# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Oh-S-H-Seol-D-Lee-B-J--Co-Ti # implementation = 2020--Oh-S-H--Co-Ti--LAMMPS--ipr1 # composition = CoTi # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan 1.097100682e+02 1.097100682e+02 nan nan 0.78 nan nan nan nan 1.036751180e+02 1.036751180e+02 nan nan 0.80 nan nan nan nan 9.793487713e+01 9.793487713e+01 nan nan 0.82 nan nan nan nan 9.247569925e+01 9.247569925e+01 nan nan 0.84 nan nan nan nan 8.728456392e+01 8.728456392e+01 nan nan 0.86 nan nan nan nan 8.234904678e+01 8.234904678e+01 nan nan 0.88 1.556535913e+02 1.556535913e+02 nan nan 7.765729150e+01 7.765729150e+01 nan nan 0.90 1.465214080e+02 1.465214080e+02 nan nan 7.319798315e+01 7.319798315e+01 nan nan 0.92 1.378774433e+02 1.378774433e+02 nan nan 6.896032282e+01 6.896032282e+01 nan nan 0.94 1.296963336e+02 1.296963336e+02 nan nan 6.493400351e+01 6.493400351e+01 nan nan 0.96 1.219540363e+02 1.219540363e+02 2.234245288e+02 2.234245288e+02 6.110918730e+01 6.110918730e+01 nan nan 0.98 1.146277607e+02 1.146277607e+02 2.108119261e+02 2.108119261e+02 5.747648353e+01 5.747648353e+01 2.182447640e+02 2.182447640e+02 1.00 1.076959006e+02 1.076959006e+02 1.988373778e+02 1.988373778e+02 5.402692815e+01 5.402692815e+01 2.063008517e+02 2.063008517e+02 1.02 1.011379727e+02 1.011379727e+02 1.874705228e+02 1.874705228e+02 5.075196401e+01 5.075196401e+01 1.949421734e+02 1.949421734e+02 1.04 9.493455632e+01 9.493455632e+01 1.766823895e+02 1.766823895e+02 4.764342213e+01 4.764342213e+01 1.841417590e+02 1.841417590e+02 1.06 8.906723811e+01 8.906723811e+01 1.664453334e+02 1.664453334e+02 4.469350391e+01 4.469350391e+01 1.738738354e+02 1.738738354e+02 1.08 8.351855837e+01 8.351855837e+01 1.567329783e+02 1.567329783e+02 4.189476416e+01 4.189476416e+01 1.641137750e+02 1.641137750e+02 1.10 7.827196112e+01 7.827196112e+01 1.475201595e+02 1.475201595e+02 3.924009500e+01 3.924009500e+01 1.548380454e+02 1.548380454e+02 1.12 7.331174647e+01 7.331174647e+01 1.387828701e+02 1.387828701e+02 3.672271042e+01 3.672271042e+01 1.460241621e+02 1.460241621e+02 1.14 6.862302569e+01 6.862302569e+01 1.304982086e+02 1.304982086e+02 3.433613172e+01 3.433613172e+01 1.376506429e+02 1.376506429e+02 1.16 6.419167864e+01 6.419167864e+01 1.226443301e+02 1.226443301e+02 3.207417355e+01 3.207417355e+01 1.296969643e+02 1.296969643e+02 1.18 6.000431351e+01 6.000431351e+01 1.152003986e+02 1.152003986e+02 2.993093064e+01 2.993093064e+01 1.221435196e+02 1.221435196e+02 1.20 5.604822871e+01 5.604822871e+01 1.081465418e+02 1.081465418e+02 2.790076515e+01 2.790076515e+01 1.149715795e+02 1.149715795e+02 1.22 5.231137675e+01 5.231137675e+01 1.014638081e+02 1.014638081e+02 2.597829461e+01 2.597829461e+01 1.081632531e+02 1.081632531e+02 1.24 4.878233019e+01 4.878233019e+01 9.513412488e+01 9.513412488e+01 2.415838047e+01 2.415838047e+01 1.017014519e+02 1.017014519e+02 1.26 4.545024924e+01 4.545024924e+01 8.914025927e+01 8.914025927e+01 2.243611707e+01 2.243611707e+01 9.556985482e+01 9.556985482e+01 1.28 4.230485121e+01 4.230485121e+01 8.346578025e+01 8.346578025e+01 2.080682129e+01 2.080682129e+01 8.975287430e+01 8.975287430e+01 1.30 3.933638153e+01 3.933638153e+01 7.809502249e+01 7.809502249e+01 1.926602252e+01 1.926602252e+01 8.423562463e+01 8.423562463e+01 1.32 3.653558636e+01 3.653558636e+01 7.301305185e+01 7.301305185e+01 1.780945319e+01 1.780945319e+01 7.900389112e+01 7.900389112e+01 1.34 3.389368657e+01 3.389368657e+01 6.820563235e+01 6.820563235e+01 1.643303970e+01 1.643303970e+01 7.404410077e+01 7.404410077e+01 1.36 3.140235321e+01 3.140235321e+01 6.365919459e+01 6.365919459e+01 1.513289377e+01 1.513289377e+01 6.934329419e+01 6.934329419e+01 1.38 2.905368420e+01 2.905368420e+01 5.936080563e+01 5.936080563e+01 1.390530418e+01 1.390530418e+01 6.488909872e+01 6.488909872e+01 1.40 2.684018229e+01 2.684018229e+01 5.529814009e+01 5.529814009e+01 1.274672893e+01 1.274672893e+01 6.066970269e+01 6.066970269e+01 1.42 2.475473417e+01 2.475473417e+01 5.145945265e+01 5.145945265e+01 1.165378765e+01 1.165378765e+01 5.667383082e+01 5.667383082e+01 1.44 2.279059071e+01 2.279059071e+01 4.783355166e+01 4.783355166e+01 1.062325448e+01 1.062325448e+01 5.289072067e+01 5.289072067e+01 1.46 2.094134819e+01 2.094134819e+01 4.440977398e+01 4.440977398e+01 9.652051167e+00 9.652051167e+00 4.931010007e+01 4.931010007e+01 1.48 1.920093056e+01 1.920093056e+01 4.117796096e+01 4.117796096e+01 8.737240565e+00 8.737240565e+00 4.592216560e+01 4.592216560e+01 1.50 1.756357265e+01 1.756357265e+01 3.812843537e+01 3.812843537e+01 7.876020334e+00 7.876020334e+00 4.271756187e+01 4.271756187e+01 1.52 1.602380418e+01 1.602380418e+01 3.525197951e+01 3.525197951e+01 7.065716985e+00 7.065716985e+00 3.968736187e+01 3.968736187e+01 1.54 1.457643471e+01 1.457643471e+01 3.253981415e+01 3.253981415e+01 6.303780165e+00 6.303780165e+00 3.682304797e+01 3.682304797e+01 1.56 1.321653928e+01 1.321653928e+01 2.998357851e+01 2.998357851e+01 5.587777205e+00 5.587777205e+00 3.411649391e+01 3.411649391e+01 1.58 1.193944490e+01 1.193944490e+01 2.757531108e+01 2.757531108e+01 4.915387900e+00 4.915387900e+00 3.155994747e+01 3.155994747e+01 1.60 1.074071764e+01 1.074071764e+01 2.530743132e+01 2.530743132e+01 4.284399526e+00 4.284399526e+00 2.914601390e+01 2.914601390e+01 1.62 9.616150458e+00 9.616150458e+00 2.317272212e+01 2.317272212e+01 3.692702079e+00 3.692702079e+00 2.686764010e+01 2.686764010e+01 1.64 8.561751682e+00 8.561751682e+00 2.116431314e+01 2.116431314e+01 3.138283721e+00 3.138283721e+00 2.471809945e+01 2.471809945e+01 1.66 7.573734005e+00 7.573734005e+00 1.927566481e+01 1.927566481e+01 2.619226425e+00 2.619226425e+00 2.269097732e+01 2.269097732e+01 1.68 6.648504121e+00 6.648504121e+00 1.750055309e+01 1.750055309e+01 2.133701814e+00 2.133701814e+00 2.078015720e+01 2.078015720e+01 1.70 5.782652871e+00 5.782652871e+00 1.583305487e+01 1.583305487e+01 1.679967179e+00 1.679967179e+00 1.897980739e+01 1.897980739e+01 1.72 4.972945901e+00 4.972945901e+00 1.426753411e+01 1.426753411e+01 1.256361672e+00 1.256361672e+00 1.728436837e+01 1.728436837e+01 1.74 4.216314805e+00 4.216314805e+00 1.279862848e+01 1.279862848e+01 8.613026740e-01 8.613026740e-01 1.568854058e+01 1.568854058e+01 1.76 3.509848716e+00 3.509848716e+00 1.142123670e+01 1.142123670e+01 4.932823054e-01 4.932823054e-01 1.418727285e+01 1.418727285e+01 1.78 2.850786337e+00 2.850786337e+00 1.013050643e+01 1.013050643e+01 1.508641010e-01 1.508641010e-01 1.277575127e+01 1.277575127e+01 1.80 2.236508374e+00 2.236508374e+00 8.921822648e+00 8.921822648e+00 -1.673201754e-01 -1.673201754e-01 1.144938855e+01 1.144938855e+01 1.82 1.664530362e+00 1.664530362e+00 7.790796615e+00 7.790796615e+00 -4.625735753e-01 -4.625735753e-01 1.020381385e+01 1.020381385e+01 1.84 1.132495861e+00 1.132495861e+00 6.733255322e+00 6.733255322e+00 -7.361368787e-01 -7.361368787e-01 9.034863055e+00 9.034863055e+00 1.86 6.381699871e-01 6.381699871e-01 5.745231397e+00 5.745231397e+00 -9.891913821e-01 -9.891913821e-01 7.938569490e+00 7.938569490e+00 1.88 1.794332818e-01 1.794332818e-01 4.822953480e+00 4.822953480e+00 -1.222861564e+00 -1.222861564e+00 6.911154986e+00 6.911154986e+00 1.90 -2.457241048e-01 -2.457241048e-01 3.962837027e+00 3.962837027e+00 -1.438217636e+00 -1.438217636e+00 5.949021389e+00 5.949021389e+00 1.92 -6.392079385e-01 -6.392079385e-01 3.161475548e+00 3.161475548e+00 -1.636277979e+00 -1.636277979e+00 5.048742422e+00 5.048742422e+00 1.94 -1.002825145e+00 -1.002825145e+00 2.415632219e+00 2.415632219e+00 -1.818011480e+00 -1.818011480e+00 4.207055898e+00 4.207055898e+00 1.96 -1.338288789e+00 -1.338288789e+00 1.722231890e+00 1.722231890e+00 -1.984339762e+00 -1.984339762e+00 3.420856274e+00 3.420856274e+00 1.98 -1.647222799e+00 -1.647222799e+00 1.078353449e+00 1.078353449e+00 -2.136139324e+00 -2.136139324e+00 2.687187540e+00 2.687187540e+00 2.00 -1.931166457e+00 -1.931166457e+00 4.812225373e-01 4.812225373e-01 -2.274243580e+00 -2.274243580e+00 2.003236407e+00 2.003236407e+00 2.02 -2.191578652e+00 -2.191578652e+00 -7.179539868e-02 -7.179539868e-02 -2.399444816e+00 -2.399444816e+00 1.366325808e+00 1.366325808e+00 2.04 -2.429841935e+00 -2.429841935e+00 -5.832017503e-01 -5.832017503e-01 -2.512496061e+00 -2.512496061e+00 7.739086745e-01 7.739086745e-01 2.06 -2.647266354e+00 -2.647266354e+00 -1.055371078e+00 -1.055371078e+00 -2.614114983e+00 -2.614114983e+00 2.235619863e-01 2.235619863e-01 2.08 -2.845093110e+00 -2.845093110e+00 -1.490557155e+00 -1.490557155e+00 -2.704984994e+00 -2.704984994e+00 -2.870189119e-01 -2.870189119e-01 2.10 -3.024498015e+00 -3.024498015e+00 -1.890898733e+00 -1.890898733e+00 -2.785737797e+00 -2.785737797e+00 -7.600257444e-01 -7.600257444e-01 2.12 -3.186594790e+00 -3.186594790e+00 -2.258425043e+00 -2.258425043e+00 -2.856994753e+00 -2.856994753e+00 -1.197542499e+00 -1.197542499e+00 2.14 -3.332438189e+00 -3.332438189e+00 -2.595061048e+00 -2.595061048e+00 -2.919337916e+00 -2.919337916e+00 -1.601550396e+00 -1.601550396e+00 2.16 -3.463026973e+00 -3.463026973e+00 -2.902632451e+00 -2.902632451e+00 -2.973319713e+00 -2.973319713e+00 -1.973932630e+00 -1.973932630e+00 2.18 -3.579306729e+00 -3.579306729e+00 -3.182870470e+00 -3.182870470e+00 -3.019464311e+00 -3.019464311e+00 -2.316478910e+00 -2.316478910e+00 2.20 -3.682172552e+00 -3.682172552e+00 -3.437416397e+00 -3.437416397e+00 -3.058268929e+00 -3.058268929e+00 -2.630889791e+00 -2.630889791e+00 2.22 -3.772471592e+00 -3.772471592e+00 -3.667825945e+00 -3.667825945e+00 -3.090205088e+00 -3.090205088e+00 -2.918780817e+00 -2.918780817e+00 2.24 -3.851005476e+00 -3.851005476e+00 -3.875573393e+00 -3.875573393e+00 -3.115719814e+00 -3.115719814e+00 -3.181686478e+00 -3.181686478e+00 2.26 -3.918532607e+00 -3.918532607e+00 -4.062055542e+00 -4.062055542e+00 -3.135236776e+00 -3.135236776e+00 -3.421063997e+00 -3.421063997e+00 2.28 -3.975770351e+00 -3.975770351e+00 -4.228595484e+00 -4.228595484e+00 -3.149157388e+00 -3.149157388e+00 -3.638296936e+00 -3.638296936e+00 2.30 -4.023397111e+00 -4.023397111e+00 -4.376446195e+00 -4.376446195e+00 -3.157861854e+00 -3.157861854e+00 -3.834698655e+00 -3.834698655e+00 2.32 -4.062054300e+00 -4.062054300e+00 -4.506793969e+00 -4.506793969e+00 -3.161710166e+00 -3.161710166e+00 -4.011515603e+00 -4.011515603e+00 2.34 -4.092348224e+00 -4.092348224e+00 -4.620761681e+00 -4.620761681e+00 -3.161043063e+00 -3.161043063e+00 -4.169930474e+00 -4.169930474e+00 2.36 -4.114851855e+00 -4.114851855e+00 -4.719411909e+00 -4.719411909e+00 -3.156182950e+00 -3.156182950e+00 -4.311065213e+00 -4.311065213e+00 2.38 -4.130106531e+00 -4.130106531e+00 -4.803749899e+00 -4.803749899e+00 -3.147434764e+00 -3.147434764e+00 -4.435983891e+00 -4.435983891e+00 2.40 -4.138623565e+00 -4.138623565e+00 -4.874726397e+00 -4.874726397e+00 -3.135086815e+00 -3.135086815e+00 -4.545695449e+00 -4.545695449e+00 2.42 -4.140885773e+00 -4.140885773e+00 -4.933240350e+00 -4.933240350e+00 -3.119411586e+00 -3.119411586e+00 -4.641156316e+00 -4.641156316e+00 2.44 -4.137348932e+00 -4.137348932e+00 -4.980141480e+00 -4.980141480e+00 -3.100666490e+00 -3.100666490e+00 -4.723272917e+00 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