# 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 = BrLi3 # 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 3.229627856e+05 nan nan 1.12 2.483077875e+05 nan nan 1.14 1.917487696e+05 nan nan 1.16 1.486975657e+05 nan nan 1.18 1.157796968e+05 nan nan 1.20 9.050015526e+04 3.359160397e+05 nan 1.22 7.100493235e+04 nan nan 1.24 5.590938254e+04 2.082042440e+05 nan 1.26 4.417517286e+04 1.648065109e+05 2.267084569e+05 1.28 3.501950366e+04 1.309046138e+05 1.801172474e+05 1.30 2.784985941e+04 1.043222666e+05 1.435794129e+05 1.32 2.221583440e+04 8.340439079e+04 1.148225670e+05 1.34 1.777351177e+04 6.688710826e+04 9.211104748e+04 1.36 1.425945776e+04 5.380081183e+04 7.411351475e+04 1.38 1.147100035e+04 4.339924202e+04 5.980535711e+04 1.40 9.251604778e+03 3.510569019e+04 4.839440752e+04 1.42 7.480018794e+03 2.847277708e+04 3.926630960e+04 1.44 6.061897262e+03 2.315249990e+04 3.194273583e+04 1.46 4.923674589e+03 1.887306661e+04 2.605023999e+04 1.48 4.007714188e+03 1.542137740e+04 2.129616932e+04 1.50 3.268701864e+03 1.262983753e+04 1.745019191e+04 1.52 2.671088689e+03 1.036647685e+04 1.433087401e+04 1.54 2.186693613e+03 8.526817830e+03 1.179462380e+04 1.56 1.793173224e+03 7.027945588e+03 9.727408292e+03 1.58 1.472806348e+03 5.803833195e+03 8.038543730e+03 1.60 1.211459428e+03 4.801913584e+03 6.655655955e+03 1.62 9.978350797e+02 3.980074630e+03 5.520832186e+03 1.64 8.228885232e+02 3.304532641e+03 4.587552829e+03 1.66 6.793627654e+02 2.748125040e+03 3.818487356e+03 1.68 5.614122754e+02 2.288927529e+03 3.183482834e+03 1.70 4.643095782e+02 1.909223686e+03 2.658157970e+03 1.72 3.842447840e+02 1.594709086e+03 2.222706548e+03 1.74 3.181418047e+02 1.333733287e+03 1.861154149e+03 1.76 2.634900395e+02 1.116814848e+03 1.560448429e+03 1.78 2.182455670e+02 9.362195328e+02 1.309930750e+03 1.80 1.807356616e+02 7.856201569e+02 1.100889312e+03 1.82 1.496058699e+02 6.598346730e+02 9.261651341e+02 1.84 1.237468705e+02 5.546444288e+02 7.799284065e+02 1.86 1.022466976e+02 4.665560823e+02 6.573584656e+02 1.88 8.435698518e+01 3.926918909e+02 5.544838947e+02 1.90 6.946090587e+01 3.306768164e+02 4.680280929e+02 1.92 5.704423424e+01 2.785481588e+02 3.952766455e+02 1.94 4.669501903e+01 2.346798202e+02 3.339735535e+02 1.96 3.806688803e+01 1.977185090e+02 2.822720501e+02 1.98 3.087156890e+01 1.665448961e+02 2.386210519e+02 2.00 2.487203439e+01 1.402328722e+02 2.017291322e+02 2.02 1.987075360e+01 1.180050619e+02 1.705202160e+02 2.04 1.570287575e+01 9.921203879e+01 1.440949500e+02 2.06 1.222851242e+01 8.331092734e+01 1.217001894e+02 2.08 9.338551878e+00 6.984916305e+01 1.026948397e+02 2.10 6.937727646e+00 5.844663101e+01 8.656874299e+01 2.12 4.946828374e+00 4.878373529e+01 7.287748148e+01 2.14 3.299251369e+00 4.059268161e+01 6.124726082e+01 2.16 1.938939118e+00 3.364319457e+01 5.136333756e+01 2.18 8.198861329e-01 2.774782778e+01 4.296066370e+01 2.20 -9.697166710e-02 2.274538833e+01 3.581544273e+01 2.22 -8.456292922e-01 1.850520467e+01 2.973879085e+01 2.24 -1.453909447e+00 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-3.132139683e+00 -2.658356437e+00 2.62 -2.869384548e+00 -3.196002440e+00 -2.822151927e+00 2.64 -2.794197476e+00 -3.235329258e+00 -2.947563467e+00 2.66 -2.718612400e+00 -3.253931754e+00 -3.040348483e+00 2.68 -2.643158397e+00 -3.255282073e+00 -3.105447566e+00 2.70 -2.568402258e+00 -3.242337254e+00 -3.147121172e+00 2.72 -2.494808067e+00 -3.217613411e+00 -3.169447209e+00 2.74 -2.422493504e+00 -3.183248092e+00 -3.175193230e+00 2.76 -2.351706033e+00 -3.140984993e+00 -3.167185611e+00 2.78 -2.283166327e+00 -3.092442676e+00 -3.147557222e+00 2.80 -2.216288999e+00 -3.038941616e+00 -3.118269531e+00 2.82 -2.151186600e+00 -2.981579768e+00 -3.082211288e+00 2.84 -2.087932168e+00 -2.921289911e+00 -3.040021999e+00 2.86 -2.026565789e+00 -2.858858650e+00 -2.992495590e+00 2.88 -1.967100318e+00 -2.795078549e+00 -2.940787679e+00 2.90 -1.909526347e+00 -2.730784687e+00 -2.885882500e+00 2.92 -1.853816552e+00 -2.665930979e+00 -2.828620403e+00 2.94 -1.799929456e+00 -2.600919913e+00 -2.769711267e+00 2.96 -1.747812718e+00 -2.536337784e+00 -2.709752012e+00 2.98 -1.697405981e+00 -2.472442017e+00 -2.649241528e+00 3.00 -1.648643333e+00 -2.409186767e+00 -2.588593380e+00 3.02 -1.601455061e+00 -2.346711369e+00 -2.528147072e+00 3.04 -1.555913370e+00 -2.285305837e+00 -2.468464516e+00 3.06 -1.511807473e+00 -2.224974723e+00 -2.409485466e+00 3.08 -1.469028477e+00 -2.165801216e+00 -2.351305230e+00 3.10 -1.427515524e+00 -2.107856770e+00 -2.294070801e+00 3.12 -1.387209575e+00 -2.051190799e+00 -2.237893176e+00 3.14 -1.348054147e+00 -1.995845953e+00 -2.182853297e+00 3.16 -1.309995813e+00 -1.941875037e+00 -2.129007153e+00 3.18 -1.272984056e+00 -1.889695490e+00 -2.076380468e+00 3.20 -1.236973285e+00 -1.838777057e+00 -2.025000354e+00 3.22 -1.201920817e+00 -1.789179694e+00 -1.974879730e+00 3.24 -1.167950450e+00 -1.740859402e+00 -1.926015235e+00 3.26 -1.135289945e+00 -1.693800167e+00 -1.878396179e+00 3.28 -1.103361533e+00 -1.647992101e+00 -1.832006534e+00 3.30 -1.072150819e+00 -1.603420202e+00 -1.786826522e+00 3.32 -1.041647929e+00 -1.560065648e+00 -1.742833625e+00 3.34 -1.011842424e+00 -1.517906867e+00 -1.700265010e+00 3.36 -9.827232549e-01 -1.476920434e+00 -1.658799550e+00 3.38 -9.542787140e-01 -1.437076482e+00 -1.618409643e+00 3.40 -9.264963929e-01 -1.398355955e+00 -1.579074924e+00 3.42 -8.993758441e-01 -1.360733461e+00 -1.540774535e+00 3.44 -8.729126347e-01 -1.324183484e+00 -1.503531634e+00 3.46 -8.471021602e-01 -1.288680712e+00 -1.467348743e+00 3.48 -8.218803694e-01 -1.254200085e+00 -1.432105293e+00 3.50 -7.972351322e-01 -1.220716769e+00 -1.397956896e+00 3.52 -7.731533660e-01 -1.188206082e+00 -1.364929438e+00 3.54 -7.496211652e-01 -1.156643245e+00 -1.332706708e+00 3.56 -7.266242801e-01 -1.126003491e+00 -1.301316602e+00 3.58 -7.041484794e-01 -1.096262024e+00 -1.270711140e+00 3.60 -6.821794162e-01 -1.067393480e+00 -1.240873534e+00 3.62 -6.607030605e-01 -1.039372017e+00 -1.211788752e+00 3.64 -6.397059216e-01 -1.012171235e+00 -1.183439438e+00 3.66 -6.191752445e-01 -9.857641314e-01 -1.155806254e+00 3.68 -5.990991757e-01 -9.601230900e-01 -1.128868213e+00 3.70 -5.794668942e-01 -9.352194063e-01 -1.102603005e+00 3.72 -5.602687060e-01 -9.112787318e-01 -1.076987306e+00 3.74 -5.414961017e-01 -8.880466942e-01 -1.051997075e+00 3.76 -5.231417775e-01 -8.654092751e-01 -1.027607832e+00 3.78 -5.051994997e-01 -8.433456756e-01 -1.003794918e+00 3.80 -4.876640348e-01 -8.218340158e-01 -9.805337263e-01 3.82 -4.705319534e-01 -8.008516496e-01 -9.577999234e-01 3.84 -4.538003154e-01 -7.803754789e-01 -9.355696319e-01 3.86 -4.374670310e-01 -7.603822574e-01 -9.138195963e-01 3.88 -4.215307316e-01 -7.408603404e-01 -8.925273394e-01 3.90 -4.059887918e-01 -7.218508128e-01 -8.716657435e-01 3.92 -3.908428917e-01 -7.032431944e-01 -8.512203879e-01 3.94 -3.760929128e-01 -6.850177419e-01 -8.311716504e-01 3.96 -3.617388095e-01 -6.671556224e-01 -8.115008587e-01 3.98 -3.478381830e-01 -6.496390677e-01 -7.921904447e-01 4.00 -3.343354982e-01 -6.324514959e-01 -7.732239491e-01 4.02 -3.212135619e-01 -6.155775995e-01 -7.545860102e-01 4.04 -3.084741208e-01 -5.990034022e-01 -7.362623407e-01 4.06 -2.961180093e-01 -5.827162871e-01 -7.182396941e-01 4.08 -2.841451247e-01 -5.667049978e-01 -7.005057733e-01 4.10 -2.725544170e-01 -5.509596167e-01 -6.830488637e-01 4.12 -2.613446055e-01 -5.354715772e-01 -6.658591273e-01 4.14 -2.505208443e-01 -5.202546980e-01 -6.489270218e-01 4.16 -2.400686756e-01 -5.052779347e-01 -6.322438117e-01 4.18 -2.299836391e-01 -4.905361002e-01 -6.158015226e-01 4.20 -2.202604192e-01 -4.760256370e-01 -5.995928981e-01 4.22 -2.108929000e-01 -4.618233815e-01 -5.836113615e-01 4.24 -2.018742272e-01 -4.478552711e-01 -5.678509830e-01 4.26 -1.932068065e-01 -4.340929374e-01 -5.523064509e-01 4.28 -1.849033551e-01 -4.205390578e-01 -5.369923562e-01 4.30 -1.769166622e-01 -4.071962891e-01 -5.220190452e-01 4.32 -1.692388033e-01 -3.940672514e-01 -5.072350545e-01 4.34 -1.618613282e-01 -3.811542912e-01 -4.926271952e-01 4.36 -1.547753564e-01 -3.684600869e-01 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-1.795665053e-01 -2.509342043e-01 4.74 -6.318201250e-02 -1.713447192e-01 -2.403187307e-01 4.76 -6.004574254e-02 -1.633657492e-01 -2.299461613e-01 4.78 -5.703187502e-02 -1.556481348e-01 -2.198499975e-01 4.80 -5.413575947e-02 -1.481653184e-01 -2.099940486e-01 4.82 -5.135305543e-02 -1.409166118e-01 -2.003828104e-01 4.84 -4.867971281e-02 -1.339010401e-01 -1.910203829e-01 4.86 -4.611195114e-02 -1.271173463e-01 -1.819210768e-01 4.88 -4.364623816e-02 -1.205639973e-01 -1.731106492e-01 4.90 -4.127926820e-02 -1.142391882e-01 -1.645503319e-01 4.92 -3.900794051e-02 -1.081408489e-01 -1.562436236e-01 4.94 -3.683767855e-02 -1.022666496e-01 -1.481933475e-01 4.96 -3.490188817e-02 -9.661400700e-02 -1.404016537e-01 4.98 -3.303073853e-02 -9.118009187e-02 -1.328700248e-01 5.00 -3.122445110e-02 -8.596183603e-02 -1.255992684e-01 5.02 -2.948304450e-02 -8.095594074e-02 -1.185895375e-01 5.04 -2.780638507e-02 -7.615888558e-02 -1.118404297e-01 5.06 -2.619419095e-02 -7.156693798e-02 -1.053508783e-01 5.08 -2.464603689e-02 -6.717616357e-02 -9.911922554e-02 5.10 -2.316135969e-02 -6.298243727e-02 -9.314324558e-02 5.12 -2.173946426e-02 -5.898145503e-02 -8.742017063e-02 5.14 -2.037953025e-02 -5.516874632e-02 -8.194671892e-02 5.16 -1.908061910e-02 -5.153968725e-02 -7.671912450e-02 5.18 -1.784168156e-02 -4.808951425e-02 -7.173316863e-02 5.20 -1.666156550e-02 -4.481333834e-02 -6.698421249e-02 5.22 -1.553902410e-02 -4.170615978e-02 -6.246723095e-02 5.24 -1.447272413e-02 -3.876832769e-02 -5.817684701e-02 5.26 -1.346125449e-02 -3.605600770e-02 -5.410736693e-02 5.28 -1.250313475e-02 -3.348698050e-02 -5.025281540e-02 5.30 -1.159682378e-02 -3.105714468e-02 -4.660697089e-02 5.32 -1.074072831e-02 -2.876230971e-02 -4.316340065e-02 5.34 -9.933211332e-03 -2.659811135e-02 -3.991549526e-02 5.36 -9.172600481e-03 -2.455980505e-02 -3.685650257e-02 5.38 -8.457196090e-03 -2.264281435e-02 -3.397956061e-02 5.40 -7.785279059e-03 -2.084251162e-02 -3.127772962e-02 5.42 -7.155118418e-03 -1.915423840e-02 -2.874402268e-02 5.44 -6.564978559e-03 -1.757332493e-02 -2.637143509e-02 5.46 -6.013126112e-03 -1.609510861e-02 -2.415297220e-02 5.48 -5.497836424e-03 -1.471495143e-02 -2.208167563e-02 5.50 -5.017507133e-03 -1.342825623e-02 -2.015049754e-02 5.52 -4.570372389e-03 -1.223048189e-02 -1.835271052e-02 5.54 -4.154704771e-03 -1.111715720e-02 -1.668170627e-02 5.56 -3.768876107e-03 -1.008389359e-02 -1.513089457e-02 5.58 -3.411292213e-03 -9.126396587e-03 -1.369382657e-02 5.60 -3.080396810e-03 -8.240476052e-03 -1.236421021e-02 5.62 -2.774674971e-03 -7.422055187e-03 -1.113592369e-02 5.64 -2.492656119e-03 -6.667178353e-03 -1.000302723e-02 5.66 -2.232916589e-03 -5.972017699e-03 -8.959773052e-03 5.68 -1.994081749e-03 -5.332878664e-03 -8.000613592e-03 5.70 -1.774827718e-03 -4.746204389e-03 -7.120208156e-03 5.72 -1.573882687e-03 -4.208579071e-03 -6.313427943e-03 5.74 -1.390027862e-03 -3.716730347e-03 -5.575359612e-03 5.76 -1.222098064e-03 -3.267530728e-03 -4.901307436e-03 5.78 -1.068981038e-03 -2.857998176e-03 -4.286794160e-03 5.80 -9.296200119e-04 -2.485295867e-03 -3.727560641e-03 5.82 -8.030116223e-04 -2.146731218e-03 -3.219564377e-03 5.84 -6.882048112e-04 -1.839754241e-03 -2.758977028e-03 5.86 -5.843006677e-04 -1.561955281e-03 -2.342181015e-03 5.88 -4.904514161e-04 -1.311062221e-03 -1.965765316e-03 5.90 -4.058592217e-04 -1.084937202e-03 -1.626520535e-03 5.92 -3.297748400e-04 -8.815729342e-04 -1.321433355e-03 5.94 -2.614961299e-04 -6.990886524e-04 -1.047680457e-03 5.96 -2.003664556e-04 -5.357257724e-04 -8.026219969e-04 5.98 -1.457729950e-04 -3.898433132e-04 -5.837947254e-04 6.00 -9.714497745e-05 -2.599131281e-04 -3.889048201e-04