# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2026--Starikov-S-Grigorev-P-Lee-S-H-et-al--W-Mo-Nb-Zr-Ti-Ta # implementation = 2026--Starikov-S--W-Mo-Nb-Zr-Ti-Ta--LAMMPS--ipr1 # composition = MoW # 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 2025-12-17 r B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z B4--ZnS--wurtzit B4--ZnS--wurtzit L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan 4.476363805e+02 4.476363805e+02 nan nan 0.76 nan nan nan nan nan nan 4.095482578e+02 4.095482578e+02 nan nan 0.78 nan nan nan nan nan nan 3.748743435e+02 3.748743435e+02 nan nan 0.80 nan nan nan nan nan nan 3.429742421e+02 3.429742421e+02 nan nan 0.82 nan nan nan nan nan nan 3.138430988e+02 3.138430988e+02 nan nan 0.84 nan nan nan nan 2.887278908e+02 2.887278908e+02 2.882778421e+02 2.882778421e+02 nan nan 0.86 nan nan nan nan 2.674181387e+02 2.674181387e+02 2.656877405e+02 2.656877405e+02 nan nan 0.88 nan nan nan nan 2.478959514e+02 2.478959514e+02 2.447355069e+02 2.447355069e+02 nan nan 0.90 nan nan nan nan 2.297216925e+02 2.297216925e+02 2.268447875e+02 2.268447875e+02 nan nan 0.92 nan nan nan nan 2.127701755e+02 2.127701755e+02 2.109191041e+02 2.109191041e+02 nan nan 0.94 3.131264575e+02 3.131264575e+02 nan nan 1.968138591e+02 1.968138591e+02 1.953478240e+02 1.953478240e+02 nan nan 0.96 2.915619578e+02 2.915619578e+02 nan nan 1.821578093e+02 1.821578093e+02 1.807362168e+02 1.807362168e+02 nan nan 0.98 2.724513881e+02 2.724513881e+02 nan nan 1.688963619e+02 1.688963619e+02 1.678027028e+02 1.678027028e+02 nan nan 1.00 2.547345106e+02 2.547345106e+02 nan nan 1.563700422e+02 1.563700422e+02 1.557755936e+02 1.557755936e+02 nan nan 1.02 2.383729716e+02 2.383729716e+02 nan nan 1.450808241e+02 1.450808241e+02 1.448595489e+02 1.448595489e+02 nan nan 1.04 2.233367179e+02 2.233367179e+02 nan nan 1.345514562e+02 1.345514562e+02 1.348090456e+02 1.348090456e+02 nan nan 1.06 2.095354101e+02 2.095354101e+02 nan nan 1.241553144e+02 1.241553144e+02 1.250721902e+02 1.250721902e+02 nan nan 1.08 1.966932047e+02 1.966932047e+02 2.624126327e+02 2.624126327e+02 1.152439815e+02 1.152439815e+02 1.162658260e+02 1.162658260e+02 2.957167878e+02 2.957167878e+02 1.10 1.847971053e+02 1.847971053e+02 2.456375721e+02 2.456375721e+02 1.075997442e+02 1.075997442e+02 1.086947781e+02 1.086947781e+02 2.766265879e+02 2.766265879e+02 1.12 1.737160298e+02 1.737160298e+02 2.308729135e+02 2.308729135e+02 1.010464580e+02 1.010464580e+02 1.022166020e+02 1.022166020e+02 2.583065150e+02 2.583065150e+02 1.14 1.632725541e+02 1.632725541e+02 2.182017706e+02 2.182017706e+02 9.548126882e+01 9.548126882e+01 9.662739433e+01 9.662739433e+01 2.383889583e+02 2.383889583e+02 1.16 1.534241013e+02 1.534241013e+02 2.066809296e+02 2.066809296e+02 9.040225341e+01 9.040225341e+01 9.144292394e+01 9.144292394e+01 2.222288802e+02 2.222288802e+02 1.18 1.444422120e+02 1.444422120e+02 1.954718964e+02 1.954718964e+02 8.542617221e+01 8.542617221e+01 8.629754045e+01 8.629754045e+01 2.091610445e+02 2.091610445e+02 1.20 1.361172993e+02 1.361172993e+02 1.844384765e+02 1.844384765e+02 8.034047116e+01 8.034047116e+01 8.123484842e+01 8.123484842e+01 1.978716501e+02 1.978716501e+02 1.22 1.286069598e+02 1.286069598e+02 1.743338957e+02 1.743338957e+02 7.560242406e+01 7.560242406e+01 7.644318336e+01 7.644318336e+01 1.885571292e+02 1.885571292e+02 1.24 1.218988395e+02 1.218988395e+02 1.653314373e+02 1.653314373e+02 7.140564500e+01 7.140564500e+01 7.193561401e+01 7.193561401e+01 1.794930467e+02 1.794930467e+02 1.26 1.155263246e+02 1.155263246e+02 1.569782776e+02 1.569782776e+02 6.746406515e+01 6.746406515e+01 6.782396837e+01 6.782396837e+01 1.708178489e+02 1.708178489e+02 1.28 1.094855096e+02 1.094855096e+02 1.492007840e+02 1.492007840e+02 6.374810944e+01 6.374810944e+01 6.405646425e+01 6.405646425e+01 1.625678694e+02 1.625678694e+02 1.30 1.040259964e+02 1.040259964e+02 1.420854114e+02 1.420854114e+02 6.035930487e+01 6.035930487e+01 6.061052382e+01 6.061052382e+01 1.564890953e+02 1.564890953e+02 1.32 9.882531165e+01 9.882531165e+01 1.356580665e+02 1.356580665e+02 5.737546509e+01 5.737546509e+01 5.742796161e+01 5.742796161e+01 1.505540314e+02 1.505540314e+02 1.34 9.393810880e+01 9.393810880e+01 1.297289520e+02 1.297289520e+02 5.464881424e+01 5.464881424e+01 5.445070615e+01 5.445070615e+01 1.441020247e+02 1.441020247e+02 1.36 8.909900649e+01 8.909900649e+01 1.238893963e+02 1.238893963e+02 5.185553124e+01 5.185553124e+01 5.170867566e+01 5.170867566e+01 1.377744292e+02 1.377744292e+02 1.38 8.429481495e+01 8.429481495e+01 1.184333002e+02 1.184333002e+02 4.919821678e+01 4.919821678e+01 4.925704671e+01 4.925704671e+01 1.308366929e+02 1.308366929e+02 1.40 7.989532021e+01 7.989532021e+01 1.134007427e+02 1.134007427e+02 4.675719932e+01 4.675719932e+01 4.685702215e+01 4.685702215e+01 1.241894447e+02 1.241894447e+02 1.42 7.595718813e+01 7.595718813e+01 1.085656612e+02 1.085656612e+02 4.442248763e+01 4.442248763e+01 4.427310745e+01 4.427310745e+01 1.188373803e+02 1.188373803e+02 1.44 7.219449958e+01 7.219449958e+01 1.037069688e+02 1.037069688e+02 4.207451942e+01 4.207451942e+01 4.201718586e+01 4.201718586e+01 1.140501903e+02 1.140501903e+02 1.46 6.849459368e+01 6.849459368e+01 9.875963474e+01 9.875963474e+01 3.970966279e+01 3.970966279e+01 3.984493349e+01 3.984493349e+01 1.099951520e+02 1.099951520e+02 1.48 6.495561499e+01 6.495561499e+01 9.402813085e+01 9.402813085e+01 3.748376657e+01 3.748376657e+01 3.775205615e+01 3.775205615e+01 1.054790573e+02 1.054790573e+02 1.50 6.169352464e+01 6.169352464e+01 8.956228908e+01 8.956228908e+01 3.540404429e+01 3.540404429e+01 3.571281168e+01 3.571281168e+01 1.015280557e+02 1.015280557e+02 1.52 5.877685212e+01 5.877685212e+01 8.512805805e+01 8.512805805e+01 3.336319491e+01 3.336319491e+01 3.366472275e+01 3.366472275e+01 9.761693224e+01 9.761693224e+01 1.54 5.614338953e+01 5.614338953e+01 8.079615215e+01 8.079615215e+01 3.140928627e+01 3.140928627e+01 3.176456755e+01 3.176456755e+01 9.390084878e+01 9.390084878e+01 1.56 5.352341747e+01 5.352341747e+01 7.671447199e+01 7.671447199e+01 2.961663057e+01 2.961663057e+01 3.000319979e+01 3.000319979e+01 9.002154246e+01 9.002154246e+01 1.58 5.087193677e+01 5.087193677e+01 7.278591358e+01 7.278591358e+01 2.796039411e+01 2.796039411e+01 2.836067639e+01 2.836067639e+01 8.528138946e+01 8.528138946e+01 1.60 4.832911342e+01 4.832911342e+01 6.901366247e+01 6.901366247e+01 2.636535513e+01 2.636535513e+01 2.679263562e+01 2.679263562e+01 8.056690121e+01 8.056690121e+01 1.62 4.582735054e+01 4.582735054e+01 6.528281580e+01 6.528281580e+01 2.479572495e+01 2.479572495e+01 2.525585405e+01 2.525585405e+01 7.600079046e+01 7.600079046e+01 1.64 4.327805517e+01 4.327805517e+01 6.159965443e+01 6.159965443e+01 2.324132200e+01 2.324132200e+01 2.373295549e+01 2.373295549e+01 7.140520431e+01 7.140520431e+01 1.66 4.070014334e+01 4.070014334e+01 5.809390605e+01 5.809390605e+01 2.175758218e+01 2.175758218e+01 2.224177417e+01 2.224177417e+01 6.742176497e+01 6.742176497e+01 1.68 3.820563064e+01 3.820563064e+01 5.485830941e+01 5.485830941e+01 2.041102769e+01 2.041102769e+01 2.082040716e+01 2.082040716e+01 6.436058030e+01 6.436058030e+01 1.70 3.583976977e+01 3.583976977e+01 5.182322364e+01 5.182322364e+01 1.917636971e+01 1.917636971e+01 1.950795030e+01 1.950795030e+01 6.157172947e+01 6.157172947e+01 1.72 3.354177270e+01 3.354177270e+01 4.889119967e+01 4.889119967e+01 1.799586061e+01 1.799586061e+01 1.826059469e+01 1.826059469e+01 5.870197845e+01 5.870197845e+01 1.74 3.127835567e+01 3.127835567e+01 4.600039390e+01 4.600039390e+01 1.683815389e+01 1.683815389e+01 1.705059142e+01 1.705059142e+01 5.535889824e+01 5.535889824e+01 1.76 2.908583097e+01 2.908583097e+01 4.314612830e+01 4.314612830e+01 1.569619452e+01 1.569619452e+01 1.584804137e+01 1.584804137e+01 5.234015708e+01 5.234015708e+01 1.78 2.698215778e+01 2.698215778e+01 4.040124383e+01 4.040124383e+01 1.458741749e+01 1.458741749e+01 1.467686594e+01 1.467686594e+01 4.932552292e+01 4.932552292e+01 1.80 2.495932342e+01 2.495932342e+01 3.781080441e+01 3.781080441e+01 1.352986224e+01 1.352986224e+01 1.357672261e+01 1.357672261e+01 4.611796691e+01 4.611796691e+01 1.82 2.300724344e+01 2.300724344e+01 3.533807378e+01 3.533807378e+01 1.251676140e+01 1.251676140e+01 1.252587585e+01 1.252587585e+01 4.255398808e+01 4.255398808e+01 1.84 2.111015642e+01 2.111015642e+01 3.297044146e+01 3.297044146e+01 1.155085774e+01 1.155085774e+01 1.151669516e+01 1.151669516e+01 3.911453302e+01 3.911453302e+01 1.86 1.925468777e+01 1.925468777e+01 3.068322046e+01 3.068322046e+01 1.062027623e+01 1.062027623e+01 1.054890547e+01 1.054890547e+01 3.573482427e+01 3.573482427e+01 1.88 1.745333891e+01 1.745333891e+01 2.845108378e+01 2.845108378e+01 9.713668812e+00 9.713668812e+00 9.649778734e+00 9.649778734e+00 3.233432227e+01 3.233432227e+01 1.90 1.574643392e+01 1.574643392e+01 2.625917718e+01 2.625917718e+01 8.828822738e+00 8.828822738e+00 8.763938455e+00 8.763938455e+00 2.933371293e+01 2.933371293e+01 1.92 1.412506356e+01 1.412506356e+01 2.408001595e+01 2.408001595e+01 7.953201883e+00 7.953201883e+00 7.855522434e+00 7.855522434e+00 2.675922893e+01 2.675922893e+01 1.94 1.256912501e+01 1.256912501e+01 2.190311835e+01 2.190311835e+01 7.070268545e+00 7.070268545e+00 6.916616913e+00 6.916616913e+00 2.449015954e+01 2.449015954e+01 1.96 1.106019409e+01 1.106019409e+01 1.972605510e+01 1.972605510e+01 6.123284466e+00 6.123284466e+00 5.811859665e+00 5.811859665e+00 2.241004796e+01 2.241004796e+01 1.98 9.578651365e+00 9.578651365e+00 1.759270338e+01 1.759270338e+01 5.009091587e+00 5.009091587e+00 4.719222189e+00 4.719222189e+00 2.048692184e+01 2.048692184e+01 2.00 8.065245864e+00 8.065245864e+00 1.548821003e+01 1.548821003e+01 3.921224062e+00 3.921224062e+00 3.656021156e+00 3.656021156e+00 1.850562567e+01 1.850562567e+01 2.02 6.551184048e+00 6.551184048e+00 1.343857287e+01 1.343857287e+01 2.877754368e+00 2.877754368e+00 2.631288758e+00 2.631288758e+00 1.634413182e+01 1.634413182e+01 2.04 5.197350525e+00 5.197350525e+00 1.159971292e+01 1.159971292e+01 2.007225027e+00 2.007225027e+00 1.771000220e+00 1.771000220e+00 1.432851444e+01 1.432851444e+01 2.06 4.038827444e+00 4.038827444e+00 9.978333464e+00 9.978333464e+00 1.287812441e+00 1.287812441e+00 1.070531806e+00 1.070531806e+00 1.255429735e+01 1.255429735e+01 2.08 3.052291962e+00 3.052291962e+00 8.545018543e+00 8.545018543e+00 6.972917861e-01 6.972917861e-01 4.993172031e-01 4.993172031e-01 1.100345014e+01 1.100345014e+01 2.10 2.159887905e+00 2.159887905e+00 7.304484556e+00 7.304484556e+00 -2.043079391e-01 -2.043079391e-01 -2.484768077e-01 -2.484768077e-01 9.731373965e+00 9.731373965e+00 2.12 1.154976776e+00 1.154976776e+00 6.233751279e+00 6.233751279e+00 -9.955954748e-01 -9.955954748e-01 -1.025837199e+00 -1.025837199e+00 8.571738329e+00 8.571738329e+00 2.14 3.143301713e-01 3.143301713e-01 5.283482508e+00 5.283482508e+00 -1.647690481e+00 -1.647690481e+00 -1.687951949e+00 -1.687951949e+00 7.297246922e+00 7.297246922e+00 2.16 -3.907961724e-01 -3.907961724e-01 4.419954283e+00 4.419954283e+00 -2.169837802e+00 -2.169837802e+00 -2.235345985e+00 -2.235345985e+00 6.181715068e+00 6.181715068e+00 2.18 -1.017143780e+00 -1.017143780e+00 3.627528646e+00 3.627528646e+00 -2.576178040e+00 -2.576178040e+00 -2.649123227e+00 -2.649123227e+00 5.229242005e+00 5.229242005e+00 2.20 -1.604794077e+00 -1.604794077e+00 2.904702304e+00 2.904702304e+00 -2.911097707e+00 -2.911097707e+00 -2.982261985e+00 -2.982261985e+00 4.379938303e+00 4.379938303e+00 2.22 -2.135488722e+00 -2.135488722e+00 2.254691432e+00 2.254691432e+00 -3.203282624e+00 -3.203282624e+00 -3.275058218e+00 -3.275058218e+00 3.650758346e+00 3.650758346e+00 2.24 -2.581002688e+00 -2.581002688e+00 1.662507332e+00 1.662507332e+00 -3.455572006e+00 -3.455572006e+00 -3.531500886e+00 -3.531500886e+00 3.011038110e+00 3.011038110e+00 2.26 -2.932033601e+00 -2.932033601e+00 1.111228228e+00 1.111228228e+00 -3.668552434e+00 -3.668552434e+00 -3.748956104e+00 -3.748956104e+00 2.395981685e+00 2.395981685e+00 2.28 -3.474033503e+00 -3.474033503e+00 5.971878165e-01 5.971878165e-01 -3.861699573e+00 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