# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Plummer-G-Tucker-G-J--Ti-Al-C # implementation = 2019--Plummer-G--Ti-Al-C--LAMMPS--ipr1 # composition = AlC # 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 3.880473703e+02 3.880473703e+02 nan nan 0.70 nan nan nan nan 3.450593379e+02 3.450593379e+02 nan nan 0.72 nan nan nan nan 3.070206285e+02 3.070206285e+02 nan nan 0.74 nan nan nan nan 2.739683047e+02 2.739683047e+02 nan nan 0.76 nan nan nan nan 2.455764436e+02 2.455764436e+02 nan nan 0.78 3.954167188e+02 3.954167188e+02 nan nan 2.211580342e+02 2.211580342e+02 nan nan 0.80 3.580249212e+02 3.580249212e+02 nan nan 1.997981625e+02 1.997981625e+02 nan nan 0.82 3.240417876e+02 3.240417876e+02 nan nan 1.805157122e+02 1.805157122e+02 nan nan 0.84 2.932739138e+02 2.932739138e+02 nan nan 1.627157039e+02 1.627157039e+02 nan nan 0.86 2.656027892e+02 2.656027892e+02 3.820051672e+02 3.820051672e+02 1.464740360e+02 1.464740360e+02 4.128347723e+02 4.128347723e+02 0.88 2.413143737e+02 2.413143737e+02 3.484919681e+02 3.484919681e+02 1.318080898e+02 1.318080898e+02 3.777119464e+02 3.777119464e+02 0.90 2.199166626e+02 2.199166626e+02 3.183022957e+02 3.183022957e+02 1.187209741e+02 1.187209741e+02 3.461485664e+02 3.461485664e+02 0.92 2.008118191e+02 2.008118191e+02 2.914014625e+02 2.914014625e+02 1.073061848e+02 1.073061848e+02 3.175456372e+02 3.175456372e+02 0.94 1.832658233e+02 1.832658233e+02 2.672904439e+02 2.672904439e+02 9.741177174e+01 9.741177174e+01 2.915907362e+02 2.915907362e+02 0.96 1.669596103e+02 1.669596103e+02 2.453321002e+02 2.453321002e+02 8.859897327e+01 8.859897327e+01 2.678165179e+02 2.678165179e+02 0.98 1.519687541e+02 1.519687541e+02 2.250018402e+02 2.250018402e+02 8.047301753e+01 8.047301753e+01 2.461118280e+02 2.461118280e+02 1.00 1.382512939e+02 1.382512939e+02 2.062438565e+02 2.062438565e+02 7.300180789e+01 7.300180789e+01 2.262467817e+02 2.262467817e+02 1.02 1.257270421e+02 1.257270421e+02 1.890583029e+02 1.890583029e+02 6.620767069e+01 6.620767069e+01 2.081560777e+02 2.081560777e+02 1.04 1.144804580e+02 1.144804580e+02 1.734946107e+02 1.734946107e+02 6.009496994e+01 6.009496994e+01 1.916704177e+02 1.916704177e+02 1.06 1.046069679e+02 1.046069679e+02 1.596178876e+02 1.596178876e+02 5.467247245e+01 5.467247245e+01 1.767088452e+02 1.767088452e+02 1.08 9.614060677e+01 9.614060677e+01 1.473636137e+02 1.473636137e+02 4.990838512e+01 4.990838512e+01 1.629815120e+02 1.629815120e+02 1.10 8.870296584e+01 8.870296584e+01 1.363793134e+02 1.363793134e+02 4.569246280e+01 4.569246280e+01 1.502307199e+02 1.502307199e+02 1.12 8.182208924e+01 8.182208924e+01 1.261353832e+02 1.261353832e+02 4.177558752e+01 4.177558752e+01 1.383033360e+02 1.383033360e+02 1.14 7.545767474e+01 7.545767474e+01 1.165320560e+02 1.165320560e+02 3.808829666e+01 3.808829666e+01 1.272318771e+02 1.272318771e+02 1.16 6.958751406e+01 6.958751406e+01 1.074432007e+02 1.074432007e+02 3.452783469e+01 3.452783469e+01 1.170223735e+02 1.170223735e+02 1.18 6.418475350e+01 6.418475350e+01 9.886236174e+01 9.886236174e+01 3.110080283e+01 3.110080283e+01 1.077126205e+02 1.077126205e+02 1.20 5.921544424e+01 5.921544424e+01 9.078914095e+01 9.078914095e+01 2.782812020e+01 2.782812020e+01 9.930879621e+01 9.930879621e+01 1.22 5.465441070e+01 5.465441070e+01 8.324940555e+01 8.324940555e+01 2.470171470e+01 2.470171470e+01 9.165327683e+01 9.165327683e+01 1.24 5.044028364e+01 5.044028364e+01 7.623739696e+01 7.623739696e+01 2.165445630e+01 2.165445630e+01 8.475074162e+01 8.475074162e+01 1.26 4.642782956e+01 4.642782956e+01 6.977377987e+01 6.977377987e+01 1.860328982e+01 1.860328982e+01 7.855761058e+01 7.855761058e+01 1.28 4.261700073e+01 4.261700073e+01 6.395168989e+01 6.395168989e+01 1.553359428e+01 1.553359428e+01 7.281830190e+01 7.281830190e+01 1.30 3.900764706e+01 3.900764706e+01 5.887507663e+01 5.887507663e+01 1.269617086e+01 1.269617086e+01 6.736258305e+01 6.736258305e+01 1.32 3.558040250e+01 3.558040250e+01 5.446524652e+01 5.446524652e+01 1.077479246e+01 1.077479246e+01 6.217641397e+01 6.217641397e+01 1.34 3.226635157e+01 3.226635157e+01 5.047852587e+01 5.047852587e+01 9.418174111e+00 9.418174111e+00 5.727253356e+01 5.727253356e+01 1.36 2.908485699e+01 2.908485699e+01 4.675434985e+01 4.675434985e+01 8.181776952e+00 8.181776952e+00 5.267269063e+01 5.267269063e+01 1.38 2.605462458e+01 2.605462458e+01 4.327579968e+01 4.327579968e+01 7.062009143e+00 7.062009143e+00 4.838658640e+01 4.838658640e+01 1.40 2.318707272e+01 2.318707272e+01 4.003940235e+01 4.003940235e+01 6.053172402e+00 6.053172402e+00 4.441466802e+01 4.441466802e+01 1.42 2.048105612e+01 2.048105612e+01 3.703925638e+01 3.703925638e+01 5.147546772e+00 5.147546772e+00 4.075903124e+01 4.075903124e+01 1.44 1.790723922e+01 1.790723922e+01 3.426106137e+01 3.426106137e+01 4.331192935e+00 4.331192935e+00 3.740196105e+01 3.740196105e+01 1.46 1.544029302e+01 1.544029302e+01 3.160328489e+01 3.160328489e+01 3.538404745e+00 3.538404745e+00 3.435980151e+01 3.435980151e+01 1.48 1.295861049e+01 1.295861049e+01 2.903657431e+01 2.903657431e+01 2.747412000e+00 2.747412000e+00 3.162397187e+01 3.162397187e+01 1.50 1.061830436e+01 1.061830436e+01 2.657679556e+01 2.657679556e+01 1.960919327e+00 1.960919327e+00 2.912904801e+01 2.912904801e+01 1.52 8.920025981e+00 8.920025981e+00 2.422852828e+01 2.422852828e+01 1.174144486e+00 1.174144486e+00 2.683006800e+01 2.683006800e+01 1.54 7.770289612e+00 7.770289612e+00 2.199618107e+01 2.199618107e+01 3.840332636e-01 3.840332636e-01 2.469179956e+01 2.469179956e+01 1.56 6.710272517e+00 6.710272517e+00 1.988011102e+01 1.988011102e+01 -4.134452336e-01 -4.134452336e-01 2.270715496e+01 2.270715496e+01 1.58 5.738451787e+00 5.738451787e+00 1.786995441e+01 1.786995441e+01 -1.222761366e+00 -1.222761366e+00 2.082596753e+01 2.082596753e+01 1.60 4.844875724e+00 4.844875724e+00 1.594639335e+01 1.594639335e+01 -2.044823529e+00 -2.044823529e+00 1.903453329e+01 1.903453329e+01 1.62 3.995476946e+00 3.995476946e+00 1.409644755e+01 1.409644755e+01 -2.870233658e+00 -2.870233658e+00 1.731660249e+01 1.731660249e+01 1.64 3.186654231e+00 3.186654231e+00 1.232136276e+01 1.232136276e+01 -3.669564154e+00 -3.669564154e+00 1.567558047e+01 1.567558047e+01 1.66 2.414755096e+00 2.414755096e+00 1.067341976e+01 1.067341976e+01 -4.383837333e+00 -4.383837333e+00 1.410879182e+01 1.410879182e+01 1.68 1.664531717e+00 1.664531717e+00 9.221521299e+00 9.221521299e+00 -4.927059536e+00 -4.927059536e+00 1.261461155e+01 1.261461155e+01 1.70 9.339250134e-01 9.339250134e-01 8.019940645e+00 8.019940645e+00 -5.219784522e+00 -5.219784522e+00 1.119158488e+01 1.119158488e+01 1.72 2.235058072e-01 2.235058072e-01 6.933652363e+00 6.933652363e+00 -5.383734830e+00 -5.383734830e+00 9.842195997e+00 9.842195997e+00 1.74 -4.667725079e-01 -4.667725079e-01 5.845656191e+00 5.845656191e+00 -5.524246913e+00 -5.524246913e+00 8.569292786e+00 8.569292786e+00 1.76 -1.135728253e+00 -1.135728253e+00 4.736231721e+00 4.736231721e+00 -5.643786000e+00 -5.643786000e+00 7.376510757e+00 7.376510757e+00 1.78 -1.775193330e+00 -1.775193330e+00 3.597372322e+00 3.597372322e+00 -5.747751805e+00 -5.747751805e+00 6.279883646e+00 6.279883646e+00 1.80 -2.372959856e+00 -2.372959856e+00 2.446277637e+00 2.446277637e+00 -5.837818686e+00 -5.837818686e+00 5.296726547e+00 5.296726547e+00 1.82 -2.912924898e+00 -2.912924898e+00 1.340918833e+00 1.340918833e+00 -5.914946624e+00 -5.914946624e+00 4.438890972e+00 4.438890972e+00 1.84 -3.376768334e+00 -3.376768334e+00 3.888536533e-01 3.888536533e-01 -5.980034974e+00 -5.980034974e+00 3.708934668e+00 3.708934668e+00 1.86 -3.747714899e+00 -3.747714899e+00 -2.863004298e-01 -2.863004298e-01 -6.033926299e+00 -6.033926299e+00 3.020942625e+00 3.020942625e+00 1.88 -4.016463136e+00 -4.016463136e+00 -7.483851401e-01 -7.483851401e-01 -6.077409946e+00 -6.077409946e+00 2.355173490e+00 2.355173490e+00 1.90 -4.232257964e+00 -4.232257964e+00 -1.174745031e+00 -1.174745031e+00 -6.111225398e+00 -6.111225398e+00 1.708445061e+00 1.708445061e+00 1.92 -4.426577508e+00 -4.426577508e+00 -1.567913138e+00 -1.567913138e+00 -6.136065412e+00 -6.136065412e+00 1.076991821e+00 1.076991821e+00 1.94 -4.600331103e+00 -4.600331103e+00 -1.929097248e+00 -1.929097248e+00 -6.152578952e+00 -6.152578952e+00 4.575273724e-01 4.575273724e-01 1.96 -4.754515856e+00 -4.754515856e+00 -2.259652686e+00 -2.259652686e+00 -6.161373939e+00 -6.161373939e+00 -1.515594920e-01 -1.515594920e-01 1.98 -4.890210599e+00 -4.890210599e+00 -2.561077305e+00 -2.561077305e+00 -6.163019822e+00 -6.163019822e+00 -7.483750099e-01 -7.483750099e-01 2.00 -5.008565348e+00 -5.008565348e+00 -2.834999285e+00 -2.834999285e+00 -6.158049988e+00 -6.158049988e+00 -1.321315631e+00 -1.321315631e+00 2.02 -5.110786054e+00 -5.110786054e+00 -3.083156886e+00 -3.083156886e+00 -6.146964014e+00 -6.146964014e+00 -1.848925629e+00 -1.848925629e+00 2.04 -5.199252953e+00 -5.199252953e+00 -3.309226770e+00 -3.309226770e+00 -6.130229784e+00 -6.130229784e+00 -2.307147648e+00 -2.307147648e+00 2.06 -5.276177192e+00 -5.276177192e+00 -3.516660002e+00 -3.516660002e+00 -6.108285460e+00 -6.108285460e+00 -2.668485623e+00 -2.668485623e+00 2.08 -5.342298924e+00 -5.342298924e+00 -3.706536054e+00 -3.706536054e+00 -6.081541338e+00 -6.081541338e+00 -2.921482363e+00 -2.921482363e+00 2.10 -5.398315540e+00 -5.398315540e+00 -3.879874824e+00 -3.879874824e+00 -6.050381583e+00 -6.050381583e+00 -3.140313008e+00 -3.140313008e+00 2.12 -5.444884970e+00 -5.444884970e+00 -4.038300685e+00 -4.038300685e+00 -6.015590138e+00 -6.015590138e+00 -3.343909039e+00 -3.343909039e+00 2.14 -5.482627849e+00 -5.482627849e+00 -4.187004330e+00 -4.187004330e+00 -5.980234812e+00 -5.980234812e+00 -3.532326572e+00 -3.532326572e+00 2.16 -5.512129571e+00 -5.512129571e+00 -4.326526163e+00 -4.326526163e+00 -5.944389598e+00 -5.944389598e+00 -3.705680804e+00 -3.705680804e+00 2.18 -5.533942220e+00 -5.533942220e+00 -4.456429891e+00 -4.456429891e+00 -5.907552987e+00 -5.907552987e+00 -3.864152750e+00 -3.864152750e+00 2.20 -5.548586406e+00 -5.548586406e+00 -4.576342141e+00 -4.576342141e+00 -5.869313977e+00 -5.869313977e+00 -4.007992595e+00 -4.007992595e+00 2.22 -5.556552994e+00 -5.556552994e+00 -4.685969934e+00 -4.685969934e+00 -5.829352457e+00 -5.829352457e+00 -4.137520694e+00 -4.137520694e+00 2.24 -5.558304736e+00 -5.558304736e+00 -4.785110520e+00 -4.785110520e+00 -5.787431459e+00 -5.787431459e+00 -4.253126990e+00 -4.253126990e+00 2.26 -5.554277818e+00 -5.554277818e+00 -4.873654800e+00 -4.873654800e+00 -5.743382853e+00 -5.743382853e+00 -4.355269377e+00 -4.355269377e+00 2.28 -5.544883323e+00 -5.544883323e+00 -4.951585852e+00 -4.951585852e+00 -5.697088876e+00 -5.697088876e+00 -4.444471198e+00 -4.444471198e+00 2.30 -5.530508607e+00 -5.530508607e+00 -5.018974196e+00 -5.018974196e+00 -5.648462474e+00 -5.648462474e+00 -4.521317774e+00 -4.521317774e+00 2.32 -5.511518608e+00 -5.511518608e+00 -5.075971378e+00 -5.075971378e+00 -5.597429849e+00 -5.597429849e+00 -4.586451682e+00 -4.586451682e+00 2.34 -5.488257075e+00 -5.488257075e+00 -5.122803273e+00 -5.122803273e+00 -5.543918568e+00 -5.543918568e+00 -4.640566384e+00 -4.640566384e+00 2.36 -5.461047741e+00 -5.461047741e+00 -5.159764123e+00 -5.159764123e+00 -5.487853861e+00 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