# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Zhou-X-W-Doty-F-P-Yang-P--Li-Na-K-Rb-Cs-F-Cl-Br-I # implementation = 2011--Zhou-X-W--Li-Na-K-Rb-Cs-F-Cl-Br-I--LAMMPS--ipr1 # composition = ClId3 # 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 nan nan nan 0.88 nan nan nan 0.90 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 nan nan nan 1.02 nan nan nan 1.04 nan nan nan 1.06 nan nan nan 1.08 nan nan nan 1.10 nan nan nan 1.12 nan nan nan 1.14 nan nan nan 1.16 1.735550945e+03 nan nan 1.18 1.632603082e+03 nan nan 1.20 1.536735598e+03 nan nan 1.22 1.447371176e+03 nan nan 1.24 1.363994614e+03 nan nan 1.26 1.286136333e+03 nan nan 1.28 1.213372008e+03 1.665906256e+03 nan 1.30 1.145313987e+03 1.575593848e+03 nan 1.32 1.081608693e+03 1.490957083e+03 1.651943488e+03 1.34 1.021931153e+03 1.411570140e+03 1.564965387e+03 1.36 9.659789242e+02 1.337057647e+03 1.483295713e+03 1.38 9.134792418e+02 1.267069683e+03 1.406557196e+03 1.40 8.641775393e+02 1.201274283e+03 1.334390159e+03 1.42 8.178504010e+02 1.139380930e+03 1.266473227e+03 1.44 7.742925509e+02 1.081117740e+03 1.202515524e+03 1.46 7.333097018e+02 1.026232881e+03 1.142241768e+03 1.48 6.947288605e+02 9.744873802e+02 1.085400677e+03 1.50 6.583915621e+02 9.256774318e+02 1.031768328e+03 1.52 6.241474190e+02 8.796081128e+02 9.811334405e+02 1.54 5.918648874e+02 8.361003555e+02 9.332992539e+02 1.56 5.614193217e+02 7.949910184e+02 8.880908747e+02 1.58 5.326920639e+02 7.561291952e+02 8.453419593e+02 1.60 5.055675150e+02 7.193797161e+02 8.048986835e+02 1.62 4.799500722e+02 6.846147461e+02 7.666151626e+02 1.64 4.557446537e+02 6.517132659e+02 7.303638038e+02 1.66 4.328595679e+02 6.205602727e+02 6.960166100e+02 1.68 4.112112387e+02 5.910499104e+02 6.634588826e+02 1.70 3.907232999e+02 5.630821393e+02 6.325757137e+02 1.72 3.713254751e+02 5.365653097e+02 6.032730988e+02 1.74 3.529502366e+02 5.114142724e+02 5.754552744e+02 1.76 3.355348932e+02 4.875452011e+02 5.490357298e+02 1.78 3.190221848e+02 4.648791158e+02 5.239331213e+02 1.80 3.033578445e+02 4.433446776e+02 5.000698853e+02 1.82 2.884972989e+02 4.228763756e+02 4.773781494e+02 1.84 2.743950216e+02 4.034132974e+02 4.557947430e+02 1.86 2.610093862e+02 3.848998380e+02 4.352588216e+02 1.88 2.483001679e+02 3.672853517e+02 4.157141057e+02 1.90 2.362340875e+02 3.505213059e+02 3.971063388e+02 1.92 2.247758126e+02 3.345623838e+02 3.793858517e+02 1.94 2.138949927e+02 3.193665362e+02 3.625053586e+02 1.96 2.035623765e+02 3.048951233e+02 3.464236074e+02 1.98 1.937491406e+02 2.911120694e+02 3.311001421e+02 2.00 1.844263126e+02 2.779823796e+02 3.164952705e+02 2.02 1.755689802e+02 2.654704835e+02 3.025717578e+02 2.04 1.671535241e+02 2.535468813e+02 2.892933210e+02 2.06 1.591559776e+02 2.421826723e+02 2.766275632e+02 2.08 1.515528602e+02 2.313517366e+02 2.645452237e+02 2.10 1.443228623e+02 2.210270329e+02 2.530158570e+02 2.12 1.374465107e+02 2.111827969e+02 2.420120654e+02 2.14 1.309040308e+02 2.017948575e+02 2.315084681e+02 2.16 1.246773026e+02 1.928402104e+02 2.214813069e+02 2.18 1.187480059e+02 1.842989781e+02 2.119067990e+02 2.20 1.131009837e+02 1.761509940e+02 2.027624263e+02 2.22 1.077208128e+02 1.683766383e+02 1.940262798e+02 2.24 1.025931300e+02 1.609572461e+02 1.856784691e+02 2.26 9.770459136e+01 1.538744621e+02 1.777000451e+02 2.28 9.304282735e+01 1.471119913e+02 1.700725597e+02 2.30 8.859590208e+01 1.406536224e+02 1.627785476e+02 2.32 8.435381003e+01 1.344833914e+02 1.558008003e+02 2.34 8.030648159e+01 1.285851179e+02 1.491223143e+02 2.36 7.644527314e+01 1.229472284e+02 1.427318000e+02 2.38 7.276150278e+01 1.175562682e+02 1.366152808e+02 2.40 6.924663867e+01 1.123994776e+02 1.307597369e+02 2.42 6.589454201e+01 1.074649084e+02 1.251530666e+02 2.44 6.269806166e+01 1.027414053e+02 1.197840062e+02 2.46 5.964995783e+01 9.821760991e+01 1.146409507e+02 2.48 5.674433140e+01 9.388513375e+01 1.097154702e+02 2.50 5.397492526e+01 8.973501999e+01 1.049982853e+02 2.52 5.133564132e+01 8.575889200e+01 1.004805274e+02 2.54 4.882056215e+01 8.194900718e+01 9.615378160e+01 2.56 4.642393574e+01 7.829819932e+01 9.201001809e+01 2.58 4.414016512e+01 7.479981990e+01 8.804153723e+01 2.60 4.196192787e+01 7.144705128e+01 8.424076993e+01 2.62 3.988629575e+01 6.823446443e+01 8.060065136e+01 2.64 3.790838467e+01 6.515723104e+01 7.711282258e+01 2.66 3.602319808e+01 6.221012507e+01 7.377218149e+01 2.68 3.422578951e+01 5.938820637e+01 7.057281455e+01 2.70 3.251149525e+01 5.668623838e+01 6.750809552e+01 2.72 3.087679732e+01 5.409994668e+01 6.457219381e+01 2.74 2.931772364e+01 5.162563769e+01 6.175928224e+01 2.76 2.783058067e+01 4.925906700e+01 5.906379295e+01 2.78 2.641193973e+01 4.699514136e+01 5.647957031e+01 2.80 2.505862053e+01 4.483119704e+01 5.400222562e+01 2.82 2.376767249e+01 4.276332368e+01 5.162768027e+01 2.84 2.253635462e+01 4.078758117e+01 4.935136643e+01 2.86 2.136211439e+01 3.889970720e+01 4.716900030e+01 2.88 2.024256637e+01 3.709698389e+01 4.507656497e+01 2.90 1.917547118e+01 3.537586141e+01 4.307029213e+01 2.92 1.815871521e+01 3.373249199e+01 4.114664297e+01 2.94 1.719029154e+01 3.216359092e+01 3.930228877e+01 2.96 1.626828240e+01 3.066624577e+01 3.753409167e+01 2.98 1.539084333e+01 2.923717018e+01 3.583908592e+01 3.00 1.455618937e+01 2.787317363e+01 3.421428669e+01 3.02 1.376258321e+01 2.657116117e+01 3.265708824e+01 3.04 1.300790688e+01 2.532813473e+01 3.116513408e+01 3.06 1.229050973e+01 2.414119590e+01 2.973595888e+01 3.08 1.160939794e+01 2.300754967e+01 2.836719881e+01 3.10 1.096288743e+01 2.192450878e+01 2.705658008e+01 3.12 1.034932702e+01 2.088949831e+01 2.580126666e+01 3.14 9.766823728e+00 1.990006004e+01 2.459968329e+01 3.16 9.214094776e+00 1.895385618e+01 2.345009143e+01 3.18 8.689625063e+00 1.804856592e+01 2.235043728e+01 3.20 8.191873941e+00 1.718210663e+01 2.129873224e+01 3.22 7.719343921e+00 1.635267638e+01 2.029304714e+01 3.24 7.270584742e+00 1.555842107e+01 1.933150749e+01 3.26 6.844197999e+00 1.479761194e+01 1.841228973e+01 3.28 6.438769830e+00 1.406864126e+01 1.753347392e+01 3.30 6.052752355e+00 1.337001691e+01 1.669279489e+01 3.32 5.685356472e+00 1.270035589e+01 1.588941763e+01 3.34 5.335451190e+00 1.205837695e+01 1.512172765e+01 3.36 5.001941911e+00 1.144289269e+01 1.438808153e+01 3.38 4.683813671e+00 1.085280120e+01 1.368689004e+01 3.40 4.380131280e+00 1.028707766e+01 1.301661760e+01 3.42 4.090038384e+00 9.744765845e+00 1.237578251e+01 3.44 3.812755470e+00 9.224969999e+00 1.176295744e+01 3.46 3.547576862e+00 8.726847078e+00 1.117677046e+01 3.48 3.293866811e+00 8.249499608e+00 1.061590618e+01 3.50 3.051054816e+00 7.792115080e+00 1.007910713e+01 3.52 2.818630326e+00 7.354189564e+00 9.565174954e+00 3.54 2.596136990e+00 6.935010870e+00 9.072971553e+00 3.56 2.383166657e+00 6.533893132e+00 8.601419897e+00 3.58 2.179353269e+00 6.150172862e+00 8.149504430e+00 3.60 1.984366850e+00 5.783205737e+00 7.716271023e+00 3.62 1.797907714e+00 5.432364105e+00 7.300826375e+00 3.64 1.619701029e+00 5.096521866e+00 6.902336871e+00 3.66 1.449491856e+00 4.775426794e+00 6.520026870e+00 3.68 1.286854333e+00 4.468670482e+00 6.152803715e+00 3.70 1.131771653e+00 4.175829686e+00 5.800422644e+00 3.72 9.840435312e-01 3.896329913e+00 5.462305067e+00 3.74 8.434468030e-01 3.629590002e+00 5.137861545e+00 3.76 7.097636806e-01 3.375048833e+00 4.826548677e+00 3.78 5.827799825e-01 3.132165075e+00 4.527864703e+00 3.80 4.622102854e-01 2.900417140e+00 4.241345078e+00 3.82 3.478244914e-01 2.679303248e+00 3.966558119e+00 3.84 2.395468054e-01 2.467933734e+00 3.703100817e+00 3.86 1.370254972e-01 2.266224898e+00 3.450594873e+00 3.88 3.996692029e-02 2.073878302e+00 3.208683023e+00 3.90 -5.153916790e-02 1.890450151e+00 2.977025688e+00 3.92 -1.378521487e-01 1.715521144e+00 2.755297991e+00 3.94 -2.194168406e-01 1.548695852e+00 2.543187143e+00 3.96 -2.959643095e-01 1.389602000e+00 2.340390199e+00 3.98 -3.677246834e-01 1.237889665e+00 2.146612200e+00 4.00 -4.349177756e-01 1.093230371e+00 1.961564646e+00 4.02 -4.977534516e-01 9.553161083e-01 1.784602643e+00 4.04 -5.564319784e-01 8.236275773e-01 1.615512804e+00 4.06 -6.111443587e-01 6.981449554e-01 1.454471027e+00 4.08 -6.620726510e-01 5.786442587e-01 1.301176439e+00 4.10 -7.093902758e-01 4.648788900e-01 1.155336009e+00 4.12 -7.532623116e-01 3.566183677e-01 1.016663967e+00 4.14 -7.938457800e-01 2.536469377e-01 8.848813724e-01 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-1.070900900e+00 4.88 -8.854842018e-01 -1.128806351e+00 -1.081781389e+00 4.90 -8.655844246e-01 -1.125484356e+00 -1.091399485e+00 4.92 -8.451760259e-01 -1.121018252e+00 -1.099798127e+00 4.94 -8.243150748e-01 -1.115468370e+00 -1.107017730e+00 4.96 -8.030584811e-01 -1.108893886e+00 -1.113096389e+00 4.98 -7.814638236e-01 -1.101352818e+00 -1.118070055e+00 5.00 -7.595891514e-01 -1.092902003e+00 -1.121972707e+00 5.02 -7.374927589e-01 -1.083597065e+00 -1.124836495e+00 5.04 -7.152329391e-01 -1.073492366e+00 -1.126691883e+00 5.06 -6.928677188e-01 -1.062640949e+00 -1.127567763e+00 5.08 -6.704545796e-01 -1.051094471e+00 -1.127491574e+00 5.10 -6.480501694e-01 -1.038903133e+00 -1.126489402e+00 5.12 -6.257100075e-01 -1.026115600e+00 -1.124586082e+00 5.14 -6.034881899e-01 -1.012778928e+00 -1.121805291e+00 5.16 -5.814370972e-01 -9.989384891e-01 -1.118169641e+00 5.18 -5.596071114e-01 -9.846378982e-01 -1.113704340e+00 5.20 -5.380463435e-01 -9.699189501e-01 -1.108576659e+00 5.22 -5.168003790e-01 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-5.456572157e-01 5.94 -9.093569948e-02 -3.600361063e-01 -5.254971453e-01 5.96 -8.669915252e-02 -3.454317336e-01 -5.054891950e-01 5.98 -8.265470495e-02 -3.310753920e-01 -4.856658660e-01 6.00 -7.896453254e-02 -3.169785026e-01 -4.660587635e-01