# 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 = Hg3Te # 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 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 1.453986336e+04 nan nan 0.88 1.266637742e+04 nan nan 0.90 1.107576956e+04 nan nan 0.92 9.719458260e+03 nan nan 0.94 8.556803156e+03 1.440806700e+04 nan 0.96 7.555386208e+03 1.269000367e+04 1.504091455e+04 0.98 6.687610083e+03 1.120970351e+04 1.331337989e+04 1.00 5.931800977e+03 9.929626614e+03 1.182205680e+04 1.02 5.271270756e+03 8.819394813e+03 1.052872627e+04 1.04 4.691506677e+03 7.856960589e+03 9.398073378e+03 1.06 4.180611320e+03 7.022335131e+03 8.399130073e+03 1.08 3.729901027e+03 6.294159107e+03 7.510509995e+03 1.10 3.332173168e+03 5.651432972e+03 6.719662149e+03 1.12 2.980454116e+03 5.077606629e+03 6.016921309e+03 1.14 2.668510263e+03 4.562898288e+03 5.392955008e+03 1.16 2.391588110e+03 4.101939512e+03 4.839122535e+03 1.18 2.146152689e+03 3.690376029e+03 4.348116528e+03 1.20 1.928869257e+03 3.323798018e+03 3.913444872e+03 1.22 1.736341555e+03 2.997579795e+03 3.528677921e+03 1.24 1.565388598e+03 2.706851826e+03 3.187415708e+03 1.26 1.413301599e+03 2.446825499e+03 2.883721431e+03 1.28 1.277901057e+03 2.213452506e+03 2.612834101e+03 1.30 1.157373947e+03 2.003847246e+03 2.371421593e+03 1.32 1.050066574e+03 1.815995549e+03 2.156905876e+03 1.34 9.544158580e+02 1.648243370e+03 1.966673701e+03 1.36 8.689150347e+02 1.499101384e+03 1.797894067e+03 1.38 7.920961287e+02 1.367076034e+03 1.647592234e+03 1.40 7.226046151e+02 1.250484755e+03 1.512774866e+03 1.42 6.593492241e+02 1.147401604e+03 1.390631192e+03 1.44 6.016170370e+02 1.055720978e+03 1.278839700e+03 1.46 5.490083389e+02 9.733057888e+02 1.175858249e+03 1.48 5.012274924e+02 8.982067605e+02 1.080884161e+03 1.50 4.579665216e+02 8.288817790e+02 9.934619625e+02 1.52 4.188963731e+02 7.642937162e+02 9.131912999e+02 1.54 3.836747771e+02 7.038504689e+02 8.396765824e+02 1.56 3.519491685e+02 6.472641732e+02 7.725250913e+02 1.58 3.233524302e+02 5.943843994e+02 7.113278645e+02 1.60 2.975003751e+02 5.450942707e+02 6.556321118e+02 1.62 2.740033363e+02 4.992856666e+02 6.049284364e+02 1.64 2.524924169e+02 4.568585283e+02 5.586609418e+02 1.66 2.326544032e+02 4.177189861e+02 5.162558380e+02 1.68 2.142641346e+02 3.817724325e+02 4.771663437e+02 1.70 1.971906741e+02 3.489149148e+02 4.409268602e+02 1.72 1.813635109e+02 3.190277033e+02 4.071953566e+02 1.74 1.667303440e+02 2.919753480e+02 3.757543452e+02 1.76 1.532390576e+02 2.676049947e+02 3.464644126e+02 1.78 1.408344887e+02 2.457462531e+02 3.192136322e+02 1.80 1.294584035e+02 2.262117898e+02 2.938987499e+02 1.82 1.190500890e+02 2.087989438e+02 2.704222751e+02 1.84 1.095472542e+02 1.932927978e+02 2.486915301e+02 1.86 1.008870648e+02 1.794710232e+02 2.286198455e+02 1.88 9.300709455e+01 1.671105784e+02 2.101287999e+02 1.90 8.584583534e+01 1.559955130e+02 1.931488108e+02 1.92 7.934252772e+01 1.459243474e+02 1.776166655e+02 1.94 7.343657990e+01 1.367155204e+02 1.634705643e+02 1.96 6.806743949e+01 1.282114016e+02 1.506451704e+02 1.98 6.317557321e+01 1.202837356e+02 1.390689382e+02 2.00 5.870413023e+01 1.128403733e+02 1.286633861e+02 2.02 5.460036184e+01 1.058261475e+02 1.193429735e+02 2.04 5.081619605e+01 9.921268121e+01 1.110152016e+02 2.06 4.730797548e+01 9.298289796e+01 1.035810210e+02 2.08 4.403621555e+01 8.712125767e+01 9.693580026e+01 2.10 4.096657522e+01 8.161138821e+01 9.097114001e+01 2.12 3.807192006e+01 7.643591504e+01 8.557787721e+01 2.14 3.533362103e+01 7.157647304e+01 8.065052721e+01 2.16 3.274047636e+01 6.701380258e+01 7.609302565e+01 2.18 3.028573174e+01 6.272795562e+01 7.182495324e+01 2.20 2.796443252e+01 5.869863804e+01 6.778649960e+01 2.22 2.577224740e+01 5.490569671e+01 6.393986143e+01 2.24 2.370498795e+01 5.132974731e+01 6.026556222e+01 2.26 2.175836203e+01 4.795288918e+01 5.675495137e+01 2.28 1.992790838e+01 4.475939895e+01 5.340316726e+01 2.30 1.820899303e+01 4.173624307e+01 5.020589793e+01 2.32 1.659681755e+01 3.887321097e+01 4.715881542e+01 2.34 1.508644303e+01 3.616254503e+01 4.425753344e+01 2.36 1.367283474e+01 3.359813076e+01 4.149757451e+01 2.38 1.235092977e+01 3.117456235e+01 3.887433915e+01 2.40 1.111572943e+01 2.888648339e+01 3.638308275e+01 2.42 9.962413193e+00 2.672833704e+01 3.401890070e+01 2.44 8.886465429e+00 2.469434924e+01 3.177672019e+01 2.46 7.883797886e+00 2.277855724e+01 2.965130639e+01 2.48 6.950841398e+00 2.097485067e+01 2.763728622e+01 2.50 6.084575119e+00 1.927703465e+01 2.572918385e+01 2.52 5.282467935e+00 1.767891645e+01 2.392148222e+01 2.54 4.542331661e+00 1.617441830e+01 2.220870505e+01 2.56 3.862129184e+00 1.475771419e+01 2.058551243e+01 2.58 3.239813100e+00 1.342338340e+01 1.904681981e+01 2.60 2.673250224e+00 1.216656528e+01 1.758791823e+01 2.62 2.160215464e+00 1.098309025e+01 1.620458622e+01 2.64 1.698401353e+00 9.869553614e+00 1.489317061e+01 2.66 1.285422067e+00 8.823298837e+00 1.365061380e+01 2.68 9.188167812e-01 7.842292202e+00 1.247440866e+01 2.70 5.960550019e-01 6.924907706e+00 1.136247926e+01 2.72 3.145443323e-01 6.069686992e+00 1.031301233e+01 2.74 7.164063921e-02 5.275159666e+00 9.324290001e+00 2.76 -1.353391988e-01 4.539767021e+00 8.394576238e+00 2.78 -3.091020115e-01 3.861854362e+00 7.522073725e+00 2.80 -4.523605775e-01 3.239674602e+00 6.704923491e+00 2.82 -5.678135516e-01 2.671385525e+00 5.941213653e+00 2.84 -6.581233641e-01 2.155045927e+00 5.228988006e+00 2.86 -7.258925402e-01 1.688613090e+00 4.566257094e+00 2.88 -7.736390544e-01 1.269942020e+00 3.951013177e+00 2.90 -8.037715830e-01 8.967864666e-01 3.381247877e+00 2.92 -8.185657633e-01 5.668026255e-01 2.854974139e+00 2.94 -8.201428663e-01 2.775549981e-01 2.370249510e+00 2.96 -8.104525840e-01 2.652531034e-02 1.925200962e+00 2.98 -7.912618795e-01 -1.888755181e-01 1.518047648e+00 3.00 -7.641519559e-01 -3.712919536e-01 1.147119792e+00 3.02 -7.305252078e-01 -5.234048984e-01 8.108687344e-01 3.04 -6.916233288e-01 -6.479089216e-01 5.078654863e-01 3.06 -6.485563097e-01 -7.474859989e-01 2.367845667e-01 3.08 -6.023397429e-01 -8.247756218e-01 -3.627233558e-03 3.10 -5.539347877e-01 -8.823419973e-01 -2.145927276e-01 3.12 -5.042821524e-01 -9.226390768e-01 -3.973483478e-01 3.14 -4.543201638e-01 -9.479747076e-01 -5.531787745e-01 3.16 -4.049796464e-01 -9.604757380e-01 -6.834335874e-01 3.18 -3.571560335e-01 -9.620565453e-01 -7.895264675e-01 3.20 -3.116689986e-01 -9.543941176e-01 -8.729263887e-01 3.22 -2.692242904e-01 -9.389133999e-01 -9.351498538e-01 3.24 -2.303862071e-01 -9.167868744e-01 -9.777556156e-01 3.26 -1.955593607e-01 -8.889519493e-01 -1.002339569e+00 3.28 -1.649761706e-01 -8.561481854e-01 -1.010528676e+00 3.30 -1.386898062e-01 -8.189731996e-01 -1.003973740e+00 3.32 -1.165743993e-01 -7.779510446e-01 -9.843410190e-01 3.34 -9.833499295e-02 -7.336007497e-01 -9.533026402e-01 3.36 -8.352988620e-02 -6.864881562e-01 -9.125258694e-01 3.38 -7.160761612e-02 -6.372458997e-01 -8.636612808e-01 3.40 -6.195917049e-02 -5.865584270e-01 -8.083298940e-01 3.42 -5.398243491e-02 -5.351273103e-01 -7.481094274e-01 3.44 -4.715009572e-02 -4.836403777e-01 -6.845198271e-01 3.46 -4.106558282e-02 -4.327549378e-01 -6.190082897e-01 3.48 -3.548843453e-02 -3.830888985e-01 -5.529340394e-01 3.50 -3.031745130e-02 -3.352132784e-01 -4.875531732e-01 3.52 -2.554013348e-02 -2.896446668e-01 -4.240039245e-01 3.54 -2.117786500e-02 -2.468376814e-01 -3.632927415e-01 3.56 -1.725346787e-02 -2.071776064e-01 -3.062816114e-01 3.58 -1.378122975e-02 -1.709734347e-01 -2.536770872e-01 3.60 -1.076533849e-02 -1.384515899e-01 -2.060215122e-01 3.62 -8.199633637e-03 -1.097506669e-01 -1.636869557e-01 3.64 -6.067691296e-03 -8.491760743e-02 -1.268724192e-01 3.66 -4.343285281e-03 -6.390582255e-02 -9.560491865e-02 3.68 -2.991304578e-03 -4.657587438e-02 -6.974511890e-02 3.70 -1.969191538e-03 -3.269943112e-02 -4.899826819e-02 3.72 -1.228929947e-03 -2.196726952e-02 -3.293123249e-02 3.74 -7.195506254e-04 -1.400206808e-02 -2.099638029e-02 3.76 -3.900312580e-04 -8.376521065e-03 -1.256280428e-02 3.78 -1.923510938e-04 -4.636794575e-03 -6.954707993e-03 3.80 -8.433892396e-05 -2.330426594e-03 -3.495545784e-03 3.82 -3.186456757e-05 -1.036397024e-03 -1.554581866e-03 3.84 -9.931732119e-06 -3.934150884e-04 -5.901212731e-04 3.86 -2.399225797e-06 -1.210214363e-04 -1.815320727e-04 3.88 -4.094116414e-07 -2.791311488e-05 -4.186966986e-05 3.90 -4.272820115e-08 -4.273512724e-06 -6.410269058e-06 3.92 -2.152663574e-09 -3.547558087e-07 -5.321337129e-07 3.94 -3.448216569e-11 -1.111571081e-08 -1.667356622e-08 3.96 -7.793539088e-14 -6.410598255e-11 -9.615897382e-11 3.98 -4.033124535e-18 -1.304244826e-14 -1.956367239e-14 4.00 -2.972405702e-26 -7.476371991e-22 -1.121455799e-21 4.02 -1.302264461e-47 -1.629084198e-42 -2.443626297e-42 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 0.000000000e+00 0.000000000e+00 4.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.22 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.24 0.000000000e+00 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