# 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 = ClRb3 # 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 nan nan nan 1.18 nan nan nan 1.20 1.812913055e+06 nan nan 1.22 1.406964953e+06 nan nan 1.24 1.096412809e+06 nan nan 1.26 8.578121621e+05 nan nan 1.28 6.737257569e+05 nan nan 1.30 5.311230114e+05 nan nan 1.32 4.202218786e+05 nan nan 1.34 3.336466438e+05 nan nan 1.36 2.658119518e+05 1.061644235e+06 nan 1.38 2.124707617e+05 8.486644642e+05 1.176310222e+06 1.40 1.703805824e+05 6.805934896e+05 9.433639999e+05 1.42 1.370560628e+05 5.475133240e+05 7.589127579e+05 1.44 1.105851799e+05 4.417932679e+05 6.123811338e+05 1.46 8.949133633e+04 3.575401709e+05 4.956015865e+05 1.48 7.263024708e+04 2.901864003e+05 4.022446741e+05 1.50 5.911179007e+04 2.361799768e+05 3.273865848e+05 1.52 4.824152630e+04 1.927484152e+05 2.671854715e+05 1.54 3.947563228e+04 1.577211162e+05 2.186328555e+05 1.56 3.238709251e+04 1.293933450e+05 1.793659460e+05 1.58 2.663934076e+04 1.064213517e+05 1.475225209e+05 1.60 2.196648637e+04 8.774323534e+04 1.216308535e+05 1.62 1.815767992e+04 7.251727294e+04 1.005243424e+05 1.64 1.504529759e+04 6.007422218e+04 8.327518428e+04 1.66 1.249579363e+04 4.988045118e+04 6.914387123e+04 1.68 1.040230251e+04 4.150937751e+04 5.753912114e+04 1.70 8.679217131e+03 3.461913568e+04 4.798692388e+04 1.72 7.257756445e+03 2.893473614e+04 4.010637477e+04 1.74 6.082457686e+03 2.423465058e+04 3.359039883e+04 1.76 5.108547576e+03 2.033996845e+04 2.819091684e+04 1.78 4.299799127e+03 1.710581330e+04 2.370711325e+04 1.80 3.626761433e+03 1.441456751e+04 1.997599512e+04 1.82 3.065482046e+03 1.217047933e+04 1.686480114e+04 1.84 2.596444836e+03 1.029551192e+04 1.426535020e+04 1.86 2.203708796e+03 8.725879549e+03 1.208923775e+04 1.88 1.874202863e+03 7.409360856e+03 1.026402958e+04 1.90 1.597208722e+03 6.303056686e+03 8.730251155e+03 1.92 1.363909247e+03 5.371662080e+03 7.438993631e+03 1.94 1.167043241e+03 4.586099756e+03 6.349948742e+03 1.96 1.000606009e+03 3.922355619e+03 5.429839052e+03 1.98 8.596307863e+02 3.360556037e+03 4.651080438e+03 2.00 7.400002122e+02 2.884225803e+03 3.990827523e+03 2.02 6.382969948e+02 2.479699481e+03 3.430102886e+03 2.04 5.516855752e+02 2.135558402e+03 2.953116557e+03 2.06 4.777867918e+02 1.842303826e+03 2.546719375e+03 2.08 4.146192270e+02 1.592006684e+03 2.199884796e+03 2.10 3.605267624e+02 1.378029452e+03 1.903412478e+03 2.12 3.141215791e+02 1.194810358e+03 1.649592406e+03 2.14 2.742396692e+02 1.037683277e+03 1.431951280e+03 2.16 2.399064950e+02 9.027267649e+02 1.245050826e+03 2.18 2.102911338e+02 7.866337088e+02 1.084309507e+03 2.20 1.846995045e+02 6.866083486e+02 9.458523384e+02 2.22 1.625440731e+02 6.002954054e+02 8.264101412e+02 2.24 1.433282948e+02 5.257020281e+02 7.232186592e+02 2.26 1.266314201e+02 4.611394970e+02 6.339364876e+02 2.28 1.120974720e+02 4.051752670e+02 5.565758403e+02 2.30 9.942369628e+01 3.565917790e+02 4.894501081e+02 2.32 8.834927036e+01 3.143529983e+02 4.311217415e+02 2.34 7.865391217e+01 2.775766544e+02 3.803593907e+02 2.36 7.015036389e+01 2.455080744e+02 3.361183117e+02 2.38 6.267802218e+01 2.175013358e+02 2.975047203e+02 2.40 5.609916462e+01 1.930042757e+02 2.637547359e+02 2.42 5.029663848e+01 1.715444775e+02 2.342121479e+02 2.44 4.516928496e+01 1.527166390e+02 2.083145139e+02 2.46 4.063090324e+01 1.361720429e+02 1.855783802e+02 2.48 3.660543760e+01 1.216118992e+02 1.655943412e+02 2.50 3.302790292e+01 1.087783023e+02 1.479989394e+02 2.52 2.984299868e+01 9.744881321e+01 1.324831718e+02 2.54 2.700255146e+01 8.743144806e+01 1.187806847e+02 2.56 2.446473039e+01 7.856029416e+01 1.066616388e+02 2.58 2.219323859e+01 7.069296376e+01 9.592754240e+01 2.60 2.015636086e+01 6.370345175e+01 8.640589086e+01 2.62 1.832673412e+01 5.748571414e+01 7.794713568e+01 2.64 1.668062033e+01 5.194436063e+01 7.042142162e+01 2.66 1.519736827e+01 4.699806414e+01 6.371573206e+01 2.68 1.385842560e+01 4.257627271e+01 5.773189878e+01 2.70 1.264742395e+01 3.861725256e+01 5.238441858e+01 2.72 1.155067586e+01 3.506704942e+01 4.759771453e+01 2.74 1.055585679e+01 3.187865497e+01 4.330636727e+01 2.76 9.652142011e+00 2.901096981e+01 3.945314859e+01 2.78 8.830005937e+00 2.642799276e+01 3.598745826e+01 2.80 8.081055004e+00 2.409814537e+01 3.286566638e+01 2.82 7.397883016e+00 2.199369020e+01 3.004955277e+01 2.84 6.773945747e+00 2.009016305e+01 2.750516733e+01 2.86 6.203454295e+00 1.836564819e+01 2.520265714e+01 2.88 5.681278364e+00 1.680181504e+01 2.311574528e+01 2.90 5.202853821e+00 1.538192059e+01 2.122127068e+01 2.92 4.764124763e+00 1.409092593e+01 1.949881409e+01 2.94 4.361459170e+00 1.291574066e+01 1.793035102e+01 2.96 3.991654224e+00 1.184492899e+01 1.649996468e+01 2.98 3.651814757e+00 1.086824443e+01 1.519402009e+01 3.00 3.339338955e+00 9.976131805e+00 1.399934032e+01 3.02 3.051885988e+00 9.160534976e+00 1.290493440e+01 3.04 2.787339866e+00 8.414119242e+00 1.190117409e+01 3.06 2.543781596e+00 7.730333800e+00 1.097936117e+01 3.08 2.319465147e+00 7.103319833e+00 1.013175360e+01 3.10 2.112796845e+00 6.527830274e+00 9.351488892e+00 3.12 1.922317811e+00 5.999159673e+00 8.632339951e+00 3.14 1.746539935e+00 5.513089375e+00 7.968811408e+00 3.16 1.584372842e+00 5.065815683e+00 7.355985430e+00 3.18 1.434646402e+00 4.653857133e+00 6.789453377e+00 3.20 1.296414186e+00 4.274133233e+00 6.265255951e+00 3.22 1.168699280e+00 3.923955273e+00 5.779830810e+00 3.24 1.050602397e+00 3.600799863e+00 5.329966711e+00 3.26 9.412965275e-01 3.302383562e+00 4.912763374e+00 3.28 8.399831743e-01 3.026661439e+00 4.525517983e+00 3.30 7.457590066e-01 2.771743857e+00 4.165276715e+00 3.32 6.582584041e-01 2.535922756e+00 3.830611058e+00 3.34 5.769483635e-01 2.317652503e+00 3.519652245e+00 3.36 5.012891069e-01 2.115516880e+00 3.230595700e+00 3.38 4.307941151e-01 1.928240498e+00 2.961830441e+00 3.40 3.650265516e-01 1.754652999e+00 2.711720262e+00 3.42 3.035956680e-01 1.593681993e+00 2.478879595e+00 3.44 2.461531858e-01 1.444346053e+00 2.262039949e+00 3.46 1.923908973e-01 1.305748841e+00 2.060038451e+00 3.48 1.420333098e-01 1.177056379e+00 1.871807765e+00 3.50 9.483767379e-02 1.057502515e+00 1.696367210e+00 3.52 5.058962148e-02 9.463886795e-01 1.532814914e+00 3.54 9.099575095e-03 8.430794916e-01 1.380320860e+00 3.56 -2.980045487e-02 7.469882645e-01 1.238120694e+00 3.58 -6.625987213e-02 6.575801273e-01 1.105510185e+00 3.60 -1.004122668e-01 5.743559231e-01 9.818402210e-01 3.62 -1.323774243e-01 4.968560235e-01 8.665143365e-01 3.64 -1.622646378e-01 4.246572048e-01 7.589802312e-01 3.66 -1.901747161e-01 3.573697908e-01 6.587258522e-01 3.68 -2.163022207e-01 2.945445390e-01 5.650773228e-01 3.70 -2.406205174e-01 2.359520370e-01 4.778270133e-01 3.72 -2.632031753e-01 1.812982441e-01 3.965954558e-01 3.74 -2.841320531e-01 1.302994107e-01 3.210016778e-01 3.76 -3.034831091e-01 8.269477338e-02 2.506933692e-01 3.78 -3.213287771e-01 3.824469750e-02 1.853561570e-01 3.80 -3.378156623e-01 -3.271037861e-03 1.246855975e-01 3.82 -3.530375097e-01 -4.205482022e-02 6.838514090e-02 3.84 -3.669285987e-01 -7.851506205e-02 1.619241782e-02 3.86 -3.795622409e-01 -1.126209822e-01 -3.213802364e-02 3.88 -3.910107326e-01 -1.444507000e-01 -7.685084945e-02 3.90 -4.013446682e-01 -1.741596462e-01 -1.181467949e-01 3.92 -4.106922565e-01 -2.018897988e-01 -1.562295866e-01 3.94 -4.192395940e-01 -2.277708567e-01 -1.912929684e-01 3.96 -4.267829893e-01 -2.519213201e-01 -2.235206291e-01 3.98 -4.333877620e-01 -2.744494874e-01 -2.530890498e-01 4.00 -4.391144577e-01 -2.954543730e-01 -2.801647427e-01 4.02 -4.440191071e-01 -3.150265538e-01 -3.049034840e-01 4.04 -4.481534121e-01 -3.334795630e-01 -3.274557210e-01 4.06 -4.515648386e-01 -3.506385516e-01 -3.479641791e-01 4.08 -4.542977949e-01 -3.665444504e-01 -3.665673784e-01 4.10 -4.563927265e-01 -3.812705515e-01 -3.833959012e-01 4.12 -4.578867813e-01 -3.948836104e-01 -3.985740774e-01 4.14 -4.588140403e-01 -4.074445404e-01 -4.122201275e-01 4.16 -4.592057431e-01 -4.190090606e-01 -4.244462807e-01 4.18 -4.590905099e-01 -4.296282921e-01 -4.353588788e-01 4.20 -4.584945595e-01 -4.393493036e-01 -4.450584749e-01 4.22 -4.574419227e-01 -4.482153568e-01 -4.536399328e-01 4.24 -4.559546508e-01 -4.562660027e-01 -4.613468765e-01 4.26 -4.540530192e-01 -4.635401892e-01 -4.681914154e-01 4.28 -4.517557251e-01 -4.700731732e-01 -4.741183100e-01 4.30 -4.490800796e-01 -4.758981265e-01 -4.792095312e-01 4.32 -4.460420092e-01 -4.810463910e-01 -4.835407549e-01 4.34 -4.426561615e-01 -4.855476934e-01 -4.871816731e-01 4.36 -4.389362274e-01 -4.894303260e-01 -4.901963083e-01 4.38 -4.348943616e-01 -4.927212961e-01 -4.926433258e-01 4.40 -4.305467648e-01 -4.954464477e-01 -4.945763440e-01 4.42 -4.259059639e-01 -4.976305608e-01 -4.960442374e-01 4.44 -4.209842241e-01 -4.992974316e-01 -4.970914327e-01 4.46 -4.157936691e-01 -5.004698961e-01 -4.977581948e-01 4.48 -4.103463878e-01 -5.011698919e-01 -4.980809025e-01 4.50 -4.046545302e-01 -5.015602914e-01 -4.980923128e-01 4.52 -3.987303896e-01 -5.015416239e-01 -4.978218135e-01 4.54 -3.925864730e-01 -5.010781279e-01 -4.972956644e-01 4.56 -3.862355576e-01 -5.001941105e-01 -4.965372264e-01 4.58 -3.796907338e-01 -4.989124179e-01 -4.955671794e-01 4.60 -3.729654359e-01 -4.972545386e-01 -4.944037306e-01 4.62 -3.660734592e-01 -4.952400757e-01 -4.930628110e-01 4.64 -3.590289638e-01 -4.928834665e-01 -4.915582634e-01 4.66 -3.518464671e-01 -4.902117977e-01 -4.899908477e-01 4.68 -3.445408232e-01 -4.872383489e-01 -4.882904211e-01 4.70 -3.371271921e-01 -4.839792373e-01 -4.864373973e-01 4.72 -3.296209977e-01 -4.804497546e-01 -4.844422369e-01 4.74 -3.220378770e-01 -4.766644398e-01 -4.823136144e-01 4.76 -3.143936199e-01 -4.726371483e-01 -4.800586714e-01 4.78 -3.067041025e-01 -4.683811163e-01 -4.776831886e-01 4.80 -2.989852137e-01 -4.639090196e-01 -4.751917476e-01 4.82 -2.912527767e-01 -4.592330285e-01 -4.725878843e-01 4.84 -2.835224673e-01 -4.543648572e-01 -4.698742310e-01 4.86 -2.758097296e-01 -4.493158085e-01 -4.670526490e-01 4.88 -2.681296906e-01 -4.440968139e-01 -4.641243499e-01 4.90 -2.604970755e-01 -4.387184683e-01 -4.610900074e-01 4.92 -2.529261241e-01 -4.331910609e-01 -4.579498574e-01 4.94 -2.454303043e-01 -4.275484280e-01 -4.547037890e-01 4.96 -2.380227877e-01 -4.217860980e-01 -4.513514257e-01 4.98 -2.307159691e-01 -4.158985311e-01 -4.478921973e-01 5.00 -2.235213920e-01 -4.098957938e-01 -4.443254034e-01 5.02 -2.164497622e-01 -4.037875451e-01 -4.406502689e-01 5.04 -2.095108984e-01 -3.975831650e-01 -4.368659926e-01 5.06 -2.027136900e-01 -3.912917642e-01 -4.329717890e-01 5.08 -1.960660639e-01 -3.849221905e-01 -4.289669244e-01 5.10 -1.896154046e-01 -3.784830322e-01 -4.248507485e-01 5.12 -1.833535116e-01 -3.719826201e-01 -4.206227203e-01 5.14 -1.772487375e-01 -3.654290261e-01 -4.162823804e-01 5.16 -1.713062630e-01 -3.588300620e-01 -4.118294308e-01 5.18 -1.655301477e-01 -3.521932754e-01 -4.072656460e-01 5.20 -1.599233641e-01 -3.455259464e-01 -4.026713808e-01 5.22 -1.544878383e-01 -3.388350831e-01 -3.979501522e-01 5.24 -1.492244984e-01 -3.321274174e-01 -3.931046753e-01 5.26 -1.441333282e-01 -3.254094013e-01 -3.881374541e-01 5.28 -1.392134264e-01 -3.186872040e-01 -3.830510101e-01 5.30 -1.344630713e-01 -3.119667097e-01 -3.778479113e-01 5.32 -1.298797879e-01 -3.052535167e-01 -3.725308000e-01 5.34 -1.254604194e-01 -2.985529382e-01 -3.671017805e-01 5.36 -1.212011996e-01 -2.918700044e-01 -3.615633983e-01 5.38 -1.170978273e-01 -2.852094663e-01 -3.559198134e-01 5.40 -1.131455410e-01 -2.785758015e-01 -3.501741907e-01 5.42 -1.093391927e-01 -2.719732210e-01 -3.443298830e-01 5.44 -1.056733213e-01 -2.654056793e-01 -3.383904473e-01 5.46 -1.021422233e-01 -2.588768838e-01 -3.323596604e-01 5.48 -9.874002158e-02 -2.523903081e-01 -3.262415309e-01 5.50 -9.546073060e-02 -2.459492052e-01 -3.200403103e-01 5.52 -9.229831819e-02 -2.395566220e-01 -3.137605007e-01 5.54 -8.924676313e-02 -2.332154157e-01 -3.074068613e-01 5.56 -8.630010821e-02 -2.269282698e-01 -3.009844110e-01 5.58 -8.345250860e-02 -2.206977116e-01 -2.944984297e-01 5.60 -8.069827524e-02 -2.145261291e-01 -2.879544568e-01 5.62 -7.803191308e-02 -2.084157888e-01 -2.813582865e-01 5.64 -7.544815423e-02 -2.023688521e-01 -2.747159617e-01 5.66 -7.294198588e-02 -1.963873922e-01 -2.680337642e-01 5.68 -7.050867326e-02 -1.904734099e-01 -2.613182031e-01 5.70 -6.814377755e-02 -1.846515241e-01 -2.546100149e-01 5.72 -6.584316912e-02 -1.789190030e-01 -2.479091141e-01 5.74 -6.360303620e-02 -1.732540484e-01 -2.411871188e-01 5.76 -6.141988930e-02 -1.676591162e-01 -2.344522536e-01 5.78 -5.929056165e-02 -1.621365910e-01 -2.277127351e-01 5.80 -5.721220612e-02 -1.566889041e-01 -2.209768087e-01 5.82 -5.518228865e-02 -1.513183547e-01 -2.142527293e-01 5.84 -5.319857894e-02 -1.460270076e-01 -2.075487392e-01 5.86 -5.125913842e-02 -1.408170605e-01 -2.008730449e-01 5.88 -4.936230604e-02 -1.356906755e-01 -1.942337924e-01 5.90 -4.750668226e-02 -1.306499799e-01 -1.876390418e-01 5.92 -4.569111140e-02 -1.256970654e-01 -1.810967400e-01 5.94 -4.391466292e-02 -1.208339842e-01 -1.746146942e-01 5.96 -4.217661175e-02 -1.160627448e-01 -1.682005440e-01 5.98 -4.047590739e-02 -1.113853056e-01 -1.618617344e-01 6.00 -3.890832198e-02 -1.068035666e-01 -1.556054881e-01