# 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 = HgZn # 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 1.088881208e+04 1.088881208e+04 nan nan 0.70 nan nan nan nan 9.145245653e+03 9.145245657e+03 nan nan 0.72 nan nan nan nan 7.714125495e+03 7.714125498e+03 nan nan 0.74 nan nan nan nan 6.534667773e+03 6.534667776e+03 nan nan 0.76 nan nan nan nan 5.558129939e+03 5.558129941e+03 nan nan 0.78 1.121600916e+04 1.121600916e+04 nan nan 4.746675353e+03 4.746675356e+03 nan nan 0.80 9.627780707e+03 9.627780700e+03 nan nan 4.071348319e+03 4.071348320e+03 nan nan 0.82 8.301719746e+03 8.301719742e+03 nan nan 3.508570729e+03 3.508570731e+03 nan nan 0.84 7.189906524e+03 7.189906519e+03 nan nan 3.036019622e+03 3.036019623e+03 nan nan 0.86 6.252313164e+03 6.252313159e+03 1.060320914e+04 1.060320915e+04 2.634973217e+03 2.634973218e+03 1.179445997e+04 1.179445998e+04 0.88 5.453308322e+03 5.453308320e+03 9.246856174e+03 9.246856184e+03 2.291543847e+03 2.291543848e+03 1.026468335e+04 1.026468336e+04 0.90 4.763491840e+03 4.763491836e+03 8.082012456e+03 8.082012464e+03 1.995052731e+03 1.995052731e+03 8.960065242e+03 8.960065252e+03 0.92 4.163606115e+03 4.163606112e+03 7.076631855e+03 7.076631863e+03 1.737962335e+03 1.737962335e+03 7.845723013e+03 7.845723022e+03 0.94 3.643533394e+03 3.643533392e+03 6.208535501e+03 6.208535508e+03 1.515262083e+03 1.515262084e+03 6.892258903e+03 6.892258910e+03 0.96 3.194979989e+03 3.194979986e+03 5.458779862e+03 5.458779868e+03 1.322964820e+03 1.322964820e+03 6.074424879e+03 6.074424885e+03 0.98 2.808816534e+03 2.808816532e+03 4.809861304e+03 4.809861310e+03 1.157282353e+03 1.157282353e+03 5.369712410e+03 5.369712415e+03 1.00 2.475592611e+03 2.475592610e+03 4.247520085e+03 4.247520090e+03 1.014652868e+03 1.014652868e+03 4.758341072e+03 4.758341077e+03 1.02 2.186649325e+03 2.186649324e+03 3.760547189e+03 3.760547193e+03 8.918736311e+02 8.918736312e+02 4.224881962e+03 4.224881967e+03 1.04 1.935147578e+03 1.935147576e+03 3.338420016e+03 3.338420020e+03 7.860240072e+02 7.860240073e+02 3.757857520e+03 3.757857524e+03 1.06 1.716075000e+03 1.716074999e+03 2.970718745e+03 2.970718748e+03 6.945186447e+02 6.945186447e+02 3.347949822e+03 3.347949826e+03 1.08 1.525324758e+03 1.525324757e+03 2.647920609e+03 2.647920612e+03 6.151143073e+02 6.151143074e+02 2.987236479e+03 2.987236482e+03 1.10 1.359122124e+03 1.359122123e+03 2.362718132e+03 2.362718135e+03 5.459778851e+02 5.459778851e+02 2.669098440e+03 2.669098443e+03 1.12 1.214046204e+03 1.214046203e+03 2.110647126e+03 2.110647128e+03 4.857688121e+02 4.857688122e+02 2.388049607e+03 2.388049609e+03 1.14 1.087201964e+03 1.087201963e+03 1.888611222e+03 1.888611224e+03 4.333798160e+02 4.333798160e+02 2.139574287e+03 2.139574290e+03 1.16 9.761414265e+02 9.761414258e+02 1.693508741e+03 1.693508742e+03 3.877307307e+02 3.877307309e+02 1.919755696e+03 1.919755699e+03 1.18 8.785289509e+02 8.785289503e+02 1.522101559e+03 1.522101560e+03 3.477976435e+02 3.477976435e+02 1.724971952e+03 1.724971953e+03 1.20 7.921226047e+02 7.921226041e+02 1.371153433e+03 1.371153434e+03 3.126637145e+02 3.126637146e+02 1.551978245e+03 1.551978246e+03 1.22 7.149687471e+02 7.149687466e+02 1.237600427e+03 1.237600428e+03 2.815469439e+02 2.815469440e+02 1.398059147e+03 1.398059148e+03 1.24 6.455434316e+02 6.455434312e+02 1.118784592e+03 1.118784593e+03 2.538178180e+02 2.538178181e+02 1.261055392e+03 1.261055394e+03 1.26 5.828089943e+02 5.828089938e+02 1.012654155e+03 1.012654157e+03 2.290062151e+02 2.290062152e+02 1.139216555e+03 1.139216556e+03 1.28 5.260960101e+02 5.260960097e+02 9.176951881e+02 9.176951890e+02 2.067640566e+02 2.067640567e+02 1.031028081e+03 1.031028081e+03 1.30 4.748449893e+02 4.748449890e+02 8.326524006e+02 8.326524014e+02 1.867895357e+02 1.867895358e+02 9.350373692e+02 9.350373700e+02 1.32 4.285061564e+02 4.285061560e+02 7.564458045e+02 7.564458053e+02 1.688083055e+02 1.688083055e+02 8.497601359e+02 8.497601367e+02 1.34 3.865699155e+02 3.865699152e+02 6.881907511e+02 6.881907525e+02 1.525930924e+02 1.525930924e+02 7.736981267e+02 7.736981275e+02 1.36 3.486052424e+02 3.486052421e+02 6.271319801e+02 6.271319808e+02 1.379682412e+02 1.379682412e+02 7.054326720e+02 7.054326725e+02 1.38 3.142741859e+02 3.142741856e+02 5.725294908e+02 5.725294912e+02 1.247850945e+02 1.247850945e+02 6.437485757e+02 6.437485761e+02 1.40 2.833182528e+02 2.833182526e+02 5.235851301e+02 5.235851306e+02 1.128908923e+02 1.128908923e+02 5.876923526e+02 5.876923530e+02 1.42 2.555228047e+02 2.555228045e+02 4.794466262e+02 4.794466264e+02 1.021206007e+02 1.021206007e+02 5.365489368e+02 5.365489373e+02 1.44 2.306753995e+02 2.306753993e+02 4.392725717e+02 4.392725721e+02 9.230780460e+01 9.230780460e+01 4.898166875e+02 4.898166878e+02 1.46 2.085466906e+02 2.085466904e+02 4.023306978e+02 4.023306978e+02 8.330352876e+01 8.330352876e+01 4.471528061e+02 4.471528064e+02 1.48 1.888924947e+02 1.888924945e+02 3.680927231e+02 3.680927234e+02 7.499548448e+01 7.499548448e+01 4.082789868e+02 4.082789872e+02 1.50 1.714623785e+02 1.714623783e+02 3.362622875e+02 3.362622877e+02 6.731517763e+01 6.731517763e+01 3.729248615e+02 3.729248618e+02 1.52 1.560106384e+02 1.560106383e+02 3.066992292e+02 3.066992293e+02 6.022434686e+01 6.022434685e+01 3.408139703e+02 3.408139705e+02 1.54 1.423062782e+02 1.423062780e+02 2.793103591e+02 2.793103591e+02 5.369389504e+01 5.369389503e+01 3.116630718e+02 3.116630720e+02 1.56 1.301362141e+02 1.301362140e+02 2.540005469e+02 2.540005470e+02 4.769477761e+01 4.769477759e+01 2.851845243e+02 2.851845245e+02 1.58 1.192979802e+02 1.192979802e+02 2.306684951e+02 2.306684952e+02 4.219782648e+01 4.219782647e+01 2.610910279e+02 2.610910279e+02 1.60 1.095886261e+02 1.095886260e+02 2.092103149e+02 2.092103150e+02 3.717503599e+01 3.717503601e+01 2.391084539e+02 2.391084540e+02 1.62 1.008048665e+02 1.008048664e+02 1.895241207e+02 1.895241208e+02 3.260085634e+01 3.260085636e+01 2.189943399e+02 2.189943400e+02 1.64 9.275914503e+01 9.275914501e+01 1.715143291e+02 1.715143291e+02 2.845290567e+01 2.845290566e+01 2.005490267e+02 2.005490268e+02 1.66 8.530202938e+01 8.530202937e+01 1.550939832e+02 1.550939832e+02 2.471149144e+01 2.471149143e+01 1.836105492e+02 1.836105492e+02 1.68 7.833732653e+01 7.833732653e+01 1.401839831e+02 1.401839831e+02 2.135792273e+01 2.135792275e+01 1.680415623e+02 1.680415623e+02 1.70 7.181701882e+01 7.181701882e+01 1.267098941e+02 1.267098941e+02 1.837265278e+01 1.837265280e+01 1.537239996e+02 1.537239996e+02 1.72 6.571848523e+01 6.571848524e+01 1.145978849e+02 1.145978849e+02 1.573438662e+01 1.573438660e+01 1.405607283e+02 1.405607283e+02 1.74 6.002524048e+01 6.002524050e+01 1.037704716e+02 1.037704715e+02 1.342000497e+01 1.342000495e+01 1.284742127e+02 1.284742127e+02 1.76 5.472071736e+01 5.472071738e+01 9.414328023e+01 9.414328018e+01 1.140471199e+01 1.140471197e+01 1.173991076e+02 1.173991076e+02 1.78 4.978748608e+01 4.978748611e+01 8.562404553e+01 8.562404550e+01 9.662272408e+00 9.662272392e+00 1.072738930e+02 1.072738929e+02 1.80 4.520749222e+01 4.520749226e+01 7.811305495e+01 7.811305492e+01 8.165348684e+00 8.165348669e+00 9.803744290e+01 9.803744289e+01 1.82 4.096253033e+01 4.096253036e+01 7.150424823e+01 7.150424816e+01 6.885950161e+00 6.885950146e+00 8.962959768e+01 8.962959766e+01 1.84 3.703485139e+01 3.703485143e+01 6.568706638e+01 6.568706634e+01 5.796011540e+00 5.796011532e+00 8.199226579e+01 8.199226575e+01 1.86 3.340780170e+01 3.340780174e+01 6.054934537e+01 6.054934532e+01 4.868122564e+00 4.868122556e+00 7.506996451e+01 7.506996449e+01 1.88 3.006629586e+01 3.006629590e+01 5.598148949e+01 5.598148945e+01 4.076422743e+00 4.076422736e+00 6.880982845e+01 6.880982841e+01 1.90 2.699687164e+01 2.699687169e+01 5.188187728e+01 5.188187724e+01 3.397629160e+00 3.397629154e+00 6.316135060e+01 6.316135059e+01 1.92 2.418716474e+01 2.418716480e+01 4.816284803e+01 4.816284799e+01 2.812048790e+00 2.812048784e+00 5.807581676e+01 5.807581672e+01 1.94 2.162495921e+01 2.162495927e+01 4.475571868e+01 4.475571864e+01 2.304241041e+00 2.304241036e+00 5.350532369e+01 5.350532367e+01 1.96 1.929732161e+01 1.929732168e+01 4.161243221e+01 4.161243218e+01 1.862874874e+00 1.862874869e+00 4.940190378e+01 4.940190374e+01 1.98 1.719022639e+01 1.719022644e+01 3.870182499e+01 3.870182496e+01 1.479597448e+00 1.479597446e+00 4.571729816e+01 4.571729815e+01 2.00 1.528857101e+01 1.528857106e+01 3.600198746e+01 3.600198743e+01 1.147550323e+00 1.147550328e+00 4.240315505e+01 4.240315503e+01 2.02 1.357634499e+01 1.357634505e+01 3.349434563e+01 3.349434560e+01 8.606090241e-01 8.606090286e-01 3.941140337e+01 3.941140335e+01 2.04 1.203691239e+01 1.203691244e+01 3.116223335e+01 3.116223333e+01 6.134128241e-01 6.134128190e-01 3.669521712e+01 3.669521710e+01 2.06 1.065343221e+01 1.065343227e+01 2.899125461e+01 2.899125459e+01 4.014538018e-01 4.014538047e-01 3.421103381e+01 3.421103379e+01 2.08 9.409426169e+00 9.409426224e+00 2.696938402e+01 2.696938400e+01 2.209562498e-01 2.209562492e-01 3.192123776e+01 3.192123774e+01 2.10 8.289464214e+00 8.289464268e+00 2.508645381e+01 2.508645380e+01 6.857330656e-02 6.857330662e-02 2.979625890e+01 2.979625888e+01 2.12 7.279868665e+00 7.279868717e+00 2.333320495e+01 2.333320494e+01 -5.895914280e-02 -5.895914460e-02 2.781479083e+01 2.781479081e+01 2.14 6.369243123e+00 6.369243173e+00 2.170043189e+01 2.170043187e+01 -1.649911126e-01 -1.649911141e-01 2.596173765e+01 2.596173763e+01 2.16 5.548571193e+00 5.548571240e+00 2.017865087e+01 2.017865085e+01 -2.528798914e-01 -2.528798916e-01 2.422527819e+01 2.422527817e+01 2.18 4.810725404e+00 4.810725437e+00 1.875818333e+01 1.875818331e+01 -3.258394477e-01 -3.258394482e-01 2.259516846e+01 2.259516844e+01 2.20 4.149573314e+00 4.149573355e+00 1.742936338e+01 1.742936337e+01 -3.868441809e-01 -3.868441809e-01 2.106252208e+01 2.106252206e+01 2.22 3.559228941e+00 3.559228969e+00 1.618279878e+01 1.618279874e+01 -4.385548904e-01 -4.385548909e-01 1.961989946e+01 1.961989944e+01 2.24 3.033808014e+00 3.033808048e+00 1.500968878e+01 1.500968876e+01 -4.832418162e-01 -4.832418162e-01 1.826118494e+01 1.826118493e+01 2.26 2.567480963e+00 2.567480993e+00 1.390217407e+01 1.390217405e+01 -5.227122611e-01 -5.227122611e-01 1.698127269e+01 1.698127268e+01 2.28 2.154570671e+00 2.154570677e+00 1.285366293e+01 1.285366291e+01 -5.582621435e-01 -5.582621435e-01 1.577572566e+01 1.577572563e+01 2.30 1.789660803e+00 1.789660826e+00 1.185905165e+01 1.185905163e+01 -5.906777805e-01 -5.906777805e-01 1.464055907e+01 1.464055907e+01 2.32 1.467713600e+00 1.467713620e+00 1.091474785e+01 1.091474781e+01 -6.203113798e-01 -6.203113798e-01 1.357212844e+01 1.357212844e+01 2.34 1.184180107e+00 1.184180124e+00 1.001844389e+01 1.001844387e+01 -6.472313392e-01 -6.472313392e-01 1.256700686e+01 1.256700686e+01 2.36 9.350750436e-01 9.350750505e-01 9.168687178e+00 9.168687151e+00 -6.714057663e-01 -6.714057663e-01 1.162184100e+01 1.162184101e+01 2.38 7.169815347e-01 7.169815375e-01 8.364415187e+00 8.364415159e+00 -6.928409811e-01 -6.928409811e-01 1.073326072e+01 1.073326071e+01 2.40 5.269600353e-01 5.269600441e-01 7.604648544e+00 7.604648515e+00 -7.116178657e-01 -7.116178657e-01 9.897881526e+00 9.897881518e+00 2.42 3.623701983e-01 3.623702018e-01 6.888389257e+00 6.888389228e+00 -7.278549151e-01 -7.278549151e-01 9.112364282e+00 9.112364263e+00 2.44 2.206696767e-01 2.206696794e-01 6.214613582e+00 6.214613552e+00 -7.416736374e-01 -7.416736374e-01 8.373484493e+00 8.373484491e+00 2.46 9.928902964e-02 9.928903256e-02 5.582270423e+00 5.582270393e+00 -7.531896524e-01 -7.531896524e-01 7.678197630e+00 7.678197621e+00 2.48 -4.363604984e-03 -4.363602874e-03 4.990275365e+00 4.990275336e+00 -7.625124566e-01 -7.625124566e-01 7.023694615e+00 7.023694606e+00 2.50 -9.282135403e-02 -9.282135256e-02 4.437504783e+00 4.437504754e+00 -7.697458720e-01 -7.697458720e-01 6.407439432e+00 6.407439419e+00 2.52 -1.684859764e-01 -1.684859754e-01 3.922790721e+00 3.922790692e+00 -7.749884754e-01 -7.749884754e-01 5.827183761e+00 5.827183752e+00 2.54 -2.335779797e-01 -2.335779791e-01 3.444916700e+00 3.444916673e+00 -7.783340014e-01 -7.783340014e-01 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