 1.56 4.042704999e+02 4.042705049e+02 8.026427043e+02 8.026426908e+02 1.631946898e+02 1.631946905e+02 9.136580469e+02 9.136580670e+02 1.58 3.742126228e+02 3.742126267e+02 7.340024749e+02 7.340024692e+02 1.469233411e+02 1.469233417e+02 8.385911014e+02 8.385911090e+02 1.60 3.472234576e+02 3.472234651e+02 6.706228564e+02 6.706228333e+02 1.320703491e+02 1.320703497e+02 7.697929366e+02 7.697929540e+02 1.62 3.224959538e+02 3.224959610e+02 6.122955464e+02 6.122955414e+02 1.185427433e+02 1.185427438e+02 7.066114414e+02 7.066114576e+02 1.64 2.994629766e+02 2.994629800e+02 5.587983273e+02 5.587983165e+02 1.062419402e+02 1.062419404e+02 6.484828286e+02 6.484828437e+02 1.66 2.777989516e+02 2.777989541e+02 5.098941925e+02 5.098941824e+02 9.506927306e+01 9.506927327e+01 5.949067949e+02 5.949068066e+02 1.68 2.573705233e+02 2.573705287e+02 4.653427976e+02 4.653427883e+02 8.493236372e+01 8.493236333e+01 5.454553959e+02 5.454554090e+02 1.70 2.381400367e+02 2.381400418e+02 4.249103477e+02 4.249103429e+02 7.574998498e+01 7.574998463e+01 4.997953054e+02 4.997953155e+02 1.72 2.200894300e+02 2.200894342e+02 3.883710212e+02 3.883710168e+02 6.745252059e+01 6.745252026e+01 4.576899170e+02 4.576899264e+02 1.74 2.031980677e+02 2.031980701e+02 3.554978944e+02 3.554978869e+02 5.997761534e+01 5.997761550e+01 4.189678173e+02 4.189678206e+02 1.76 1.874402982e+02 1.874403005e+02 3.260506263e+02 3.260506192e+02 5.326490602e+01 5.326490574e+01 3.834810010e+02 3.834810075e+02 1.78 1.727846349e+02 1.727846371e+02 2.997668237e+02 2.997668200e+02 4.725269223e+01 4.725269244e+01 3.510800348e+02 3.510800408e+02 1.80 1.591930616e+02 1.591930637e+02 2.763560814e+02 2.763560779e+02 4.187564694e+01 4.187564713e+01 3.216030815e+02 3.216030871e+02 1.82 1.466205771e+02 1.466205790e+02 2.554980351e+02 2.554980292e+02 3.706412890e+01 3.706412907e+01 2.948720193e+02 2.948720232e+02 1.84 1.350151164e+02 1.350151182e+02 2.368479978e+02 2.368479923e+02 3.274609163e+01 3.274609179e+01 2.706942053e+02 2.706942102e+02 1.86 1.243180287e+02 1.243180303e+02 2.200508600e+02 2.200508570e+02 2.885092271e+01 2.885092287e+01 2.488670646e+02 2.488670672e+02 1.88 1.144652951e+02 1.144652967e+02 2.047629910e+02 2.047629881e+02 2.531447149e+01 2.531447163e+01 2.291836614e+02 2.291836671e+02 1.90 1.053896013e+02 1.053896025e+02 1.906801135e+02 1.906801087e+02 2.208435167e+01 2.208435180e+01 2.114380501e+02 2.114380525e+02 1.92 9.702316475e+01 9.702316586e+01 1.775638733e+02 1.775638704e+02 1.912364237e+01 1.912364244e+01 1.954292454e+02 1.954292496e+02 1.94 8.930082240e+01 8.930082345e+01 1.652545812e+02 1.652545784e+02 1.641061766e+01 1.641061773e+01 1.809640571e+02 1.809640591e+02 1.96 8.216239656e+01 8.216239779e+01 1.536605585e+02 1.536605559e+02 1.393374720e+01 1.393374726e+01 1.678597007e+02 1.678597051e+02 1.98 7.555326440e+01 7.555326510e+01 1.427313051e+02 1.427313026e+02 1.168509359e+01 1.168509364e+01 1.559455926e+02 1.559455944e+02 2.00 6.942301171e+01 6.942301258e+01 1.324352035e+02 1.324352011e+02 9.656632672e+00 9.656632722e+00 1.450635013e+02 1.450635037e+02 2.02 6.372377187e+01 6.372377270e+01 1.227499615e+02 1.227499593e+02 7.839606832e+00 7.839606876e+00 1.350689789e+02 1.350689806e+02 2.04 5.840992896e+01 5.840992974e+01 1.136590345e+02 1.136590324e+02 6.224536041e+00 6.224536081e+00 1.258366185e+02 1.258366207e+02 2.06 5.343895724e+01 5.343895797e+01 1.051490539e+02 1.051490518e+02 4.801215121e+00 4.801215069e+00 1.172663768e+02 1.172663783e+02 2.08 4.877284818e+01 4.877284887e+01 9.720714243e+01 9.720714052e+01 3.558724218e+00 3.558724230e+00 1.092860836e+02 1.092860855e+02 2.10 4.438019690e+01 4.438019754e+01 8.981903033e+01 8.981902852e+01 2.485460598e+00 2.485460558e+00 1.018473727e+02 1.018473747e+02 2.12 4.023817372e+01 4.023817432e+01 8.296832199e+01 8.296832029e+01 1.569191465e+00 1.569191430e+00 9.491565573e+01 9.491565716e+01 2.14 3.633282334e+01 3.633282391e+01 7.663624395e+01 7.663624234e+01 7.971301953e-01 7.971302379e-01 8.845976885e+01 8.845977024e+01 2.16 3.265692711e+01 3.265692764e+01 7.080145574e+01 7.080145423e+01 1.560351695e-01 1.560351435e-01 8.244708991e+01 8.244709122e+01 2.18 2.920649472e+01 2.920649521e+01 6.543989555e+01 6.543989413e+01 -3.676689837e-01 -3.676689782e-01 7.684314604e+01 7.684314728e+01 2.20 2.597812045e+01 2.597812090e+01 6.052468632e+01 6.052468559e+01 -7.877464795e-01 -7.877464802e-01 7.161247494e+01 7.161247611e+01 2.22 2.296810350e+01 2.296810381e+01 5.602613763e+01 5.602613554e+01 -1.117982398e+00 -1.117982332e+00 6.671986994e+01 6.671987104e+01 2.24 2.017234352e+01 2.017234391e+01 5.191187783e+01 5.191187719e+01 -1.371987776e+00 -1.371987759e+00 6.213191671e+01 6.213191775e+01 2.26 1.758630432e+01 1.758630468e+01 4.814719310e+01 4.814719249e+01 -1.562974401e+00 -1.562974401e+00 5.781861640e+01 5.781861739e+01 2.28 1.520497436e+01 1.520497469e+01 4.469560696e+01 4.469560639e+01 -1.703492415e+00 -1.703492405e+00 5.375472029e+01 5.375472122e+01 2.30 1.302283292e+01 1.302283322e+01 4.151978416e+01 4.151978362e+01 -1.805128243e+00 -1.805128234e+00 4.992031783e+01 4.992031871e+01 2.32 1.103382175e+01 1.103382203e+01 3.858276995e+01 3.858276892e+01 -1.878169346e+00 -1.878169339e+00 4.630040648e+01 4.630040731e+01 2.34 9.231323903e+00 9.231324088e+00 3.584952124e+01 3.584952077e+01 -1.931265281e+00 -1.931265279e+00 4.288370367e+01 4.288370339e+01 2.36 7.608150472e+00 7.608150695e+00 3.328856453e+01 3.328856458e+01 -1.971150404e+00 -1.971150403e+00 3.966142729e+01 3.966142703e+01 2.38 6.156537276e+00 6.156537326e+00 3.087345071e+01 3.087344943e+01 -2.002529946e+00 -2.002529945e+00 3.662647858e+01 3.662647910e+01 2.40 4.868150993e+00 4.868151171e+00 2.858358092e+01 2.858358052e+01 -2.028233858e+00 -2.028233858e+00 3.377273628e+01 3.377273677e+01 2.42 3.734108645e+00 3.734108763e+00 2.640408390e+01 2.640408352e+01 -2.049660524e+00 -2.049660524e+00 3.109428318e+01 3.109428387e+01 2.44 2.745008149e+00 2.745008218e+00 2.432480109e+01 2.432480073e+01 -2.067356035e+00 -2.067356035e+00 2.858482904e+01 2.858482912e+01 2.46 1.890973972e+00 1.890974062e+00 2.233900500e+01 2.233900457e+01 -2.081443811e+00 -2.081443811e+00 2.623748467e+01 2.623748435e+01 2.48 1.161717080e+00 1.161717158e+00 2.044246289e+01 2.044246248e+01 -2.091780573e+00 -2.091780573e+00 2.404476149e+01 2.404476157e+01 2.50 5.466101756e-01 5.466102427e-01 1.863279447e+01 1.863279409e+01 -2.098055457e+00 -2.098055457e+00 2.199862787e+01 2.199862807e+01 2.52 3.477921706e-02 3.477927394e-02 1.690875652e+01 1.690875616e+01 -2.099995326e+00 -2.099995326e+00 2.009059278e+01 2.009059302e+01 2.54 -3.847885637e-01 -3.847885160e-01 1.526954380e+01 1.526954347e+01 -2.097523652e+00 -2.097523652e+00 1.831183515e+01 1.831183490e+01 2.56 -7.231194928e-01 -7.231194666e-01 1.371438278e+01 1.371438247e+01 -2.090749075e+00 -2.090749075e+00 1.665337893e+01 1.665337919e+01 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