# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Guo-J-Ward-L-Babuji-Y-et-al--Li-K-Cl # implementation = 2022--Guo-J--Li-K-Cl--LAMMPS--ipr1 # composition = 17193 # 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 2022-12-14 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 1.388274451e+02 nan nan 1.04 1.301284746e+02 nan nan 1.06 1.218966042e+02 nan nan 1.08 1.141117136e+02 nan nan 1.10 1.067654725e+02 nan nan 1.12 9.987819168e+01 nan nan 1.14 9.351104005e+01 nan 1.396778453e+02 1.16 8.772579501e+01 nan 1.315058630e+02 1.18 8.234826020e+01 nan 1.238830064e+02 1.20 7.730672153e+01 nan 1.167301373e+02 1.22 7.260390784e+01 nan 1.101540998e+02 1.24 6.816447656e+01 nan 1.040270830e+02 1.26 6.391005669e+01 nan 9.830086415e+01 1.28 5.978797636e+01 nan 9.292457433e+01 1.30 5.582324059e+01 nan 8.788932567e+01 1.32 5.203720382e+01 nan 8.315560724e+01 1.34 4.841229606e+01 nan 7.863964104e+01 1.36 4.496855276e+01 nan 7.425386224e+01 1.38 4.175110115e+01 nan 7.003627156e+01 1.40 3.870959391e+01 nan 6.607994997e+01 1.42 3.577802013e+01 5.563371870e+01 6.233543914e+01 1.44 3.292215121e+01 5.208616333e+01 5.873926810e+01 1.46 3.016017199e+01 4.877467735e+01 5.529493363e+01 1.48 2.749155661e+01 4.570751494e+01 5.198302297e+01 1.50 2.493437828e+01 4.281280314e+01 4.879615312e+01 1.52 2.248164659e+01 4.003419492e+01 4.574191829e+01 1.54 2.013964800e+01 3.733085351e+01 4.278943078e+01 1.56 1.787583970e+01 3.467450090e+01 3.996622621e+01 1.58 1.565628381e+01 3.208277874e+01 3.725111927e+01 1.60 1.346136578e+01 2.956533640e+01 3.461005764e+01 1.62 1.129844607e+01 2.710129478e+01 3.201070835e+01 1.64 9.210754890e+00 2.468513174e+01 2.942266275e+01 1.66 7.225547522e+00 2.233515127e+01 2.689039167e+01 1.68 5.344530522e+00 2.004614722e+01 2.449171943e+01 1.70 3.561937484e+00 1.779181990e+01 2.220222557e+01 1.72 1.880773897e+00 1.555600607e+01 2.000994405e+01 1.74 3.135612236e-01 1.335965601e+01 1.792459241e+01 1.76 -1.128208175e+00 1.126050775e+01 1.593697345e+01 1.78 -2.432823848e+00 9.279653680e+00 1.403434850e+01 1.80 -3.597602186e+00 7.415037458e+00 1.220873064e+01 1.82 -4.633337764e+00 5.667696823e+00 1.046969872e+01 1.84 -5.549016317e+00 4.046500756e+00 8.802867712e+00 1.86 -6.344459000e+00 2.548212753e+00 7.193979657e+00 1.88 -7.043780041e+00 1.163848958e+00 5.664084743e+00 1.90 -7.668896761e+00 -1.175304926e-01 4.243325020e+00 1.92 -8.235318403e+00 -1.300512279e+00 2.915269324e+00 1.94 -8.741425613e+00 -2.380120310e+00 1.662383078e+00 1.96 -9.184248169e+00 -3.372478240e+00 4.707396163e-01 1.98 -9.567585598e+00 -4.279384417e+00 -6.708388286e-01 2.00 -9.891458029e+00 -5.088854682e+00 -1.739008788e+00 2.02 -1.016306594e+01 -5.813399223e+00 -2.727308243e+00 2.04 -1.039270266e+01 -6.471763506e+00 -3.636299041e+00 2.06 -1.059103544e+01 -7.078077930e+00 -4.469716139e+00 2.08 -1.076823541e+01 -7.641186740e+00 -5.232823468e+00 2.10 -1.093216094e+01 -8.163855171e+00 -5.932107280e+00 2.12 -1.108052258e+01 -8.634474221e+00 -6.572590749e+00 2.14 -1.121546900e+01 -9.053924568e+00 -7.163512970e+00 2.16 -1.133709586e+01 -9.426426878e+00 -7.714905985e+00 2.18 -1.143252694e+01 -9.759023315e+00 -8.235318350e+00 2.20 -1.150492218e+01 -1.005963643e+01 -8.731598452e+00 2.22 -1.155756874e+01 -1.033582828e+01 -9.199873417e+00 2.24 -1.158883301e+01 -1.059401769e+01 -9.640073740e+00 2.26 -1.160457959e+01 -1.083922889e+01 -1.003601316e+01 2.28 -1.160914382e+01 -1.107571605e+01 -1.037764341e+01 2.30 -1.160544737e+01 -1.130698696e+01 -1.067324996e+01 2.32 -1.159532191e+01 -1.152022248e+01 -1.093019038e+01 2.34 -1.157996356e+01 -1.171361045e+01 -1.115463307e+01 2.36 -1.156041279e+01 -1.189023589e+01 -1.135145663e+01 2.38 -1.153796061e+01 -1.203820884e+01 -1.152432395e+01 2.40 -1.151439858e+01 -1.215628247e+01 -1.167591240e+01 2.42 -1.149204360e+01 -1.224769113e+01 -1.180819586e+01 2.44 -1.147349667e+01 -1.231585664e+01 -1.192014611e+01 2.46 -1.146116958e+01 -1.236432449e+01 -1.201305225e+01 2.48 -1.145549617e+01 -1.239382822e+01 -1.208848426e+01 2.50 -1.145579956e+01 -1.240546645e+01 -1.214819385e+01 2.52 -1.146160745e+01 -1.240324564e+01 -1.219573116e+01 2.54 -1.147043042e+01 -1.239091465e+01 -1.223411151e+01 2.56 -1.147905725e+01 -1.237188924e+01 -1.226555642e+01 2.58 -1.148965464e+01 -1.234587060e+01 -1.229143283e+01 2.60 -1.150353189e+01 -1.230247404e+01 -1.231244152e+01 2.62 -1.151655832e+01 -1.224467650e+01 -1.232908687e+01 2.64 -1.152814835e+01 -1.217695201e+01 -1.234246297e+01 2.66 -1.153352238e+01 -1.210303795e+01 -1.235164881e+01 2.68 -1.152824534e+01 -1.202564911e+01 -1.234552353e+01 2.70 -1.151169201e+01 -1.194635005e+01 -1.232382517e+01 2.72 -1.148360119e+01 -1.186565139e+01 -1.228783535e+01 2.74 -1.144331573e+01 -1.178330371e+01 -1.223918719e+01 2.76 -1.138853189e+01 -1.169868303e+01 -1.217987884e+01 2.78 -1.132079289e+01 -1.161115172e+01 -1.211225348e+01 2.80 -1.124253062e+01 -1.152033332e+01 -1.203894409e+01 2.82 -1.115637383e+01 -1.142630261e+01 -1.196278630e+01 2.84 -1.106491311e+01 -1.132971799e+01 -1.188670814e+01 2.86 -1.097042605e+01 -1.123190537e+01 -1.180740031e+01 2.88 -1.087490350e+01 -1.113486801e+01 -1.172157598e+01 2.90 -1.078012970e+01 -1.104117948e+01 -1.163311374e+01 2.92 -1.068756697e+01 -1.095374379e+01 -1.154547579e+01 2.94 -1.059836766e+01 -1.087547757e+01 -1.146150983e+01 2.96 -1.051337648e+01 -1.080904382e+01 -1.138326748e+01 2.98 -1.043202774e+01 -1.075424813e+01 -1.130972428e+01 3.00 -1.035435790e+01 -1.070979964e+01 -1.123921033e+01 3.02 -1.028163258e+01 -1.067561044e+01 -1.117142499e+01 3.04 -1.021470227e+01 -1.064856922e+01 -1.110535788e+01 3.06 -1.015400129e+01 -1.062764716e+01 -1.103964660e+01 3.08 -1.009962491e+01 -1.061326956e+01 -1.097294414e+01 3.10 -1.005141797e+01 -1.060588393e+01 -1.090421276e+01 3.12 -1.000901956e+01 -1.059702718e+01 -1.083291683e+01 3.14 -9.971852047e+00 -1.058477248e+01 -1.075912617e+01 3.16 -9.939089852e+00 -1.056931805e+01 -1.068354608e+01 3.18 -9.908983921e+00 -1.055078321e+01 -1.060747229e+01 3.20 -9.879402918e+00 -1.052922711e+01 -1.053265544e+01 3.22 -9.850158256e+00 -1.050467809e+01 -1.046106851e+01 3.24 -9.821209387e+00 -1.047717113e+01 -1.039460538e+01 3.26 -9.792729187e+00 -1.044678961e+01 -1.033477982e+01 3.28 -9.765270249e+00 -1.041370597e+01 -1.028251131e+01 3.30 -9.738746656e+00 -1.037821478e+01 -1.023805907e+01 3.32 -9.711408132e+00 -1.034075119e+01 -1.020111103e+01 3.34 -9.683203939e+00 -1.030188838e+01 -1.017098550e+01 3.36 -9.654209265e+00 -1.026231040e+01 -1.014688904e+01 3.38 -9.624573308e+00 -1.022276105e+01 -1.012819443e+01 3.40 -9.594514153e+00 -1.018397525e+01 -1.011473441e+01 3.42 -9.564301476e+00 -1.014660534e+01 -1.010707534e+01 3.44 -9.534082564e+00 -1.011115819e+01 -1.010066418e+01 3.46 -9.504054445e+00 -1.007795750e+01 -1.009195874e+01 3.48 -9.474507007e+00 -1.004713904e+01 -1.008109152e+01 3.50 -9.445701270e+00 -1.001867575e+01 -1.006738915e+01 3.52 -9.417851181e+00 -9.992420238e+00 -1.005043115e+01 3.54 -9.391112451e+00 -9.968147778e+00 -1.003053257e+01 3.56 -9.365579411e+00 -9.945586076e+00 -1.000802412e+01 3.58 -9.341289497e+00 -9.924426555e+00 -9.983242060e+00 3.60 -9.318233838e+00 -9.904321750e+00 -9.956517935e+00 3.62 -9.296371637e+00 -9.884880277e+00 -9.928169148e+00 3.64 -9.275645721e+00 -9.865339588e+00 -9.898491291e+00 3.66 -9.255996786e+00 -9.844649434e+00 -9.867753102e+00 3.68 -9.237374419e+00 -9.822817543e+00 -9.836194526e+00 3.70 -9.219743773e+00 -9.799928522e+00 -9.804027933e+00 3.72 -9.203087705e+00 -9.776096323e+00 -9.771442102e+00 3.74 -9.187404951e+00 -9.751462081e+00 -9.738608152e+00 3.76 -9.172705458e+00 -9.726189919e+00 -9.705686308e+00 3.78 -9.159004226e+00 -9.700461034e+00 -9.672832229e+00 3.80 -9.146314880e+00 -9.674466547e+00 -9.640201690e+00 3.82 -9.134643907e+00 -9.648399753e+00 -9.607952690e+00 3.84 -9.123986102e+00 -9.622448424e+00 -9.576244557e+00 3.86 -9.114321363e+00 -9.596787752e+00 -9.545234270e+00 3.88 -9.105612755e+00 -9.571574430e+00 -9.515070941e+00 3.90 -9.097805549e+00 -9.546942154e+00 -9.485890003e+00 3.92 -9.090826966e+00 -9.522998692e+00 -9.457808949e+00 3.94 -9.084586343e+00 -9.499824467e+00 -9.430926315e+00 3.96 -9.078975557e+00 -9.477472522e+00 -9.405324811e+00 3.98 -9.073869643e+00 -9.455969605e+00 -9.381078351e+00 4.00 -9.069127606e+00 -9.435318123e+00 -9.358261353e+00 4.02 -9.064594261e+00 -9.415498695e+00 -9.336957570e+00 4.04 -9.060143506e+00 -9.396473059e+00 -9.317265322e+00 4.06 -9.055614837e+00 -9.378187164e+00 -9.299296472e+00 4.08 -9.050798576e+00 -9.360574266e+00 -9.283167810e+00 4.10 -9.045463655e+00 -9.343557960e+00 -9.268985352e+00 4.12 -9.039363215e+00 -9.327055050e+00 -9.256823823e+00 4.14 -9.032242223e+00 -9.310978213e+00 -9.246704954e+00 4.16 -9.023846472e+00 -9.295238428e+00 -9.238578736e+00 4.18 -9.013932010e+00 -9.279747135e+00 -9.232311515e+00 4.20 -9.002273827e+00 -9.264418110e+00 -9.227596639e+00 4.22 -8.988672665e+00 -9.249169021e+00 -9.223884130e+00 4.24 -8.972958974e+00 -9.233922678e+00 -9.220833752e+00 4.26 -8.954993414e+00 -9.218607969e+00 -9.218129675e+00 4.28 -8.934663806e+00 -9.202666054e+00 -9.215483629e+00 4.30 -8.911878912e+00 -9.185501018e+00 -9.212648929e+00 4.32 -8.886559949e+00 -9.167136868e+00 -9.209428679e+00 4.34 -8.858631101e+00 -9.147615524e+00 -9.205678542e+00 4.36 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-9.057562179e+00 4.72 -7.633734210e+00 -8.689777050e+00 -9.047395711e+00 4.74 -7.566152588e+00 -8.666429879e+00 -9.037052790e+00 4.76 -7.504263206e+00 -8.643025866e+00 -9.026471028e+00 4.78 -7.448361555e+00 -8.619437157e+00 -9.015571242e+00 4.80 -7.398567260e+00 -8.595531375e+00 -9.004256666e+00 4.82 -7.354853971e+00 -8.571179621e+00 -8.992412547e+00 4.84 -7.316947462e+00 -8.546264942e+00 -8.979906353e+00 4.86 -7.282794414e+00 -8.520690636e+00 -8.966588833e+00 4.88 -7.251761254e+00 -8.494387650e+00 -8.952296193e+00 4.90 -7.223839052e+00 -8.467320378e+00 -8.936853626e+00 4.92 -7.199004604e+00 -8.439490298e+00 -8.920080379e+00 4.94 -7.177039616e+00 -8.409996444e+00 -8.900889100e+00 4.96 -7.157722641e+00 -8.377863170e+00 -8.878100088e+00 4.98 -7.140999086e+00 -8.343047351e+00 -8.851393389e+00 5.00 -7.126785526e+00 -8.305567673e+00 -8.820469833e+00 5.02 -7.114961518e+00 -8.265516273e+00 -8.785080492e+00 5.04 -7.105363667e+00 -8.223068092e+00 -8.745057941e+00 5.06 -7.097783541e+00 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-7.018353393e+00 5.78 -6.979245189e+00 -6.994428799e+00 -7.006849296e+00 5.80 -6.976936011e+00 -6.988127570e+00 -6.997140429e+00 5.82 -6.974986235e+00 -6.982853518e+00 -6.989078202e+00 5.84 -6.973402724e+00 -6.978548905e+00 -6.982541102e+00 5.86 -6.972186599e+00 -6.975175053e+00 -6.977443713e+00 5.88 -6.971333304e+00 -6.972718461e+00 -6.973745732e+00 5.90 -6.970832832e+00 -6.971197557e+00 -6.971461462e+00 5.92 -6.970670125e+00 -6.970670125e+00 -6.970670125e+00 5.94 -6.970670125e+00 -6.970670125e+00 -6.970670125e+00 5.96 -6.970670125e+00 -6.970670125e+00 -6.970670125e+00 5.98 -6.970670125e+00 -6.970670125e+00 -6.970670125e+00 6.00 -6.970670125e+00 -6.970670125e+00 -6.970670125e+00