# 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 = KLi3 # 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 3.887194724e+02 nan nan 1.12 3.626891256e+02 nan nan 1.14 3.385994586e+02 nan nan 1.16 3.162864140e+02 nan nan 1.18 2.955996278e+02 nan nan 1.20 2.764061902e+02 3.884523347e+02 nan 1.22 2.585827008e+02 nan nan 1.24 2.420187061e+02 3.422105994e+02 nan 1.26 2.266109122e+02 3.214252988e+02 3.594580713e+02 1.28 2.122682912e+02 3.020388296e+02 3.381299324e+02 1.30 1.989072543e+02 2.839422375e+02 3.182124869e+02 1.32 1.864455744e+02 2.670364156e+02 2.995959664e+02 1.34 1.748173833e+02 2.512329373e+02 2.821808508e+02 1.36 1.639597085e+02 2.364500293e+02 2.658799283e+02 1.38 1.538126601e+02 2.226088033e+02 2.506089033e+02 1.40 1.443260730e+02 2.096422461e+02 2.362916810e+02 1.42 1.354519359e+02 1.974868220e+02 2.228608421e+02 1.44 1.271454690e+02 1.860879673e+02 2.102512687e+02 1.46 1.193666287e+02 1.753908550e+02 1.984063554e+02 1.48 1.120791333e+02 1.653451078e+02 1.872725675e+02 1.50 1.052493353e+02 1.559062950e+02 1.768019423e+02 1.52 9.884607469e+01 1.470355175e+02 1.669478492e+02 1.54 9.284099580e+01 1.386939383e+02 1.576719490e+02 1.56 8.720640733e+01 1.308463439e+02 1.489370050e+02 1.58 8.191870101e+01 1.234597224e+02 1.407064603e+02 1.60 7.695351752e+01 1.165022259e+02 1.329493169e+02 1.62 7.229088035e+01 1.099478934e+02 1.256369196e+02 1.64 6.791026293e+01 1.037721400e+02 1.187421719e+02 1.66 6.379203747e+01 9.795063493e+01 1.122392484e+02 1.68 5.991984167e+01 9.246085411e+01 1.061035291e+02 1.70 5.627730207e+01 8.728341784e+01 1.003108560e+02 1.72 5.285104123e+01 8.239870844e+01 9.484333786e+01 1.74 4.962713595e+01 7.778872016e+01 8.968183055e+01 1.76 4.659251907e+01 7.343671392e+01 8.480671758e+01 1.78 4.373565376e+01 6.932736779e+01 8.020122964e+01 1.80 4.104519522e+01 6.544677805e+01 7.584945530e+01 1.82 3.851100305e+01 6.178219198e+01 7.173562752e+01 1.84 3.612500292e+01 5.832065943e+01 6.784382774e+01 1.86 3.387830915e+01 5.504985605e+01 6.416326157e+01 1.88 3.176267349e+01 5.195851436e+01 6.068125999e+01 1.90 2.977041002e+01 4.903608013e+01 5.738589790e+01 1.92 2.789433206e+01 4.627259079e+01 5.426567170e+01 1.94 2.612770003e+01 4.365828902e+01 5.131023791e+01 1.96 2.446383892e+01 4.118571180e+01 4.851083882e+01 1.98 2.289583674e+01 3.884660962e+01 4.585830713e+01 2.00 2.141984716e+01 3.663313267e+01 4.334411573e+01 2.02 2.003045374e+01 3.453777167e+01 4.096077972e+01 2.04 1.872228664e+01 3.255325421e+01 3.870043109e+01 2.06 1.749094432e+01 3.067415649e+01 3.655724729e+01 2.08 1.633194878e+01 2.889447731e+01 3.452501588e+01 2.10 1.524103344e+01 2.720864446e+01 3.259772949e+01 2.12 1.421420336e+01 2.561148633e+01 3.076978723e+01 2.14 1.324752167e+01 2.409812741e+01 2.903593561e+01 2.16 1.233715234e+01 2.266332283e+01 2.739107477e+01 2.18 1.148040133e+01 2.130402252e+01 2.583089259e+01 2.20 1.067432452e+01 2.001585880e+01 2.435038437e+01 2.22 9.915563049e+00 1.879586695e+01 2.294621498e+01 2.24 9.201572014e+00 1.764072949e+01 2.161447933e+01 2.26 8.530026547e+00 1.654723116e+01 2.035152133e+01 2.28 7.898417288e+00 1.551236781e+01 1.915393186e+01 2.30 7.304388629e+00 1.453331768e+01 1.801748865e+01 2.32 6.745726417e+00 1.360741571e+01 1.693983147e+01 2.34 6.220347526e+00 1.273213098e+01 1.591834609e+01 2.36 5.726291046e+00 1.190452222e+01 1.495011823e+01 2.38 5.261710822e+00 1.112288296e+01 1.403239938e+01 2.40 4.824869066e+00 1.038503928e+01 1.316259646e+01 2.42 4.414130746e+00 9.688312683e+00 1.233826266e+01 2.44 4.027673249e+00 9.031135887e+00 1.155708934e+01 2.46 3.664016672e+00 8.411559083e+00 1.081689838e+01 2.48 3.322320501e+00 7.827581648e+00 1.011524874e+01 2.50 3.001227011e+00 7.277203926e+00 9.449872466e+00 2.52 2.699498409e+00 6.758557038e+00 8.819968082e+00 2.54 2.416057688e+00 6.269914938e+00 8.223761441e+00 2.56 2.149828337e+00 5.809291325e+00 7.659552005e+00 2.58 1.899796288e+00 5.375502007e+00 7.125742098e+00 2.60 1.664775906e+00 4.966937633e+00 6.620827003e+00 2.62 1.444228781e+00 4.581675982e+00 6.143385663e+00 2.64 1.237321640e+00 4.218531624e+00 5.692072102e+00 2.66 1.043276310e+00 3.876422381e+00 5.265607637e+00 2.68 8.613648810e-01 3.554019722e+00 4.862773957e+00 2.70 6.909054011e-01 3.250078294e+00 4.482407083e+00 2.72 5.310554253e-01 2.963432804e+00 4.122987051e+00 2.74 3.814074959e-01 2.692994873e+00 3.783831457e+00 2.76 2.414628567e-01 2.437749783e+00 3.464045521e+00 2.78 1.106765429e-01 2.196753164e+00 3.162614927e+00 2.80 -1.146348021e-02 1.969127610e+00 2.878566814e+00 2.82 -1.254387213e-01 1.754059241e+00 2.610967700e+00 2.84 -2.317022875e-01 1.550794242e+00 2.358921971e+00 2.86 -3.307119382e-01 1.358635376e+00 2.121570838e+00 2.88 -4.232021600e-01 1.176938504e+00 1.898087166e+00 2.90 -5.090806427e-01 1.005109124e+00 1.687640417e+00 2.92 -5.887267531e-01 8.425989493e-01 1.489542578e+00 2.94 -6.624949026e-01 6.889025420e-01 1.302847369e+00 2.96 -7.307162522e-01 5.435540237e-01 1.126988561e+00 2.98 -7.937003697e-01 4.061238771e-01 9.615192970e-01 3.00 -8.517367672e-01 2.762158560e-01 8.058073039e-01 3.02 -9.050963301e-01 1.534640192e-01 6.592587998e-01 3.04 -9.541758771e-01 3.740258747e-02 5.210308821e-01 3.06 -9.990726651e-01 -7.217187769e-02 3.908837565e-01 3.08 -1.039970426e+00 -1.755218017e-01 2.684096496e-01 3.10 -1.077084974e+00 -2.728950468e-01 1.531423405e-01 3.12 -1.110618240e+00 -3.645526275e-01 4.464964174e-02 3.14 -1.140759399e+00 -4.507385338e-01 -5.746851841e-02 3.16 -1.167685936e+00 -5.317077800e-01 -1.535820489e-01 3.18 -1.191564647e+00 -6.080796186e-01 -2.440326636e-01 3.20 -1.212552568e+00 -6.795254972e-01 -3.291358453e-01 3.22 -1.230797839e+00 -7.462582831e-01 -4.091827875e-01 3.24 -1.246603569e+00 -8.084789618e-01 -4.844422965e-01 3.26 -1.260192668e+00 -8.663782244e-01 -5.551626367e-01 3.28 -1.271344178e+00 -9.201705953e-01 -6.215733065e-01 3.30 -1.280194698e+00 -9.700758845e-01 -6.838867315e-01 3.32 -1.286872759e+00 -1.016154752e+00 -7.422998645e-01 3.34 -1.291499620e+00 -1.058572676e+00 -7.969956855e-01 3.36 -1.294189987e+00 -1.097488622e+00 -8.481445956e-01 3.38 -1.295052655e+00 -1.133055649e+00 -8.959057009e-01 3.40 -1.294191086e+00 -1.165421404e+00 -9.404279864e-01 3.42 -1.291703901e+00 -1.194727870e+00 -9.818513793e-01 3.44 -1.287685328e+00 -1.221450532e+00 -1.020307705e+00 3.46 -1.282225576e+00 -1.245318210e+00 -1.055921537e+00 3.48 -1.275411160e+00 -1.266462727e+00 -1.088810955e+00 3.50 -1.267325182e+00 -1.285021061e+00 -1.119259932e+00 3.52 -1.258047566e+00 -1.301124080e+00 -1.147419102e+00 3.54 -1.247680755e+00 -1.314896839e+00 -1.173145162e+00 3.56 -1.236275776e+00 -1.326458848e+00 -1.196503203e+00 3.58 -1.223894707e+00 -1.335924296e+00 -1.217579904e+00 3.60 -1.210607806e+00 -1.343402263e+00 -1.236478070e+00 3.62 -1.196482641e+00 -1.348996904e+00 -1.253295153e+00 3.64 -1.181643484e+00 -1.352807624e+00 -1.268123726e+00 3.66 -1.166185329e+00 -1.354929248e+00 -1.281051884e+00 3.68 -1.150043311e+00 -1.355452182e+00 -1.292163618e+00 3.70 -1.133280912e+00 -1.354462579e+00 -1.301539124e+00 3.72 -1.115958464e+00 -1.352284274e+00 -1.309255088e+00 3.74 -1.098133299e+00 -1.348765253e+00 -1.315384931e+00 3.76 -1.079859877e+00 -1.343917099e+00 -1.319999027e+00 3.78 -1.061189897e+00 -1.337818735e+00 -1.323165002e+00 3.80 -1.042172404e+00 -1.330544609e+00 -1.325239909e+00 3.82 -1.022853875e+00 -1.322164994e+00 -1.325956500e+00 3.84 -1.003278305e+00 -1.312746284e+00 -1.325356271e+00 3.86 -9.834872765e-01 -1.302351282e+00 -1.323506284e+00 3.88 -9.635200270e-01 -1.291039484e+00 -1.320470074e+00 3.90 -9.434135125e-01 -1.278867339e+00 -1.316307915e+00 3.92 -9.232024668e-01 -1.265888511e+00 -1.311077059e+00 3.94 -9.029194603e-01 -1.252154115e+00 -1.304831968e+00 3.96 -8.825949594e-01 -1.237712940e+00 -1.297624514e+00 3.98 -8.622573880e-01 -1.222611657e+00 -1.289504172e+00 4.00 -8.419331916e-01 -1.206895008e+00 -1.280518194e+00 4.02 -8.216469057e-01 -1.190605980e+00 -1.270711765e+00 4.04 -8.014212290e-01 -1.173785952e+00 -1.260128147e+00 4.06 -7.812771009e-01 -1.156474839e+00 -1.248808809e+00 4.08 -7.612530744e-01 -1.138711206e+00 -1.236793544e+00 4.10 -7.413641501e-01 -1.120532376e+00 -1.224120580e+00 4.12 -7.216022013e-01 -1.101974510e+00 -1.210826674e+00 4.14 -7.019833066e-01 -1.083072691e+00 -1.196947207e+00 4.16 -6.825220606e-01 -1.063860977e+00 -1.182516264e+00 4.18 -6.632316988e-01 -1.044372451e+00 -1.167566710e+00 4.20 -6.441242212e-01 -1.024639264e+00 -1.152130266e+00 4.22 -6.252105163e-01 -1.004692659e+00 -1.136237574e+00 4.24 -6.065004817e-01 -9.845629953e-01 -1.119918263e+00 4.26 -5.880031417e-01 -9.642797634e-01 -1.103201007e+00 4.28 -5.697267598e-01 -9.438715919e-01 -1.086132894e+00 4.30 -5.516789458e-01 -9.233662537e-01 -1.068830813e+00 4.32 -5.338667560e-01 -9.027974071e-01 -1.051189715e+00 4.34 -5.162967855e-01 -8.822330963e-01 -1.033237978e+00 4.36 -4.989752526e-01 -8.616387603e-01 -1.015002970e+00 4.38 -4.819080736e-01 -8.410404770e-01 -9.965111136e-01 4.40 -4.651009287e-01 -8.204632244e-01 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-4.760387904e-01 -6.266000922e-01 4.78 -2.019251461e-01 -4.592761832e-01 -6.075574802e-01 4.80 -1.913346850e-01 -4.428309472e-01 -5.886824871e-01 4.82 -1.810910689e-01 -4.267091576e-01 -5.699907892e-01 4.84 -1.711949488e-01 -4.109162043e-01 -5.514976037e-01 4.86 -1.616464000e-01 -3.954568136e-01 -5.332176647e-01 4.88 -1.524449016e-01 -3.803350697e-01 -5.151652001e-01 4.90 -1.435893211e-01 -3.655544368e-01 -4.973539071e-01 4.92 -1.350779041e-01 -3.511177803e-01 -4.797969276e-01 4.94 -1.269166594e-01 -3.370273888e-01 -4.625068242e-01 4.96 -1.192385941e-01 -3.232849951e-01 -4.454955569e-01 4.98 -1.118730088e-01 -3.098917974e-01 -4.287744604e-01 5.00 -1.048183291e-01 -2.968484800e-01 -4.123723834e-01 5.02 -9.807212783e-02 -2.841552334e-01 -3.962848346e-01 5.04 -9.163116519e-02 -2.718117750e-01 -3.805136194e-01 5.06 -8.549143277e-02 -2.598173677e-01 -3.650679161e-01 5.08 -7.964820173e-02 -2.481708396e-01 -3.499561244e-01 5.10 -7.409607354e-02 -2.368706024e-01 -3.351858602e-01 5.12 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-1.317746956e-01 5.48 -1.367291328e-02 -8.377033846e-02 -1.239273480e-01 5.50 -1.225679709e-02 -7.857208608e-02 -1.164192064e-01 5.52 -1.095733128e-02 -7.361701820e-02 -1.092438226e-01 5.54 -9.766989679e-03 -6.889862530e-02 -1.023943482e-01 5.56 -8.678530672e-03 -6.441028972e-02 -9.586356844e-02 5.58 -7.685007094e-03 -6.014530358e-02 -8.964393595e-02 5.60 -6.779773481e-03 -5.609688635e-02 -8.372760544e-02 5.62 -5.956490823e-03 -5.225820220e-02 -7.810646776e-02 5.64 -5.209129005e-03 -4.862237688e-02 -7.277218399e-02 5.66 -4.531967113e-03 -4.518251431e-02 -6.771621934e-02 5.68 -3.919591793e-03 -4.195325094e-02 -6.292987641e-02 5.70 -3.366893850e-03 -3.893621860e-02 -5.840432790e-02 5.72 -2.869063278e-03 -3.608709908e-02 -5.413064862e-02 5.74 -2.421582907e-03 -3.339989770e-02 -5.009984655e-02 5.76 -2.020220840e-03 -3.086859525e-02 -4.630289288e-02 5.78 -1.661021871e-03 -2.848716731e-02 -4.273075097e-02 5.80 -1.340298043e-03 -2.624960271e-02 -3.937440406e-02 5.82 -1.054618504e-03 -2.414992112e-02 -3.622488168e-02 5.84 -8.007988168e-04 -2.218218974e-02 -3.327328461e-02 5.86 -5.841869501e-04 -2.034053897e-02 -3.051080846e-02 5.88 -4.905313680e-04 -1.861917705e-02 -2.792876557e-02 5.90 -4.059281912e-04 -1.701240368e-02 -2.551860552e-02 5.92 -3.298342051e-04 -1.551462258e-02 -2.327193388e-02 5.94 -2.615471119e-04 -1.412035292e-02 -2.118052938e-02 5.96 -2.004101348e-04 -1.282423965e-02 -1.923635948e-02 5.98 -1.458103253e-04 -1.162106279e-02 -1.743159419e-02 6.00 -9.717679981e-05 -1.050574558e-02 -1.575861836e-02