# 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 = CsLi3 # 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 1.001985782e+03 nan nan 1.12 9.265553951e+02 nan nan 1.14 8.573847611e+02 nan nan 1.16 7.938917359e+02 nan nan 1.18 7.355545149e+02 nan nan 1.20 6.819054909e+02 1.000628141e+03 nan 1.22 6.325221485e+02 9.312009674e+02 nan 1.24 5.870249906e+02 8.670783046e+02 9.990529181e+02 1.26 5.450732346e+02 8.078073141e+02 9.321059110e+02 1.28 5.063615641e+02 7.529781456e+02 8.700897088e+02 1.30 4.706124804e+02 7.022177638e+02 8.125967014e+02 1.32 4.375732094e+02 6.551915397e+02 7.592584274e+02 1.34 4.070177201e+02 6.115943858e+02 7.097371453e+02 1.36 3.787411559e+02 5.711477186e+02 6.637281218e+02 1.38 3.525561357e+02 5.335955563e+02 6.209538980e+02 1.40 3.282938856e+02 4.987088018e+02 5.811594501e+02 1.42 3.057990916e+02 4.662754890e+02 5.441139334e+02 1.44 2.849318720e+02 4.361071036e+02 5.096063080e+02 1.46 2.655627281e+02 4.080267250e+02 4.774451952e+02 1.48 2.475742953e+02 3.818726656e+02 4.474527332e+02 1.50 2.308592363e+02 3.574997618e+02 4.194679199e+02 1.52 2.153205950e+02 3.347752453e+02 3.933433371e+02 1.54 2.008678418e+02 3.135770457e+02 3.689435663e+02 1.56 1.874179178e+02 2.937933099e+02 3.461442608e+02 1.58 1.748968272e+02 2.753212579e+02 3.248291398e+02 1.60 1.632350939e+02 2.580658828e+02 3.048943418e+02 1.62 1.523695242e+02 2.419408676e+02 2.862432774e+02 1.64 1.422415768e+02 2.268673781e+02 2.687863898e+02 1.66 1.327963397e+02 2.127718655e+02 2.524407237e+02 1.68 1.239855570e+02 1.995855233e+02 2.371293447e+02 1.70 1.157635743e+02 1.872464970e+02 2.227798820e+02 1.72 1.080890919e+02 1.756961020e+02 2.093287068e+02 1.74 1.009234902e+02 1.648801089e+02 1.967159585e+02 1.76 9.423058392e+01 1.547475394e+02 1.848845026e+02 1.78 8.797753627e+01 1.452514865e+02 1.737827826e+02 1.80 8.213324425e+01 1.363490946e+02 1.633625662e+02 1.82 7.667014238e+01 1.280007684e+02 1.535786355e+02 1.84 7.156201613e+01 1.201698732e+02 1.443887001e+02 1.86 6.678469977e+01 1.128212371e+02 1.357545380e+02 1.88 6.231620962e+01 1.059225639e+02 1.276402141e+02 1.90 5.813571135e+01 9.944432283e+01 1.200124930e+02 1.92 5.422419089e+01 9.335874122e+01 1.128397976e+02 1.94 5.056392526e+01 8.764016237e+01 1.060931626e+02 1.96 4.713849519e+01 8.226486654e+01 9.974654778e+01 1.98 4.393175299e+01 7.721086553e+01 9.377486224e+01 2.00 4.093069770e+01 7.245781363e+01 8.815481891e+01 2.02 3.812214619e+01 6.798668735e+01 8.286464273e+01 2.04 3.549339585e+01 6.377959811e+01 7.788365282e+01 2.06 3.303359378e+01 5.982106010e+01 7.319380683e+01 2.08 3.073194895e+01 5.609621718e+01 6.877771191e+01 2.10 2.857837530e+01 5.259128313e+01 6.461912968e+01 2.12 2.656344176e+01 4.929322670e+01 6.070263569e+01 2.14 2.467828413e+01 4.618984936e+01 5.701379100e+01 2.16 2.291424667e+01 4.326906415e+01 5.353890286e+01 2.18 2.126417755e+01 4.052147910e+01 5.026561935e+01 2.20 1.972079477e+01 3.793712096e+01 4.718206605e+01 2.22 1.827687701e+01 3.550656822e+01 4.427709041e+01 2.24 1.692634461e+01 3.322109848e+01 4.154026414e+01 2.26 1.566356445e+01 3.107245531e+01 3.896179348e+01 2.28 1.448293346e+01 2.905280315e+01 3.653247863e+01 2.30 1.337883905e+01 2.715473374e+01 3.424280925e+01 2.32 1.234688957e+01 2.537123246e+01 3.208548839e+01 2.34 1.138255642e+01 2.369565029e+01 3.005279625e+01 2.36 1.048155272e+01 2.212115505e+01 2.813812960e+01 2.38 9.639877145e+00 2.064237353e+01 2.633477340e+01 2.40 8.853789522e+00 1.925340728e+01 2.463634127e+01 2.42 8.119788678e+00 1.794871680e+01 2.303684767e+01 2.44 7.434592399e+00 1.672369134e+01 2.153067603e+01 2.46 6.795119627e+00 1.557329602e+01 2.011254919e+01 2.48 6.198474805e+00 1.449320788e+01 1.877734111e+01 2.50 5.641934258e+00 1.347907327e+01 1.752045677e+01 2.52 5.122934460e+00 1.252676634e+01 1.633763412e+01 2.54 4.639061963e+00 1.163241404e+01 1.522469042e+01 2.56 4.188044770e+00 1.079238492e+01 1.417765556e+01 2.58 3.767734110e+00 1.000327830e+01 1.319280741e+01 2.60 3.375868878e+00 9.261913674e+00 1.226662123e+01 2.62 3.010896324e+00 8.565312091e+00 1.139574471e+01 2.64 2.671027798e+00 7.910516258e+00 1.057700267e+01 2.66 2.354589571e+00 7.295190436e+00 9.807387046e+00 2.68 2.060017383e+00 6.716916715e+00 9.084048044e+00 2.70 1.785623208e+00 6.173446217e+00 8.404286292e+00 2.72 1.530119446e+00 5.662669626e+00 7.765140651e+00 2.74 1.292448716e+00 5.182664425e+00 7.164579713e+00 2.76 1.071484702e+00 4.731622753e+00 6.600297097e+00 2.78 8.661099239e-01 4.307858464e+00 6.070209998e+00 2.80 6.752914437e-01 3.909800425e+00 5.572372418e+00 2.82 4.980748850e-01 3.535982597e+00 5.104827260e+00 2.84 3.335786534e-01 3.185034717e+00 4.665736109e+00 2.86 1.809883880e-01 2.855673645e+00 4.253373557e+00 2.88 3.955166955e-02 2.546695428e+00 3.866121768e+00 2.90 -9.142699774e-02 2.256968110e+00 3.502465240e+00 2.92 -2.125909146e-01 1.985425313e+00 3.160985700e+00 2.94 -3.245356185e-01 1.731060557e+00 2.840357120e+00 2.96 -4.278130151e-01 1.492922325e+00 2.539340802e+00 2.98 -5.229352119e-01 1.270109802e+00 2.256780525e+00 3.00 -6.103780593e-01 1.061769249e+00 1.991597730e+00 3.02 -6.905844095e-01 8.670909441e-01 1.742786754e+00 3.04 -7.641103321e-01 6.851793027e-01 1.509123649e+00 3.06 -8.312011030e-01 5.154300598e-01 1.290015005e+00 3.08 -8.921785590e-01 3.571572646e-01 1.084723639e+00 3.10 -9.473878672e-01 2.096901819e-01 8.924751041e-01 3.12 -9.971525641e-01 7.246042190e-02 7.125473799e-01 3.14 -1.041794011e+00 -5.512804206e-02 5.442314929e-01 3.16 -1.081575931e+00 -1.736631560e-01 3.869418099e-01 3.18 -1.116768646e+00 -2.840782949e-01 2.400868202e-01 3.20 -1.147628481e+00 -3.863383016e-01 1.031095077e-01 3.22 -1.174398027e+00 -4.810510743e-01 -2.451400030e-02 3.24 -1.197470397e+00 -5.686152984e-01 -1.432776560e-01 3.26 -1.217154395e+00 -6.493395445e-01 -2.536483815e-01 3.28 -1.233311096e+00 -7.236320202e-01 -3.560686299e-01 3.30 -1.246155478e+00 -7.918722690e-01 -4.509586271e-01 3.32 -1.255890956e+00 -8.544132087e-01 -5.387183074e-01 3.34 -1.262710303e+00 -9.115831181e-01 -6.197289639e-01 3.36 -1.266796466e+00 -9.636875618e-01 -6.943546365e-01 3.38 -1.268323300e+00 -1.011011241e+00 -7.629432633e-01 3.40 -1.267456198e+00 -1.053819758e+00 -8.258276239e-01 3.42 -1.264412176e+00 -1.092361290e+00 -8.833261013e-01 3.44 -1.259310667e+00 -1.126868156e+00 -9.357432932e-01 3.46 -1.252242600e+00 -1.157558280e+00 -9.833704974e-01 3.48 -1.243349395e+00 -1.184636539e+00 -1.026486100e+00 3.50 -1.232765411e+00 -1.208295993e+00 -1.065527618e+00 3.52 -1.220618381e+00 -1.228719011e+00 -1.100792154e+00 3.54 -1.207029817e+00 -1.246078272e+00 -1.132224517e+00 3.56 -1.192115360e+00 -1.260537663e+00 -1.160190010e+00 3.58 -1.175985111e+00 -1.272253077e+00 -1.184842835e+00 3.60 -1.158743917e+00 -1.281373107e+00 -1.206308254e+00 3.62 -1.140509587e+00 -1.288039656e+00 -1.224798202e+00 3.64 -1.121357804e+00 -1.292388464e+00 -1.240510824e+00 3.66 -1.101375661e+00 -1.294549561e+00 -1.253631138e+00 3.68 -1.080650605e+00 -1.294647659e+00 -1.264331677e+00 3.70 -1.059265725e+00 -1.292802489e+00 -1.272773134e+00 3.72 -1.037299967e+00 -1.289370858e+00 -1.279104996e+00 3.74 -1.014828331e+00 -1.284233196e+00 -1.283466170e+00 3.76 -9.919220527e-01 -1.277433041e+00 -1.285985603e+00 3.78 -9.686487686e-01 -1.269080797e+00 -1.286782898e+00 3.80 -9.450726705e-01 -1.259281893e+00 -1.285968911e+00 3.82 -9.212546472e-01 -1.248137048e+00 -1.283646344e+00 3.84 -8.972524160e-01 -1.235769995e+00 -1.279910323e+00 3.86 -8.731206451e-01 -1.222241109e+00 -1.274848960e+00 3.88 -8.489110681e-01 -1.207635768e+00 -1.268543901e+00 3.90 -8.246725917e-01 -1.192039559e+00 -1.261070853e+00 3.92 -8.004513973e-01 -1.175534108e+00 -1.252500086e+00 3.94 -7.762910366e-01 -1.158197295e+00 -1.242896927e+00 3.96 -7.522325234e-01 -1.140103436e+00 -1.232322210e+00 3.98 -7.283144209e-01 -1.121323458e+00 -1.220832722e+00 4.00 -7.045729252e-01 -1.101925057e+00 -1.208481605e+00 4.02 -6.810419454e-01 -1.081972841e+00 -1.195318747e+00 4.04 -6.577531810e-01 -1.061528459e+00 -1.181391131e+00 4.06 -6.347361958e-01 -1.040650719e+00 -1.166743175e+00 4.08 -6.120184895e-01 -1.019395692e+00 -1.151417025e+00 4.10 -5.896255667e-01 -9.978168161e-01 -1.135452843e+00 4.12 -5.675810031e-01 -9.759649794e-01 -1.118889052e+00 4.14 -5.459065088e-01 -9.538886060e-01 -1.101762568e+00 4.16 -5.246219900e-01 -9.316337316e-01 -1.084109003e+00 4.18 -5.037456077e-01 -9.092440747e-01 -1.065962848e+00 4.20 -4.832938335e-01 -8.867611053e-01 -1.047357637e+00 4.22 -4.632815042e-01 -8.642241093e-01 -1.028326087e+00 4.24 -4.437218732e-01 -8.416702515e-01 -1.008900223e+00 4.26 -4.246266603e-01 -8.191346377e-01 -9.891114864e-01 4.28 -4.060060991e-01 -7.966503754e-01 -9.690101244e-01 4.30 -3.878689832e-01 -7.742486348e-01 -9.487166515e-01 4.32 -3.702227107e-01 -7.519587097e-01 -9.281300121e-01 4.34 -3.530733267e-01 -7.298080796e-01 -9.072830582e-01 4.36 -3.364255660e-01 -7.078224716e-01 -8.862080439e-01 4.38 -3.202828942e-01 -6.860259243e-01 -8.649366847e-01 4.40 -3.046475484e-01 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-1.062927051e-01 -3.295860127e-01 -4.624267650e-01 4.78 -9.940795563e-02 -3.145786149e-01 -4.431780829e-01 4.80 -9.288674257e-02 -2.999842469e-01 -4.242831234e-01 4.82 -8.671641939e-02 -2.858044659e-01 -4.057597699e-01 4.84 -8.088422637e-02 -2.720402479e-01 -3.876247545e-01 4.86 -7.537734303e-02 -2.586920008e-01 -3.698936120e-01 4.88 -7.018293857e-02 -2.457595747e-01 -3.525806381e-01 4.90 -6.528822001e-02 -2.332422708e-01 -3.356988522e-01 4.92 -6.068047757e-02 -2.211388483e-01 -3.192599659e-01 4.94 -5.635521524e-02 -2.094475313e-01 -3.032743575e-01 4.96 -5.243693234e-02 -1.981660140e-01 -2.877510520e-01 4.98 -4.874543427e-02 -1.872914667e-01 -2.726977087e-01 5.00 -4.527169965e-02 -1.768205417e-01 -2.581206149e-01 5.02 -4.200640924e-02 -1.667493795e-01 -2.440246869e-01 5.04 -3.894029163e-02 -1.570736171e-01 -2.304134779e-01 5.06 -3.606416490e-02 -1.477883962e-01 -2.172891926e-01 5.08 -3.336897429e-02 -1.388883740e-01 -2.046527098e-01 5.10 -3.084582560e-02 -1.303677356e-01 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-3.348263399e-02 -5.022395098e-02 5.48 -5.566829322e-03 -3.060898394e-02 -4.591347591e-02 5.50 -5.018575445e-03 -2.793055314e-02 -4.189582970e-02 5.52 -4.571304658e-03 -2.543818261e-02 -3.815727391e-02 5.54 -4.155527158e-03 -2.312278370e-02 -3.468417555e-02 5.56 -3.769600512e-03 -2.097537240e-02 -3.146305860e-02 5.58 -3.411929368e-03 -1.898710090e-02 -2.848065135e-02 5.60 -3.080956376e-03 -1.714928642e-02 -2.572392963e-02 5.62 -2.775165636e-03 -1.545343715e-02 -2.318015572e-02 5.64 -2.493085687e-03 -1.389127541e-02 -2.083691311e-02 5.66 -2.233292057e-03 -1.245475791e-02 -1.868213687e-02 5.68 -1.994409385e-03 -1.113609328e-02 -1.670413992e-02 5.70 -1.775113127e-03 -9.927756816e-03 -1.489163522e-02 5.72 -1.574130874e-03 -8.822502597e-03 -1.323375390e-02 5.74 -1.390243291e-03 -7.813373078e-03 -1.172005962e-02 5.76 -1.222284710e-03 -6.893706222e-03 -1.034055933e-02 5.78 -1.069143387e-03 -6.057140355e-03 -9.085710533e-03 5.80 -9.297614614e-04 -5.297616865e-03 -7.946425297e-03 5.82 -8.031346322e-04 -4.609380891e-03 -6.914071336e-03 5.84 -6.883115793e-04 -3.986980187e-03 -5.980470280e-03 5.86 -5.843931546e-04 -3.425262289e-03 -5.137893433e-03 5.88 -4.905313680e-04 -2.919370175e-03 -4.379055262e-03 5.90 -4.059281912e-04 -2.464736570e-03 -3.697104855e-03 5.92 -3.298342051e-04 -2.057077063e-03 -3.085615595e-03 5.94 -2.615471119e-04 -1.692382192e-03 -2.538573288e-03 5.96 -2.004101348e-04 -1.366908650e-03 -2.050362975e-03 5.98 -1.458103253e-04 -1.077169770e-03 -1.615754655e-03 6.00 -9.717679981e-05 -8.199254143e-04 -1.229888121e-03