# 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 = HgSe # 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 2.345260275e+04 2.345260241e+04 nan nan 0.72 nan nan nan nan 1.979331229e+04 1.979331209e+04 nan nan 0.74 nan nan nan nan 1.676118508e+04 1.676118480e+04 nan nan 0.76 nan nan nan nan 1.424914845e+04 1.424914830e+04 nan nan 0.78 nan nan nan nan 1.217091575e+04 1.217091555e+04 nan nan 0.80 nan nan nan nan 1.044874917e+04 1.044874894e+04 nan nan 0.82 2.127448870e+04 2.127448883e+04 nan nan 9.011501638e+03 9.011501517e+03 nan nan 0.84 1.844272189e+04 1.844272208e+04 nan nan 7.800532689e+03 7.800532583e+03 nan nan 0.86 1.603794017e+04 1.603794034e+04 nan nan 6.775309347e+03 6.775309253e+03 nan nan 0.88 1.397481565e+04 1.397481575e+04 2.357190670e+04 2.357190617e+04 5.901660725e+03 5.901660643e+03 nan nan 0.90 1.218829597e+04 1.218829611e+04 2.057091924e+04 2.057091877e+04 5.150833219e+03 5.150833147e+03 2.277442400e+04 2.277442345e+04 0.92 1.064010702e+04 1.064010715e+04 1.798616463e+04 1.798616420e+04 4.502292532e+03 4.502292468e+03 1.997718916e+04 1.997718867e+04 0.94 9.304557292e+03 9.304557358e+03 1.576019426e+04 1.576019388e+04 3.940316846e+03 3.940316789e+03 1.757889526e+04 1.757889490e+04 0.96 8.157086740e+03 8.157086825e+03 1.384234279e+04 1.384234245e+04 3.452902260e+03 3.452902227e+03 1.551079504e+04 1.551079472e+04 0.98 7.173436363e+03 7.173436430e+03 1.219146791e+04 1.219146760e+04 3.031187551e+03 3.031187522e+03 1.371315380e+04 1.371315351e+04 1.00 6.329255796e+03 6.329255868e+03 1.077478971e+04 1.077478943e+04 2.667720904e+03 2.667720878e+03 1.214150180e+04 1.214150154e+04 1.02 5.601956875e+03 5.601956942e+03 9.560826240e+03 9.560825986e+03 2.354960218e+03 2.354960194e+03 1.076562926e+04 1.076562895e+04 1.04 4.973541900e+03 4.973541962e+03 8.515693606e+03 8.515693374e+03 2.084899296e+03 2.084899276e+03 9.562226560e+03 9.562226341e+03 1.06 4.429054722e+03 4.429054780e+03 7.606088446e+03 7.606088234e+03 1.849713625e+03 1.849713607e+03 8.509786531e+03 8.509786331e+03 1.08 3.954651372e+03 3.954651418e+03 6.805223424e+03 6.805223230e+03 1.642946132e+03 1.642946116e+03 7.587994256e+03 7.587994074e+03 1.10 3.538960219e+03 3.538960269e+03 6.096218336e+03 6.096218149e+03 1.460394830e+03 1.460394814e+03 6.778732807e+03 6.778732641e+03 1.12 3.174034370e+03 3.174034410e+03 5.468421728e+03 5.468421637e+03 1.299467914e+03 1.299467906e+03 6.066595250e+03 6.066595057e+03 1.14 2.854062330e+03 2.854062367e+03 4.912640426e+03 4.912640342e+03 1.158083563e+03 1.158083557e+03 5.438515773e+03 5.438515634e+03 1.16 2.573301257e+03 2.573301291e+03 4.419718187e+03 4.419718043e+03 1.034131365e+03 1.034131343e+03 4.882940163e+03 4.882939971e+03 1.18 2.325463006e+03 2.325463039e+03 3.980693130e+03 3.980693058e+03 9.253223437e+02 9.253223251e+02 4.389845289e+03 4.389845194e+03 1.20 2.104246739e+03 2.104246769e+03 3.587345859e+03 3.587345792e+03 8.293299726e+02 8.293299678e+02 3.951217568e+03 3.951217480e+03 1.22 1.904254795e+03 1.904254823e+03 3.232892284e+03 3.232892173e+03 7.441076985e+02 7.441076940e+02 3.561036999e+03 3.561036949e+03 1.24 1.721806764e+03 1.721806790e+03 2.912885369e+03 2.912885313e+03 6.682167445e+02 6.682167395e+02 3.214500719e+03 3.214500579e+03 1.26 1.554796390e+03 1.554796414e+03 2.624949675e+03 2.624949543e+03 6.007759283e+02 6.007759239e+02 2.907386170e+03 2.907386082e+03 1.28 1.401875303e+03 1.401875322e+03 2.367320040e+03 2.367319992e+03 5.410868831e+02 5.410868791e+02 2.635523811e+03 2.635523789e+03 1.30 1.262087560e+03 1.262087578e+03 2.138065817e+03 2.138065772e+03 4.884281065e+02 4.884281029e+02 2.394584465e+03 2.394584409e+03 1.32 1.134720327e+03 1.134720343e+03 1.935012484e+03 1.935012412e+03 4.420435489e+02 4.420435456e+02 2.180241035e+03 2.180240966e+03 1.34 1.019132161e+03 1.019132176e+03 1.755784132e+03 1.755784093e+03 4.011715787e+02 4.011715758e+02 1.988471382e+03 1.988471303e+03 1.36 9.146870272e+02 9.146870413e+02 1.597824733e+03 1.597824672e+03 3.650597092e+02 3.650597064e+02 1.815825465e+03 1.815825434e+03 1.38 8.207410403e+02 8.207410534e+02 1.458386591e+03 1.458386576e+03 3.329566577e+02 3.329566571e+02 1.659516504e+03 1.659516438e+03 1.40 7.366388579e+02 7.366388700e+02 1.334571174e+03 1.334571127e+03 3.041174167e+02 3.041174106e+02 1.517382875e+03 1.517382844e+03 1.42 6.617325963e+02 6.617326076e+02 1.223520312e+03 1.223520298e+03 2.778593532e+02 2.778593527e+02 1.387890079e+03 1.387890020e+03 1.44 5.953999679e+02 5.953999785e+02 1.122726329e+03 1.122726299e+03 2.536451215e+02 2.536451189e+02 1.269955497e+03 1.269955460e+03 1.46 5.370308812e+02 5.370308910e+02 1.030313528e+03 1.030313533e+03 2.311349057e+02 2.311349053e+02 1.162634611e+03 1.162634577e+03 1.48 4.859883055e+02 4.859883146e+02 9.450962298e+02 9.450962037e+02 2.101651172e+02 2.101651189e+02 1.064997467e+03 1.064997435e+03 1.50 4.415823328e+02 4.415823415e+02 8.663388775e+02 8.663388532e+02 1.906662740e+02 1.906662706e+02 9.761553071e+02 9.761552706e+02 1.52 4.030723216e+02 4.030723297e+02 7.934636532e+02 7.934636305e+02 1.725894883e+02 1.725894871e+02 8.952862243e+02 8.952861969e+02 1.54 3.696792192e+02 3.696792268e+02 7.259617160e+02 7.259617188e+02 1.558828333e+02 1.558828321e+02 8.216204116e+02 8.216203864e+02 1.56 3.405978340e+02 3.405978412e+02 6.634221665e+02 6.634221469e+02 1.404898006e+02 1.404897996e+02 7.544123014e+02 7.544122721e+02 1.58 3.150111324e+02 3.150111381e+02 6.055527794e+02 6.055527711e+02 1.263501894e+02 1.263501884e+02 6.929498082e+02 6.929497972e+02 1.60 2.921225488e+02 2.921225598e+02 5.521561597e+02 5.521561260e+02 1.134015568e+02 1.134015559e+02 6.365966328e+02 6.365966074e+02 1.62 2.712255804e+02 2.712255908e+02 5.030757090e+02 5.030757017e+02 1.015809114e+02 1.015809106e+02 5.848162722e+02 5.848162486e+02 1.64 2.517945808e+02 2.517945856e+02 4.581570453e+02 4.581570295e+02 9.082600891e+01 9.082600856e+01 5.371536151e+02 5.371535931e+02 1.66 2.335334356e+02 2.335334393e+02 4.172367561e+02 4.172367414e+02 8.107555552e+01 8.107555520e+01 4.932099960e+02 4.932099788e+02 1.68 2.163275540e+02 2.163275620e+02 3.801390725e+02 3.801390589e+02 7.226829463e+01 7.226829522e+01 4.526431077e+02 4.526430886e+02 1.70 2.001395244e+02 2.001395319e+02 3.466730546e+02 3.466730476e+02 6.434219323e+01 6.434219377e+01 4.151783990e+02 4.151783842e+02 1.72 1.849449353e+02 1.849449416e+02 3.166323756e+02 3.166323691e+02 5.723489624e+01 5.723489674e+01 3.806113039e+02 3.806112901e+02 1.74 1.707179047e+02 1.707179084e+02 2.897965596e+02 2.897965485e+02 5.088473008e+01 5.088472985e+01 3.487866772e+02 3.487866725e+02 1.76 1.574297919e+02 1.574297954e+02 2.659304692e+02 2.659304589e+02 4.523067453e+01 4.523067496e+01 3.195719129e+02 3.195719034e+02 1.78 1.450490396e+02 1.450490428e+02 2.447804692e+02 2.447804638e+02 4.021070824e+01 4.021070793e+01 2.928419176e+02 2.928419087e+02 1.80 1.335412170e+02 1.335412201e+02 2.260690859e+02 2.260690808e+02 3.575948390e+01 3.575948361e+01 2.684707832e+02 2.684707750e+02 1.82 1.228693042e+02 1.228693070e+02 2.094934089e+02 2.094934003e+02 3.180755036e+01 3.180755009e+01 2.463275679e+02 2.463275622e+02 1.84 1.129941901e+02 1.129941928e+02 1.947317397e+02 1.947317315e+02 2.828331991e+01 2.828331965e+01 2.262760253e+02 2.262760181e+02 1.86 1.038752865e+02 1.038752890e+02 1.814593814e+02 1.814593770e+02 2.511719372e+01 2.511719349e+01 2.081751674e+02 2.081751636e+02 1.88 9.547104703e+01 9.547104940e+01 1.693728393e+02 1.693728351e+02 2.224707130e+01 2.224707108e+01 1.918795486e+02 1.918795402e+02 1.90 8.773911722e+01 8.773911899e+01 1.582184571e+02 1.582184501e+02 1.962404197e+01 1.962404177e+01 1.772394659e+02 1.772394624e+02 1.92 8.063594279e+01 8.063594446e+01 1.478146357e+02 1.478146313e+02 1.721576428e+01 1.721576417e+01 1.641011662e+02 1.641011600e+02 1.94 7.411606332e+01 7.411606490e+01 1.380528486e+02 1.380528445e+02 1.500475149e+01 1.500475139e+01 1.523068459e+02 1.523068429e+02 1.96 6.813175297e+01 6.813175484e+01 1.288735885e+02 1.288735845e+02 1.298180734e+01 1.298180725e+01 1.416954059e+02 1.416953994e+02 1.98 6.263354329e+01 6.263354435e+01 1.202373353e+02 1.202373315e+02 1.113970020e+01 1.113970012e+01 1.321050836e+02 1.321050809e+02 2.00 5.757142099e+01 5.757142233e+01 1.121120014e+02 1.121119978e+02 9.470944541e+00 9.470944464e+00 1.233786913e+02 1.233786877e+02 2.02 5.289620917e+01 5.289621043e+01 1.044718056e+02 1.044718023e+02 7.967686103e+00 7.967686034e+00 1.153714853e+02 1.153714828e+02 2.04 4.856087678e+01 4.856087797e+01 9.729674190e+01 9.729673872e+01 6.621708292e+00 6.621708230e+00 1.079606515e+02 1.079606483e+02 2.06 4.452188777e+01 4.452188889e+01 9.057052884e+01 9.057052583e+01 5.424420147e+00 5.424420228e+00 1.010529582e+02 1.010529560e+02 2.08 4.074099896e+01 4.074100002e+01 8.427796442e+01 8.427796158e+01 4.366855009e+00 4.366854991e+00 9.458624295e+01 9.458624007e+01 2.10 3.718762859e+01 3.718762960e+01 7.840309986e+01 7.840309718e+01 3.439680983e+00 3.439681045e+00 8.852233114e+01 8.852232822e+01 2.12 3.384069142e+01 3.384069236e+01 7.292862015e+01 7.292861762e+01 2.633228148e+00 2.633228201e+00 8.283480125e+01 8.283479914e+01 2.14 3.068811311e+01 3.068811399e+01 6.783575719e+01 6.783575481e+01 1.937533385e+00 1.937533322e+00 7.749994941e+01 7.749994735e+01 2.16 2.772366245e+01 2.772366327e+01 6.310431202e+01 6.310430978e+01 1.342408884e+00 1.342408922e+00 7.249436616e+01 7.249436422e+01 2.18 2.494319402e+01 2.494319479e+01 5.871275902e+01 5.871275691e+01 8.375395267e-01 8.375395188e-01 6.779524064e+01 6.779523880e+01 2.20 2.234270857e+01 2.234270929e+01 5.463845438e+01 5.463845330e+01 4.126121471e-01 4.126121480e-01 6.338083297e+01 6.338083123e+01 2.22 1.991800653e+01 1.991800702e+01 5.085796691e+01 5.085796381e+01 5.748109856e-02 5.748100812e-02 5.923075117e+01 5.923074952e+01 2.24 1.766466354e+01 1.766466416e+01 4.734751671e+01 4.734751575e+01 -2.376354574e-01 -2.376354801e-01 5.532596296e+01 5.532596141e+01 2.26 1.557800361e+01 1.557800417e+01 4.408352712e+01 4.408352621e+01 -4.819408752e-01 -4.819408748e-01 5.164861848e+01 5.164861701e+01 2.28 1.365307221e+01 1.365307272e+01 4.104318398e+01 4.104318313e+01 -6.838566045e-01 -6.838566169e-01 4.818192988e+01 4.818192849e+01 2.30 1.188461471e+01 1.188461518e+01 3.820494126e+01 3.820494046e+01 -8.508699285e-01 -8.508699400e-01 4.491034449e+01 4.491034317e+01 2.32 1.026705870e+01 1.026705912e+01 3.554883490e+01 3.554883335e+01 -9.894757274e-01 -9.894757351e-01 4.181997360e+01 4.181997235e+01 2.34 8.794501464e+00 8.794501753e+00 3.305653683e+01 3.305653611e+01 -1.105229553e+00 -1.105229555e+00 3.889899803e+01 3.889899844e+01 2.36 7.460703080e+00 7.460703428e+00 3.071120973e+01 3.071120980e+01 -1.202872272e+00 -1.202872273e+00 3.613780705e+01 3.613780744e+01 2.38 6.259086814e+00 6.259086892e+00 2.849736549e+01 2.849736354e+01 -1.286428760e+00 -1.286428761e+00 3.352873477e+01 3.352873399e+01 2.40 5.182745466e+00 5.182745741e+00 2.640097540e+01 2.640097479e+01 -1.359196059e+00 -1.359196059e+00 3.106543563e+01 3.106543489e+01 2.42 4.224458863e+00 4.224459044e+00 2.440988485e+01 2.440988428e+01 -1.423649374e+00 -1.423649375e+00 2.874213001e+01 2.874212898e+01 2.44 3.376718571e+00 3.376718676e+00 2.251426728e+01 2.251426673e+01 -1.481385819e+00 -1.481385819e+00 2.655305014e+01 2.655305001e+01 2.46 2.631766015e+00 2.631766151e+00 2.070688407e+01 2.070688341e+01 -1.533187838e+00 -1.533187838e+00 2.449225857e+01 2.449225906e+01 2.48 1.981643016e+00 1.981643132e+00 1.898298041e+01 1.898297978e+01 -1.579220416e+00 -1.579220416e+00 2.255368648e+01 2.255368636e+01 2.50 1.418256745e+00 1.418256844e+00 1.733978568e+01 1.733978509e+01 -1.619330477e+00 -1.619330477e+00 2.073121683e+01 2.073121653e+01 2.52 9.334609444e-01 9.334610265e-01 1.577574835e+01 1.577574779e+01 -1.653354166e+00 -1.653354166e+00 1.901876999e+01 1.901876964e+01 2.54 5.191533543e-01 5.191534218e-01 1.428980263e+01 1.428980211e+01 -1.681301469e+00 -1.681301469e+00 1.741038176e+01 1.741038214e+01 2.56 1.673883684e-01 1.673884048e-01 1.288094136e+01 1.288094087e+01 -1.703356163e+00 -1.703356163e+00 1.590027009e+01 1.590026970e+01 2.58 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