# 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 = Hg3Zn # 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 A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 1.431325164e+04 nan nan 0.80 1.232195555e+04 nan nan 0.82 1.064275967e+04 nan nan 0.84 9.219897156e+03 nan nan 0.86 8.010713888e+03 1.343805850e+04 nan 0.88 6.982179835e+03 1.173532967e+04 1.385356397e+04 0.90 6.105716379e+03 1.027056915e+04 1.212121044e+04 0.92 5.356541891e+03 9.006190834e+03 1.063423457e+04 0.94 4.714089657e+03 7.915303544e+03 9.357394683e+03 0.96 4.160875689e+03 6.975253093e+03 8.259644777e+03 0.98 3.682752835e+03 6.164784500e+03 7.313804134e+03 1.00 3.267882928e+03 5.465285244e+03 6.496532896e+03 1.02 2.905650034e+03 4.860896459e+03 5.786288760e+03 1.04 2.587591476e+03 4.336915496e+03 5.163880778e+03 1.06 2.307645446e+03 3.879366017e+03 4.614902327e+03 1.08 2.060837177e+03 3.475876809e+03 4.129334082e+03 1.10 1.842670862e+03 3.117045025e+03 3.699337233e+03 1.12 1.649492641e+03 2.796939957e+03 3.318259868e+03 1.14 1.478604594e+03 2.511717383e+03 2.980421569e+03 1.16 1.327708756e+03 2.258099596e+03 2.680860707e+03 1.18 1.194459076e+03 2.032876941e+03 2.415002335e+03 1.20 1.076512616e+03 1.832865867e+03 2.178565377e+03 1.22 9.717539813e+02 1.654961094e+03 1.967747575e+03 1.24 8.784736612e+02 1.496331330e+03 1.779380940e+03 1.26 7.953502974e+02 1.354647858e+03 1.610996042e+03 1.28 7.212508033e+02 1.228105563e+03 1.460726832e+03 1.30 6.550709189e+02 1.115196575e+03 1.326959169e+03 1.32 5.957035226e+02 1.014533547e+03 1.208034835e+03 1.34 5.420927037e+02 9.248315941e+02 1.102178967e+03 1.36 4.933282950e+02 8.449127828e+02 1.007555972e+03 1.38 4.487279969e+02 7.736364657e+02 9.223791729e+02 1.40 4.078662472e+02 7.098213124e+02 8.450728875e+02 1.42 3.705109270e+02 6.522633339e+02 7.744446386e+02 1.44 3.364974926e+02 5.998369321e+02 7.097354021e+02 1.46 3.056544227e+02 5.516132976e+02 6.504839292e+02 1.48 2.777894200e+02 5.069303043e+02 5.963417162e+02 1.50 2.526883093e+02 4.653771943e+02 5.469724016e+02 1.52 2.301160648e+02 4.267182796e+02 5.020305849e+02 1.54 2.098206178e+02 3.908031430e+02 4.611672910e+02 1.56 1.915406897e+02 3.575074630e+02 4.240335406e+02 1.58 1.750186376e+02 3.267106314e+02 3.902766567e+02 1.60 1.600177649e+02 2.982940947e+02 3.595350403e+02 1.62 1.463399747e+02 2.721451535e+02 3.314440958e+02 1.64 1.338353235e+02 2.481596232e+02 3.056576261e+02 1.66 1.223961527e+02 2.262408353e+02 2.818764892e+02 1.68 1.119410909e+02 2.062944247e+02 2.598713043e+02 1.70 1.024037032e+02 1.882218797e+02 2.394846422e+02 1.72 9.372747427e+01 1.719168809e+02 2.206096788e+02 1.74 8.586046496e+01 1.572646080e+02 2.031620686e+02 1.76 7.875048568e+01 1.441421425e+02 1.870616396e+02 1.78 7.234328586e+01 1.324194182e+02 1.722262141e+02 1.80 6.658274025e+01 1.219608487e+02 1.585720497e+02 1.82 6.141155553e+01 1.126278141e+02 1.460160570e+02 1.84 5.677220536e+01 1.042820785e+02 1.344786075e+02 1.86 5.260800985e+01 9.678990006e+01 1.238864811e+02 1.88 4.886417245e+01 9.002618171e+01 1.141751308e+02 1.90 4.548850149e+01 8.387795897e+01 1.052891857e+02 1.92 4.243162940e+01 7.824730870e+01 9.718041344e+01 1.94 3.964692844e+01 7.305424563e+01 8.980367881e+01 1.96 3.709077287e+01 6.823861937e+01 8.311300262e+01 1.98 3.472360914e+01 6.375873717e+01 7.705957036e+01 2.00 3.251148627e+01 5.958626312e+01 7.159138431e+01 2.02 3.042737922e+01 5.570015990e+01 6.665349502e+01 2.04 2.845174706e+01 5.208254051e+01 6.218856062e+01 2.06 2.657186117e+01 4.871678760e+01 5.813786643e+01 2.08 2.478004758e+01 4.558704607e+01 5.444295840e+01 2.10 2.307167337e+01 4.267794022e+01 5.104796662e+01 2.12 2.144356236e+01 3.997411808e+01 4.790247750e+01 2.14 1.989305503e+01 3.745985889e+01 4.496442919e+01 2.16 1.841768623e+01 3.511898107e+01 4.220207753e+01 2.18 1.701514076e+01 3.293502077e+01 3.959400508e+01 2.20 1.568323780e+01 3.089154837e+01 3.712693579e+01 2.22 1.441991461e+01 2.897259021e+01 3.479251154e+01 2.24 1.322321103e+01 2.716315211e+01 3.258462109e+01 2.26 1.209125491e+01 2.544979814e+01 3.049785060e+01 2.28 1.102224821e+01 2.382119948e+01 2.852688375e+01 2.30 1.001445391e+01 2.226851495e+01 2.666643336e+01 2.32 9.066183538e+00 2.078545466e+01 2.491129481e+01 2.34 8.175785401e+00 1.936793477e+01 2.325639903e+01 2.36 7.341633447e+00 1.801339233e+01 2.169685529e+01 2.38 6.562116741e+00 1.672002880e+01 2.022797004e+01 2.40 5.835629622e+00 1.548629912e+01 1.884522495e+01 2.42 5.160562547e+00 1.431073384e+01 1.754421071e+01 2.44 4.535293530e+00 1.319192245e+01 1.632053757e+01 2.46 3.958180486e+00 1.212851106e+01 1.516976491e+01 2.48 3.427554267e+00 1.111919377e+01 1.408738546e+01 2.50 2.941712613e+00 1.016270361e+01 1.306886158e+01 2.52 2.498915061e+00 9.257803832e+00 1.210968649e+01 2.54 2.097378903e+00 8.403279450e+00 1.120545817e+01 2.56 1.735276287e+00 7.597929179e+00 1.035196635e+01 2.58 1.410732578e+00 6.840557677e+00 9.545289291e+00 2.60 1.121826084e+00 6.129968128e+00 8.781891861e+00 2.62 8.665892628e-01 5.464955203e+00 8.058712475e+00 2.64 6.430115183e-01 4.844298231e+00 7.373220670e+00 2.66 4.490436923e-01 4.266755182e+00 6.723428500e+00 2.68 2.826043310e-01 3.731056632e+00 6.107841523e+00 2.70 1.415878026e-01 3.235900661e+00 5.525351819e+00 2.72 2.387429897e-02 2.779948040e+00 4.975095591e+00 2.74 -7.265827708e-02 2.361818313e+00 4.456318938e+00 2.76 -1.501205867e-01 1.980086508e+00 3.968292007e+00 2.78 -2.105964008e-01 1.633280892e+00 3.510280570e+00 2.80 -2.561255949e-01 1.319881499e+00 3.081546757e+00 2.82 -2.886858544e-01 1.038319996e+00 2.681351265e+00 2.84 -3.101734531e-01 7.869807353e-01 2.308951212e+00 2.86 -3.223835757e-01 5.642032425e-01 1.963597052e+00 2.88 -3.269907906e-01 3.682862876e-01 1.644529590e+00 2.90 -3.255304242e-01 1.974936850e-01 1.350977199e+00 2.92 -3.193817597e-01 5.006196859e-02 1.082153244e+00 2.94 -3.097541642e-01 -7.578994431e-02 8.372537377e-01 2.96 -2.976774346e-01 -1.818490115e-01 6.154552556e-01 2.98 -2.839978024e-01 -2.698942217e-01 4.159131245e-01 3.00 -2.693810912e-01 -3.416807064e-01 2.377599212e-01 3.02 -2.543243529e-01 -3.989219846e-01 8.010431558e-02 3.04 -2.391767611e-01 -4.432706861e-01 -5.796973713e-02 3.06 -2.241694013e-01 -4.762983150e-01 -1.774033584e-01 3.08 -2.094517302e-01 -4.994748989e-01 -2.791626978e-01 3.10 -1.951299814e-01 -5.141497069e-01 -3.642383846e-01 3.12 -1.813003084e-01 -5.215346033e-01 -4.336444624e-01 3.14 -1.680684427e-01 -5.226919709e-01 -4.884167638e-01 3.16 -1.555500860e-01 -5.185293960e-01 -5.296106866e-01 3.18 -1.438532295e-01 -5.098032651e-01 -5.582983538e-01 3.20 -1.330525071e-01 -4.971328451e-01 -5.755651103e-01 3.22 -1.231694446e-01 -4.810250149e-01 -5.825053514e-01 3.24 -1.141661742e-01 -4.619074777e-01 -5.802176753e-01 3.26 -1.059506399e-01 -4.401653638e-01 -5.697993466e-01 3.28 -9.838899995e-02 -4.161738637e-01 -5.523401090e-01 3.30 -9.132343651e-02 -3.903198984e-01 -5.289153671e-01 3.32 -8.459418885e-02 -3.630100609e-01 -5.005788024e-01 3.34 -7.806312788e-02 -3.346678202e-01 -4.683544889e-01 3.36 -7.163415994e-02 -3.057249869e-01 -4.332286206e-01 3.38 -6.526451813e-02 -2.766101702e-01 -3.961409740e-01 3.40 -5.896243445e-02 -2.477363792e-01 -3.579762563e-01 3.42 -5.277205794e-02 -2.194908586e-01 -3.195555158e-01 3.44 -4.675355731e-02 -1.922282691e-01 -2.816278175e-01 3.46 -4.096835249e-02 -1.662658134e-01 -2.448624009e-01 3.48 -3.547274483e-02 -1.418789516e-01 -2.098415574e-01 3.50 -3.031611184e-02 -1.192973836e-01 -1.770544770e-01 3.52 -2.554009302e-02 -9.870140269e-02 -1.468923271e-01 3.54 -2.117786481e-02 -8.021880752e-02 -1.196448362e-01 3.56 -1.725346787e-02 -6.392260233e-02 -9.549867591e-02 3.58 -1.378122975e-02 -4.982976691e-02 -7.453795842e-02 3.60 -1.076533849e-02 -3.790143045e-02 -5.674720308e-02 3.62 -8.199633637e-03 -2.804483312e-02 -4.201716321e-02 3.64 -6.067691296e-03 -2.011748324e-02 -3.015392472e-02 3.66 -4.343285281e-03 -1.393388380e-02 -2.089164629e-02 3.68 -2.991304578e-03 -9.275062530e-03 -1.390913807e-02 3.70 -1.969191538e-03 -5.900836905e-03 -8.850081488e-03 3.72 -1.228929947e-03 -3.564238169e-03 -5.346003671e-03 3.74 -7.195506254e-04 -2.026828354e-03 -3.040150248e-03 3.76 -3.900312580e-04 -1.072929772e-03 -1.609374428e-03 3.78 -1.923510938e-04 -5.204018323e-04 -7.805991771e-04 3.80 -8.433892396e-05 -2.260274434e-04 -3.390406857e-04 3.82 -3.186456757e-05 -8.506392866e-05 -1.275958477e-04 3.84 -9.931732119e-06 -2.648747504e-05 -3.973120987e-05 3.86 -2.399225797e-06 -6.397952470e-06 -9.596928618e-06 3.88 -4.094116414e-07 -1.091764381e-06 -1.637646570e-06 3.90 -4.272820115e-08 -1.139418697e-07 -1.709128046e-07 3.92 -2.152663574e-09 -5.740436197e-09 -8.610654295e-09 3.94 -3.448216569e-11 -9.195244185e-11 -1.379286628e-10 3.96 -7.793539088e-14 -2.078277090e-13 -3.117415635e-13 3.98 -4.033124535e-18 -1.075499876e-17 -1.613249814e-17 4.00 -2.972405702e-26 -7.926415206e-26 -1.188962281e-25 4.02 -1.302264461e-47 -3.472705230e-47 -5.209057845e-47 4.04 -1.605867775e-254 -4.282314067e-254 -6.423471102e-254 4.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.18 0.000000000e+00 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