# 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 = HgS # 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 2.805052437e+04 2.805052448e+04 nan nan 0.70 nan nan nan nan 2.354440514e+04 2.354440522e+04 nan nan 0.72 nan nan nan nan 1.983620914e+04 1.983620918e+04 nan nan 0.74 nan nan nan nan 1.679076638e+04 1.679076644e+04 nan nan 0.76 nan nan nan nan 1.428829244e+04 1.428829248e+04 nan nan 0.78 nan nan nan nan 1.221860780e+04 1.221860785e+04 nan nan 0.80 2.484773703e+04 2.484773698e+04 nan nan 1.048857365e+04 1.048857368e+04 nan nan 0.82 2.146037992e+04 2.146037990e+04 nan nan 9.035709874e+03 9.035709904e+03 nan nan 0.84 1.858159604e+04 1.858159600e+04 nan nan 7.814178130e+03 7.814178156e+03 nan nan 0.86 1.610923782e+04 1.610923778e+04 2.717572894e+04 2.717572908e+04 6.780246671e+03 6.780246693e+03 nan nan 0.88 1.397847531e+04 1.397847529e+04 2.361584826e+04 2.361584838e+04 5.898098480e+03 5.898098500e+03 2.618843149e+04 2.618843169e+04 0.90 1.214778779e+04 1.214778776e+04 2.057007021e+04 2.057007031e+04 5.139534417e+03 5.139534434e+03 2.292778673e+04 2.292778686e+04 0.92 1.058126065e+04 1.058126062e+04 1.795846875e+04 1.795846884e+04 4.483461444e+03 4.483461460e+03 2.013229258e+04 2.013229270e+04 0.94 9.245576006e+03 9.245575989e+03 1.572040504e+04 1.572040513e+04 3.916753784e+03 3.916753794e+03 1.771080951e+04 1.771080960e+04 0.96 8.109079066e+03 8.109079048e+03 1.381060607e+04 1.381060614e+04 3.430008525e+03 3.430008533e+03 1.559835882e+04 1.559835889e+04 0.98 7.140924396e+03 7.140924381e+03 1.218587609e+04 1.218587616e+04 3.013521367e+03 3.013521375e+03 1.375364436e+04 1.375364443e+04 1.00 6.313865156e+03 6.313865140e+03 1.079853267e+04 1.079853273e+04 2.656369106e+03 2.656369113e+03 1.214644382e+04 1.214644388e+04 1.02 5.603548432e+03 5.603548417e+03 9.601128006e+03 9.601128065e+03 2.347360142e+03 2.347360148e+03 1.074918187e+04 1.074918194e+04 1.04 4.987585100e+03 4.987585086e+03 8.555976645e+03 8.555976699e+03 2.077090555e+03 2.077090561e+03 9.534527090e+03 9.534527141e+03 1.06 4.448687479e+03 4.448687466e+03 7.639359965e+03 7.639360014e+03 1.839427279e+03 1.839427284e+03 8.476660239e+03 8.476660285e+03 1.08 3.976307419e+03 3.976307409e+03 6.834429995e+03 6.834430043e+03 1.630475432e+03 1.630475437e+03 7.552968629e+03 7.552968672e+03 1.10 3.563211171e+03 3.563211161e+03 6.125891471e+03 6.125891515e+03 1.447280540e+03 1.447280544e+03 6.743645122e+03 6.743645161e+03 1.12 3.201738945e+03 3.201738936e+03 5.499007191e+03 5.499007212e+03 1.286950544e+03 1.286950546e+03 6.031409276e+03 6.031409321e+03 1.14 2.883327868e+03 2.883327859e+03 4.939914986e+03 4.939915005e+03 1.146240980e+03 1.146240982e+03 5.402170176e+03 5.402170220e+03 1.16 2.599508099e+03 2.599508091e+03 4.437022600e+03 4.437022635e+03 1.021916586e+03 1.021916592e+03 4.845154782e+03 4.845154814e+03 1.18 2.343346472e+03 2.343346465e+03 3.982210196e+03 3.982210213e+03 9.114090075e+02 9.114090122e+02 4.352263150e+03 4.352263172e+03 1.20 2.110327481e+03 2.110327474e+03 3.571212338e+03 3.571212354e+03 8.131744813e+02 8.131744828e+02 3.916838367e+03 3.916838380e+03 1.22 1.897651775e+03 1.897651768e+03 3.202024017e+03 3.202024044e+03 7.263436882e+02 7.263436895e+02 3.532774683e+03 3.532774694e+03 1.24 1.703388985e+03 1.703388980e+03 2.872945919e+03 2.872945932e+03 6.501931087e+02 6.501931099e+02 3.193968328e+03 3.193968362e+03 1.26 1.526322553e+03 1.526322548e+03 2.581843460e+03 2.581843491e+03 5.838915429e+02 5.838915440e+02 2.894214740e+03 2.894214761e+03 1.28 1.365635891e+03 1.365635887e+03 2.325979986e+03 2.325979997e+03 5.264398925e+02 5.264398935e+02 2.627598048e+03 2.627598052e+03 1.30 1.220517242e+03 1.220517238e+03 2.102010446e+03 2.102010456e+03 4.766796674e+02 4.766796683e+02 2.389031607e+03 2.389031620e+03 1.32 1.090060651e+03 1.090060647e+03 1.906055406e+03 1.906055423e+03 4.333330638e+02 4.333330646e+02 2.174423212e+03 2.174423229e+03 1.34 9.733168098e+02 9.733168064e+02 1.733885044e+03 1.733885066e+03 3.950825140e+02 3.950825146e+02 1.980533709e+03 1.980533728e+03 1.36 8.693612910e+02 8.693612878e+02 1.581244346e+03 1.581244356e+03 3.606931141e+02 3.606931146e+02 1.804969495e+03 1.804969504e+03 1.38 7.773465987e+02 7.773465957e+02 1.444313246e+03 1.444313250e+03 3.291646011e+02 3.291646012e+02 1.646020366e+03 1.646020374e+03 1.40 6.965104510e+02 6.965104482e+02 1.320174893e+03 1.320174905e+03 2.998620631e+02 2.998620647e+02 1.502200084e+03 1.502200091e+03 1.42 6.261140591e+02 6.261140565e+02 1.206946315e+03 1.206946318e+03 2.725143545e+02 2.725143547e+02 1.372038428e+03 1.372038442e+03 1.44 5.653403314e+02 5.653403289e+02 1.103370719e+03 1.103370727e+03 2.470454186e+02 2.470454193e+02 1.254130358e+03 1.254130367e+03 1.46 5.132382751e+02 5.132382728e+02 1.008370407e+03 1.008370406e+03 2.234188892e+02 2.234188893e+02 1.147200056e+03 1.147200064e+03 1.48 4.687170396e+02 4.687170374e+02 9.209706864e+02 9.209706926e+02 2.015943452e+02 2.015943456e+02 1.050111113e+03 1.050111121e+03 1.50 4.305631773e+02 4.305631752e+02 8.403761594e+02 8.403761652e+02 1.815231451e+02 1.815231455e+02 9.618159576e+02 9.618159667e+02 1.52 3.974893036e+02 3.974893017e+02 7.660267577e+02 7.660267631e+02 1.631471693e+02 1.631471697e+02 8.813280594e+02 8.813280663e+02 1.54 3.682298526e+02 3.682298498e+02 6.975864603e+02 6.975864596e+02 1.463980471e+02 1.463980474e+02 8.077630908e+02 8.077630971e+02 1.56 3.416832705e+02 3.416832690e+02 6.348445525e+02 6.348445573e+02 1.311970584e+02 1.311970587e+02 7.403598162e+02 7.403598236e+02 1.58 3.170555794e+02 3.170555780e+02 5.776034189e+02 5.776034209e+02 1.174559244e+02 1.174559247e+02 6.784512749e+02 6.784512777e+02 1.60 2.939127537e+02 2.939127509e+02 5.256369700e+02 5.256369745e+02 1.050786330e+02 1.050786328e+02 6.214561364e+02 6.214561417e+02 1.62 2.720883193e+02 2.720883166e+02 4.786899244e+02 4.786899267e+02 9.396424863e+01 9.396424842e+01 5.689002712e+02 5.689002763e+02 1.64 2.515349896e+02 2.515349884e+02 4.364827782e+02 4.364827822e+02 8.401031763e+01 8.401031773e+01 5.204274352e+02 5.204274409e+02 1.66 2.322342657e+02 2.322342647e+02 3.987167760e+02 3.987167797e+02 7.511610037e+01 7.511610046e+01 4.757826113e+02 4.757826157e+02 1.68 2.141680931e+02 2.141680910e+02 3.650769287e+02 3.650769323e+02 6.718474838e+01 6.718474820e+01 4.347724338e+02 4.347724387e+02 1.70 1.973147809e+02 1.973147798e+02 3.352315408e+02 3.352315426e+02 6.012366800e+01 6.012366784e+01 3.972361353e+02 3.972361392e+02 1.72 1.816480385e+02 1.816480374e+02 3.088266178e+02 3.088266195e+02 5.384225075e+01 5.384225059e+01 3.630289321e+02 3.630289356e+02 1.74 1.671360821e+02 1.671360811e+02 2.854762952e+02 2.854762982e+02 4.824747924e+01 4.824747936e+01 3.320024853e+02 3.320024866e+02 1.76 1.537408329e+02 1.537408320e+02 2.647594858e+02 2.647594887e+02 4.324186050e+01 4.324186061e+01 3.039910877e+02 3.039910902e+02 1.78 1.414172608e+02 1.414172599e+02 2.462339989e+02 2.462340004e+02 3.872734383e+01 3.872734394e+01 2.788084857e+02 2.788084875e+02 1.80 1.301129626e+02 1.301129618e+02 2.294682932e+02 2.294682947e+02 3.461355225e+01 3.461355235e+01 2.562488196e+02 2.562488212e+02 1.82 1.197680803e+02 1.197680795e+02 2.140844684e+02 2.140844709e+02 3.082742540e+01 3.082742550e+01 2.360886925e+02 2.360886943e+02 1.84 1.103156674e+02 1.103156666e+02 1.997976051e+02 1.997976075e+02 2.732031470e+01 2.732031480e+01 2.180901998e+02 2.180902019e+02 1.86 1.016825944e+02 1.016825938e+02 1.864270375e+02 1.864270388e+02 2.406735555e+01 2.406735564e+01 2.020051097e+02 2.020051107e+02 1.88 9.379101959e+01 9.379101917e+01 1.738671597e+02 1.738671612e+02 2.105806968e+01 2.105806973e+01 1.875805599e+02 1.875805623e+02 1.90 8.656037644e+01 8.656037590e+01 1.620447821e+02 1.620447835e+02 1.828593959e+01 1.828593964e+01 1.745666273e+02 1.745666283e+02 1.92 7.990978473e+01 7.990978421e+01 1.508999266e+02 1.508999279e+02 1.574433504e+01 1.574433509e+01 1.627258266e+02 1.627258283e+02 1.94 7.376084985e+01 7.376084935e+01 1.403852970e+02 1.403852983e+02 1.342616014e+01 1.342616018e+01 1.518451501e+02 1.518451510e+02 1.96 6.804079342e+01 6.804079281e+01 1.304674413e+02 1.304674425e+02 1.132381746e+01 1.132381749e+01 1.417507508e+02 1.417507527e+02 1.98 6.268552748e+01 6.268552713e+01 1.211251638e+02 1.211251649e+02 9.429150078e+00 9.429150112e+00 1.323200191e+02 1.323200199e+02 2.00 5.764217135e+01 5.764217090e+01 1.123447533e+02 1.123447544e+02 7.733394236e+00 7.733394190e+00 1.234810958e+02 1.234810969e+02 2.02 5.287118740e+01 5.287118697e+01 1.041144712e+02 1.041144722e+02 6.227144733e+00 6.227144692e+00 1.151965173e+02 1.151965180e+02 2.04 4.834767079e+01 4.834767038e+01 9.642156183e+01 9.642156278e+01 4.900335771e+00 4.900335821e+00 1.074416651e+02 1.074416661e+02 2.06 4.405938087e+01 4.405938047e+01 8.925151349e+01 8.925151439e+01 3.742238790e+00 3.742238759e+00 1.001923581e+02 1.001923588e+02 2.08 4.000118125e+01 4.000118088e+01 8.258782715e+01 8.258782799e+01 2.741479416e+00 2.741479423e+00 9.342215721e+01 9.342215791e+01 2.10 3.616988745e+01 3.616988709e+01 7.641181936e+01 7.641182015e+01 1.886077602e+00 1.886077578e+00 8.710238750e+01 8.710238816e+01 2.12 3.256235096e+01 3.256235062e+01 7.070246107e+01 7.070246181e+01 1.163512294e+00 1.163512274e+00 8.120246997e+01 8.120247059e+01 2.14 2.917524032e+01 2.917523999e+01 6.543627231e+01 6.543627309e+01 5.608158139e-01 5.608158415e-01 7.569047894e+01 7.569047953e+01 2.16 2.600499534e+01 2.600499504e+01 6.058729779e+01 6.058729852e+01 6.470155894e-02 6.470156179e-02 7.053394314e+01 7.053394370e+01 2.18 2.304777504e+01 2.304777482e+01 5.612719327e+01 5.612719395e+01 -3.382701818e-01 -3.382701666e-01 6.570086715e+01 6.570086768e+01 2.20 2.029940779e+01 2.029940752e+01 5.202545866e+01 5.202545897e+01 -6.614831225e-01 -6.614831228e-01 6.116089328e+01 6.116089379e+01 2.22 1.775534398e+01 1.775534380e+01 4.824985206e+01 4.824985295e+01 -9.180105460e-01 -9.180105200e-01 5.688646496e+01 5.688646544e+01 2.24 1.541061326e+01 1.541061303e+01 4.476701817e+01 4.476701845e+01 -1.120316835e+00 -1.120316829e+00 5.285382115e+01 5.285382160e+01 2.26 1.325978506e+01 1.325978485e+01 4.154333146e+01 4.154333172e+01 -1.279926536e+00 -1.279926536e+00 4.904366879e+01 4.904366922e+01 2.28 1.129693546e+01 1.129693526e+01 3.854594211e+01 3.854594235e+01 -1.407085107e+00 -1.407085105e+00 4.544140988e+01 4.544141048e+01 2.30 9.515619783e+00 9.515619603e+00 3.574394042e+01 3.574394065e+01 -1.510452665e+00 -1.510452664e+00 4.203676255e+01 4.203676256e+01 2.32 7.908853017e+00 7.908852854e+00 3.310952356e+01 3.310952402e+01 -1.596883247e+00 -1.596883247e+00 3.882261445e+01 3.882261445e+01 2.34 6.469098933e+00 6.469098786e+00 3.061901350e+01 3.061901372e+01 -1.671338881e+00 -1.671338881e+00 3.579335779e+01 3.579335767e+01 2.36 5.188269458e+00 5.188269393e+00 2.825358712e+01 2.825358710e+01 -1.736963820e+00 -1.736963820e+00 3.294350306e+01 3.294350295e+01 2.38 4.057735930e+00 4.057735901e+00 2.599961231e+01 2.599961290e+01 -1.795316261e+00 -1.795316261e+00 3.026711429e+01 3.026711445e+01 2.40 3.068353497e+00 3.068353395e+00 2.384845359e+01 2.384845383e+01 -1.846756547e+00 -1.846756547e+00 2.775774691e+01 2.775774706e+01 2.42 2.210500587e+00 2.210500521e+00 2.179556347e+01 2.179556370e+01 -1.890996705e+00 -1.890996705e+00 2.540846731e+01 2.540846768e+01 2.44 1.474135649e+00 1.474135611e+00 1.983893203e+01 1.983893225e+01 -1.927701441e+00 -1.927701441e+00 2.321188712e+01 2.321188716e+01 2.46 8.488719683e-01 8.488719209e-01 1.797751653e+01 1.797751674e+01 -1.956850328e+00 -1.956850328e+00 2.116022219e+01 2.116022205e+01 2.48 3.240729586e-01 3.240729194e-01 1.621038500e+01 1.621038520e+01 -1.978702567e+00 -1.978702567e+00 1.924538546e+01 1.924538549e+01 2.50 -1.110308329e-01 -1.110308647e-01 1.453654877e+01 1.453654896e+01 -1.993603919e+00 -1.993603919e+00 1.745911131e+01 1.745911148e+01 2.52 -4.672024136e-01 -4.672024388e-01 1.295497786e+01 1.295497803e+01 -2.001896714e+00 -2.001896714e+00 1.579310906e+01 1.579310919e+01 2.54 -7.550368217e-01 -7.550368412e-01 1.146459504e+01 1.146459520e+01 -2.003909063e+00 -2.003909063e+00 1.423923876e+01 1.423923888e+01 2.56 -9.847795299e-01 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