# 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 = K3Rb # 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 2024-11-27 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 1.321917465e+03 nan nan 1.16 1.239159561e+03 nan nan 1.18 1.162299984e+03 nan nan 1.20 1.090846948e+03 nan nan 1.22 1.024360150e+03 nan nan 1.24 9.624353881e+02 nan nan 1.26 9.047120756e+02 nan nan 1.28 8.508612934e+02 nan nan 1.30 8.005837562e+02 1.119212095e+03 nan 1.32 7.536071321e+02 1.056196404e+03 1.176046198e+03 1.34 7.096840335e+02 9.971856501e+02 1.111200403e+03 1.36 6.685869502e+02 9.418816271e+02 1.050401054e+03 1.38 6.301103028e+02 8.900136056e+02 9.933538347e+02 1.40 5.940628999e+02 8.413373331e+02 9.397877344e+02 1.42 5.602701031e+02 7.956241163e+02 8.894587603e+02 1.44 5.285709668e+02 7.526655511e+02 8.421406121e+02 1.46 4.988180236e+02 7.122700532e+02 7.976243265e+02 1.48 4.708777576e+02 6.742658403e+02 7.557212707e+02 1.50 4.446255124e+02 6.384897246e+02 7.162554162e+02 1.52 4.199461777e+02 6.047940222e+02 6.790635070e+02 1.54 3.967331270e+02 5.730424541e+02 6.439983788e+02 1.56 3.748901406e+02 5.431098523e+02 6.109205985e+02 1.58 3.543269941e+02 5.148787124e+02 5.797020485e+02 1.60 3.349605734e+02 4.882390623e+02 5.502242997e+02 1.62 3.167143087e+02 4.630903836e+02 5.223779460e+02 1.64 2.995170624e+02 4.393370326e+02 4.960590921e+02 1.66 2.833014661e+02 4.168936747e+02 4.711729742e+02 1.68 2.680077426e+02 3.956794133e+02 4.476311257e+02 1.70 2.535777912e+02 3.756174486e+02 4.253530563e+02 1.72 2.399588488e+02 3.566360981e+02 4.042614542e+02 1.74 2.271009629e+02 3.386705413e+02 3.842851841e+02 1.76 2.149584069e+02 3.216596304e+02 3.653580610e+02 1.78 2.034884090e+02 3.055476092e+02 3.474194907e+02 1.80 1.926502356e+02 2.902820476e+02 3.304126792e+02 1.82 1.824064233e+02 2.758138951e+02 3.142841876e+02 1.84 1.727223143e+02 2.620975535e+02 2.989831791e+02 1.86 1.635641911e+02 2.490902425e+02 2.844641842e+02 1.88 1.549023159e+02 2.367526416e+02 2.706832507e+02 1.90 1.467078082e+02 2.250480483e+02 2.576005213e+02 1.92 1.389536085e+02 2.139420216e+02 2.451775273e+02 1.94 1.316136974e+02 2.034022416e+02 2.333782018e+02 1.96 1.246655669e+02 1.933981553e+02 2.221683378e+02 1.98 1.180866455e+02 1.839012909e+02 2.115156288e+02 2.00 1.118561261e+02 1.748843410e+02 2.013909565e+02 2.02 1.059550855e+02 1.663213698e+02 1.917658441e+02 2.04 1.003650005e+02 1.581881338e+02 1.826146497e+02 2.06 9.506846987e+01 1.504615583e+02 1.739118890e+02 2.08 9.004941380e+01 1.431196026e+02 1.656344427e+02 2.10 8.529213937e+01 1.361423467e+02 1.577598678e+02 2.12 8.078277337e+01 1.295103113e+02 1.502669491e+02 2.14 7.650770351e+01 1.232058720e+02 1.431353925e+02 2.16 7.245364579e+01 1.172117317e+02 1.363469380e+02 2.18 6.860930744e+01 1.115111137e+02 1.298836206e+02 2.20 6.496344800e+01 1.060888406e+02 1.237289059e+02 2.22 6.150525604e+01 1.009301954e+02 1.178670920e+02 2.24 5.822483705e+01 9.602130028e+01 1.122828384e+02 2.26 5.511290312e+01 9.134896415e+01 1.069622072e+02 2.28 5.216061138e+01 8.690096823e+01 1.018921960e+02 2.30 4.935926626e+01 8.266568029e+01 9.706019803e+01 2.32 4.670138956e+01 7.863212231e+01 9.245430022e+01 2.34 4.417985827e+01 7.478995895e+01 8.806322279e+01 2.36 4.178756308e+01 7.112919523e+01 8.387637825e+01 2.38 3.951780304e+01 6.764081805e+01 7.988397673e+01 2.40 3.736470403e+01 6.431641225e+01 7.607684766e+01 2.42 3.532237874e+01 6.114762799e+01 7.244583024e+01 2.44 3.338521024e+01 5.812741643e+01 6.898315590e+01 2.46 3.154787004e+01 5.524860345e+01 6.568083936e+01 2.48 2.980529631e+01 5.250446674e+01 6.253132706e+01 2.50 2.815256686e+01 4.988848230e+01 5.952740551e+01 2.52 2.658508185e+01 4.739468447e+01 5.666226715e+01 2.54 2.509869397e+01 4.501791633e+01 5.392955296e+01 2.56 2.368923658e+01 4.275287334e+01 5.132309719e+01 2.58 2.235264471e+01 4.059454665e+01 4.883702546e+01 2.60 2.108499955e+01 3.853807902e+01 4.646570891e+01 2.62 1.988308868e+01 3.657902730e+01 4.420382232e+01 2.64 1.874356692e+01 3.471321350e+01 4.204630106e+01 2.66 1.766321258e+01 3.293652651e+01 3.998828675e+01 2.68 1.663866817e+01 3.124503418e+01 3.802461242e+01 2.70 1.566723626e+01 2.963496689e+01 3.615142469e+01 2.72 1.474650380e+01 2.810270376e+01 3.436455505e+01 2.74 1.387387699e+01 2.664459194e+01 3.265955120e+01 2.76 1.304691386e+01 2.525732664e+01 3.103336596e+01 2.78 1.226331286e+01 2.393788132e+01 2.948232232e+01 2.80 1.152090182e+01 2.268281477e+01 2.800294338e+01 2.82 1.081762732e+01 2.148912109e+01 2.659194014e+01 2.84 1.015154473e+01 2.035431129e+01 2.524619944e+01 2.86 9.520808912e+00 1.927548960e+01 2.396277218e+01 2.88 8.923665835e+00 1.824973695e+01 2.273884856e+01 2.90 8.358445033e+00 1.727477639e+01 2.157164324e+01 2.92 7.823553011e+00 1.634806294e+01 2.045882343e+01 2.94 7.317467568e+00 1.546716261e+01 1.939797757e+01 2.96 6.838733008e+00 1.462974974e+01 1.838680898e+01 2.98 6.385956170e+00 1.383360473e+01 1.742312728e+01 3.00 5.957803216e+00 1.307661199e+01 1.650480889e+01 3.02 5.552887050e+00 1.235675804e+01 1.562986419e+01 3.04 5.170079687e+00 1.167212954e+01 1.479641239e+01 3.06 4.808264052e+00 1.102086793e+01 1.400261237e+01 3.08 4.466314472e+00 1.040123712e+01 1.324669751e+01 3.10 4.143157730e+00 9.811700799e+00 1.252697110e+01 3.12 3.837771889e+00 9.250717785e+00 1.184180233e+01 3.14 3.549131851e+00 8.716835943e+00 1.118962282e+01 3.16 3.276056156e+00 8.208688670e+00 1.056881341e+01 3.18 3.017987303e+00 7.724971781e+00 9.977871964e+00 3.20 2.774195816e+00 7.264478592e+00 9.415634940e+00 3.22 2.543876570e+00 6.826104629e+00 8.880646579e+00 3.24 2.326273035e+00 6.408782521e+00 8.371499878e+00 3.26 2.120675063e+00 6.011509718e+00 7.887218345e+00 3.28 1.926416643e+00 5.633343839e+00 7.426583483e+00 3.30 1.742873623e+00 5.273398064e+00 6.988430039e+00 3.32 1.569461425e+00 4.930836625e+00 6.571644496e+00 3.34 1.405632770e+00 4.604870471e+00 6.175163748e+00 3.36 1.250875419e+00 4.294753148e+00 5.797973898e+00 3.38 1.104709960e+00 3.999776955e+00 5.439109160e+00 3.40 9.666876406e-01 3.719269400e+00 5.097650806e+00 3.42 8.363882826e-01 3.452589989e+00 4.772726133e+00 3.44 7.134182622e-01 3.199127356e+00 4.463507415e+00 3.46 5.974085893e-01 2.958296754e+00 4.169210796e+00 3.48 4.880130819e-01 2.729537882e+00 3.889095115e+00 3.50 3.849066447e-01 2.512313051e+00 3.622460628e+00 3.52 2.877836554e-01 2.306105660e+00 3.368647629e+00 3.54 1.962799534e-01 2.110350949e+00 3.126881938e+00 3.56 1.101937737e-01 1.924632642e+00 2.896717941e+00 3.58 2.929744776e-02 1.748515943e+00 2.677662849e+00 3.60 -4.665480634e-02 1.581523352e+00 2.469192824e+00 3.62 -1.178950677e-01 1.423200983e+00 2.270816872e+00 3.64 -1.846427952e-01 1.273216699e+00 2.082074694e+00 3.66 -2.471058125e-01 1.131172269e+00 1.902534511e+00 3.68 -3.055151355e-01 9.966868078e-01 1.731723026e+00 3.70 -3.600201013e-01 8.691612900e-01 1.569334638e+00 3.72 -4.107949314e-01 7.485112006e-01 1.415017689e+00 3.74 -4.580105209e-01 6.344284493e-01 1.268430187e+00 3.76 -5.018295528e-01 5.264951283e-01 1.129248849e+00 3.78 -5.425568389e-01 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