# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2025--Nitol-M-S-Mishra-A-Xu-S-Fensin-S-J--Al-Ti-V # implementation = 2025--Nitol-M-S--Al-Ti-V--LAMMPS--ipr1 # NOTE: These values only provide a look at the purely pair interaction # of the potential and therefore exclude multi-body interactions. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2026-06-16 r Ti Ti Al Al Ti V V V Al V Al Ti 0.02 3.900008593e+07 3.900008593e+07 -9.540738844e+06 3.900008593e+07 -9.540738844e+06 -9.540738844e+06 0.04 3.124840416e+07 3.124840416e+07 -9.057229001e+06 3.124840416e+07 -9.057229001e+06 -9.057229001e+06 0.06 2.499674229e+07 2.499674229e+07 -8.423540959e+06 2.499674229e+07 -8.423540959e+06 -8.423540959e+06 0.08 1.996267048e+07 1.996267048e+07 -7.709149695e+06 1.996267048e+07 -7.709149695e+06 -7.709149695e+06 0.10 1.591546256e+07 1.591546256e+07 -6.963998120e+06 1.591546256e+07 -6.963998120e+06 -6.963998120e+06 0.12 1.266690084e+07 1.266690084e+07 -6.223071725e+06 1.266690084e+07 -6.223071725e+06 -6.223071725e+06 0.14 1.006366803e+07 1.006366803e+07 -5.510010035e+06 1.006366803e+07 -5.510010035e+06 -5.510010035e+06 0.16 7.981060704e+06 7.981060704e+06 -4.839942714e+06 7.981060704e+06 -4.839942714e+06 -4.839942714e+06 0.18 6.317801776e+06 6.317801776e+06 -4.221703761e+06 6.317801776e+06 -4.221703761e+06 -4.221703761e+06 0.20 4.991765660e+06 4.991765660e+06 -3.659548742e+06 4.991765660e+06 -3.659548742e+06 -3.659548742e+06 0.22 3.936460516e+06 3.936460516e+06 -3.154476593e+06 3.936460516e+06 -3.154476593e+06 -3.154476593e+06 0.24 3.098137538e+06 3.098137538e+06 -2.705238171e+06 3.098137538e+06 -2.705238171e+06 -2.705238171e+06 0.26 2.433418945e+06 2.433418945e+06 -2.309097905e+06 2.433418945e+06 -2.309097905e+06 -2.309097905e+06 0.28 1.907354442e+06 1.907354442e+06 -1.962401938e+06 1.907354442e+06 -1.962401938e+06 -1.962401938e+06 0.30 1.491831116e+06 1.491831116e+06 -1.660995524e+06 1.491831116e+06 -1.660995524e+06 -1.660995524e+06 0.32 1.164274466e+06 1.164274466e+06 -1.400523836e+06 1.164274466e+06 -1.400523836e+06 -1.400523836e+06 0.34 9.065888813e+05 9.065888813e+05 -1.176643319e+06 9.065888813e+05 -1.176643319e+06 -1.176643319e+06 0.36 7.042947984e+05 7.042947984e+05 -9.851650686e+05 7.042947984e+05 -9.851650686e+05 -9.851650686e+05 0.38 5.458271265e+05 5.458271265e+05 -8.221471133e+05 5.458271265e+05 -8.221471133e+05 -8.221471133e+05 0.40 4.219657375e+05 4.219657375e+05 -6.839488266e+05 4.219657375e+05 -6.839488266e+05 -6.839488266e+05 0.42 3.253739185e+05 3.253739185e+05 -5.672577254e+05 3.253739185e+05 -5.672577254e+05 -5.672577254e+05 0.44 2.502249491e+05 2.502249491e+05 -4.690965799e+05 2.502249491e+05 -4.690965799e+05 -4.690965799e+05 0.46 1.919004968e+05 1.919004968e+05 -3.868168844e+05 1.919004968e+05 -3.868168844e+05 -3.868168844e+05 0.48 1.467474421e+05 1.467474421e+05 -3.180832709e+05 1.467474421e+05 -3.180832709e+05 -3.180832709e+05 0.50 1.118821646e+05 1.118821646e+05 -2.608522891e+05 1.118821646e+05 -2.608522891e+05 -2.608522891e+05 0.52 8.503331179e+04 8.503331179e+04 -2.133480725e+05 8.503331179e+04 -2.133480725e+05 -2.133480725e+05 0.54 6.441571941e+04 6.441571941e+04 -1.740367127e+05 6.441571941e+04 -1.740367127e+05 -1.740367127e+05 0.56 4.862950265e+04 4.862950265e+04 -1.416006252e+05 4.862950265e+04 -1.416006252e+05 -1.416006252e+05 0.58 3.657944913e+04 3.657944913e+04 -1.149137796e+05 3.657944913e+04 -1.149137796e+05 -1.149137796e+05 0.60 2.741075710e+04 2.741075710e+04 -9.301835998e+04 2.741075710e+04 -9.301835998e+04 -9.301835998e+04 0.62 2.045790792e+04 2.045790792e+04 -7.510319187e+04 2.045790792e+04 -7.510319187e+04 -7.510319187e+04 0.64 1.520407289e+04 1.520407289e+04 -6.048410341e+04 1.520407289e+04 -6.048410341e+04 -6.048410341e+04 0.66 1.124895226e+04 1.124895226e+04 -4.858627071e+04 1.124895226e+04 -4.858627071e+04 -4.858627071e+04 0.68 8.283350463e+03 8.283350463e+03 -3.892851263e+04 8.283350463e+03 -3.892851263e+04 -3.892851263e+04 0.70 6.069121590e+03 6.069121590e+03 -3.110944539e+04 6.069121590e+03 -3.110944539e+04 -3.110944539e+04 0.72 4.423387075e+03 4.423387075e+03 -2.479537269e+04 4.423387075e+03 -2.479537269e+04 -2.479537269e+04 0.74 3.206144892e+03 3.206144892e+03 -1.970976753e+04 3.206144892e+03 -1.970976753e+04 -1.970976753e+04 0.76 2.310565083e+03 2.310565083e+03 -1.562419357e+04 2.310565083e+03 -1.562419357e+04 -1.562419357e+04 0.78 1.655408288e+03 1.655408288e+03 -1.235051373e+04 1.655408288e+03 -1.235051373e+04 -1.235051373e+04 0.80 1.179118173e+03 1.179118173e+03 -9.734238129e+03 1.179118173e+03 -9.734238129e+03 -9.734238129e+03 0.82 8.352305111e+02 8.352305111e+02 -7.648872271e+03 8.352305111e+02 -7.648872271e+03 -7.648872271e+03 0.84 5.888153640e+02 5.888153640e+02 -5.991136650e+03 5.888153640e+02 -5.991136650e+03 -5.991136650e+03 0.86 4.137278194e+02 4.137278194e+02 -4.676940450e+03 4.137278194e+02 -4.676940450e+03 -4.676940450e+03 0.88 2.904899048e+02 2.904899048e+02 -3.638003923e+03 2.904899048e+02 -3.638003923e+03 -3.638003923e+03 0.90 2.046638654e+02 2.046638654e+02 -2.819035688e+03 2.046638654e+02 -2.819035688e+03 -2.819035688e+03 0.92 1.456069019e+02 1.456069019e+02 -2.175382296e+03 1.456069019e+02 -2.175382296e+03 -2.175382296e+03 0.94 1.055211859e+02 1.055211859e+02 -1.671077859e+03 1.055211859e+02 -1.671077859e+03 -1.671077859e+03 0.96 7.873175177e+01 7.873175177e+01 -1.277231043e+03 7.873175177e+01 -1.277231043e+03 -1.277231043e+03 0.98 6.113969633e+01 6.113969633e+01 -9.706954021e+02 6.113969633e+01 -9.706954021e+02 -9.706954021e+02 1.00 4.980980391e+01 4.980980391e+01 -7.329767016e+02 4.980980391e+01 -7.329767016e+02 -7.329767016e+02 1.02 4.266089148e+01 4.266089148e+01 -5.493377514e+02 4.266089148e+01 -5.493377514e+02 -5.493377514e+02 1.04 3.823436457e+01 3.823436457e+01 -4.080672255e+02 3.823436457e+01 -4.080672255e+02 -4.080672255e+02 1.06 3.552209474e+01 3.552209474e+01 -2.998841764e+02 3.552209474e+01 -2.998841764e+02 -2.998841764e+02 1.08 3.383910975e+01 3.383910975e+01 -2.174544535e+02 3.383910975e+01 -2.174544535e+02 -2.174544535e+02 1.10 3.272999043e+01 3.272999043e+01 -1.549991075e+02 3.272999043e+01 -1.549991075e+02 -1.549991075e+02 1.12 3.190050404e+01 3.190050404e+01 -1.079781686e+02 3.190050404e+01 -1.079781686e+02 -1.079781686e+02 1.14 3.116803831e+01 3.116803831e+01 -7.283599951e+01 3.116803831e+01 -7.283599951e+01 -7.283599951e+01 1.16 3.042596655e+01 3.042596655e+01 -4.679679593e+01 3.042596655e+01 -4.679679593e+01 -4.679679593e+01 1.18 2.961827444e+01 2.961827444e+01 -2.770081117e+01 2.961827444e+01 -2.770081117e+01 -2.770081117e+01 1.20 2.872169686e+01 2.872169686e+01 -1.387355460e+01 2.872169686e+01 -1.387355460e+01 -1.387355460e+01 1.22 2.773331070e+01 2.773331070e+01 -4.021613455e+00 2.773331070e+01 -4.021613455e+00 -4.021613455e+00 1.24 2.666205933e+01 2.666205933e+01 2.850090241e+00 2.666205933e+01 2.850090241e+00 2.850090241e+00 1.26 2.552308362e+01 2.552308362e+01 7.503832777e+00 2.552308362e+01 7.503832777e+00 7.503832777e+00 1.28 2.433403425e+01 2.433403425e+01 1.052084270e+01 2.433403425e+01 1.052084270e+01 1.052084270e+01 1.30 2.311276497e+01 2.311276497e+01 1.234205291e+01 2.311276497e+01 1.234205291e+01 1.234205291e+01 1.32 2.187597267e+01 2.187597267e+01 1.330009277e+01 2.187597267e+01 1.330009277e+01 1.330009277e+01 1.34 2.063847407e+01 2.063847407e+01 1.364432489e+01 2.063847407e+01 1.364432489e+01 1.364432489e+01 1.36 1.941289896e+01 1.941289896e+01 1.356037465e+01 1.941289896e+01 1.356037465e+01 1.356037465e+01 1.38 1.820964650e+01 1.820964650e+01 1.318531202e+01 1.820964650e+01 1.318531202e+01 1.318531202e+01 1.40 1.703699864e+01 1.703699864e+01 1.261941064e+01 1.703699864e+01 1.261941064e+01 1.261941064e+01 1.42 1.590131922e+01 1.590131922e+01 1.193522080e+01 1.590131922e+01 1.193522080e+01 1.193522080e+01 1.44 1.480729160e+01 1.480729160e+01 1.118454079e+01 1.480729160e+01 1.118454079e+01 1.118454079e+01 1.46 1.375816495e+01 1.375816495e+01 1.040374925e+01 1.375816495e+01 1.040374925e+01 1.040374925e+01 1.48 1.275599081e+01 1.275599081e+01 9.617863847e+00 1.275599081e+01 9.617863847e+00 9.617863847e+00 1.50 1.180184004e+01 1.180184004e+01 8.843613524e+00 1.180184004e+01 8.843613524e+00 8.843613524e+00 1.52 1.089599511e+01 1.089599511e+01 8.091749943e+00 1.089599511e+01 8.091749943e+00 8.091749943e+00 1.54 1.003811646e+01 1.003811646e+01 7.368774502e+00 1.003811646e+01 7.368774502e+00 7.368774502e+00 1.56 9.227383518e+00 9.227383518e+00 6.678218494e+00 9.227383518e+00 6.678218494e+00 6.678218494e+00 1.58 8.462612395e+00 8.462612395e+00 6.021583335e+00 8.462612395e+00 6.021583335e+00 6.021583335e+00 1.60 7.742352598e+00 7.742352598e+00 5.399023640e+00 7.742352598e+00 5.399023640e+00 5.399023640e+00 1.62 7.064965558e+00 7.064965558e+00 4.809837036e+00 7.064965558e+00 4.809837036e+00 4.809837036e+00 1.64 6.428687592e+00 6.428687592e+00 4.252809762e+00 6.428687592e+00 4.252809762e+00 4.252809762e+00 1.66 5.831679787e+00 5.831679787e+00 3.726455582e+00 5.831679787e+00 3.726455582e+00 3.726455582e+00 1.68 5.272067049e+00 5.272067049e+00 3.229176557e+00 5.272067049e+00 3.229176557e+00 3.229176557e+00 1.70 4.747968283e+00 4.747968283e+00 2.759367267e+00 4.747968283e+00 2.759367267e+00 2.759367267e+00 1.72 4.257519374e+00 4.257519374e+00 2.315478709e+00 4.257519374e+00 2.315478709e+00 2.315478709e+00 1.74 3.798890417e+00 3.798890417e+00 1.896053978e+00 3.798890417e+00 1.896053978e+00 1.896053978e+00 1.76 3.370298345e+00 3.370298345e+00 1.499744664e+00 3.370298345e+00 1.499744664e+00 1.499744664e+00 1.78 2.970015967e+00 2.970015967e+00 1.125314521e+00 2.970015967e+00 1.125314521e+00 1.125314521e+00 1.80 2.596378179e+00 2.596378179e+00 7.716351246e-01 2.596378179e+00 7.716351246e-01 7.716351246e-01 1.82 2.247786001e+00 2.247786001e+00 4.376768663e-01 2.247786001e+00 4.376768663e-01 4.376768663e-01 1.84 1.922708947e+00 1.922708947e+00 1.224976338e-01 1.922708947e+00 1.224976338e-01 1.224976338e-01 1.86 1.619686134e+00 1.619686134e+00 -1.747692607e-01 1.619686134e+00 -1.747692607e-01 -1.747692607e-01 1.88 1.337326433e+00 1.337326433e+00 -4.549268672e-01 1.337326433e+00 -4.549268672e-01 -4.549268672e-01 1.90 1.074307926e+00 1.074307926e+00 -7.187254760e-01 1.074307926e+00 -7.187254760e-01 -7.187254760e-01 1.92 8.293768460e-01 8.293768460e-01 -9.668722407e-01 8.293768460e-01 -9.668722407e-01 -9.668722407e-01 1.94 6.013461420e-01 6.013461420e-01 -1.200039396e+00 6.013461420e-01 -1.200039396e+00 -1.200039396e+00 1.96 3.890937855e-01 3.890937855e-01 -1.418871056e+00 3.890937855e-01 -1.418871056e+00 -1.418871056e+00 1.98 1.915608906e-01 1.915608906e-01 -1.623988651e+00 1.915608906e-01 -1.623988651e+00 -1.623988651e+00 2.00 7.749712504e-03 7.749712504e-03 -1.815995135e+00 7.749712504e-03 -1.815995135e+00 -1.815995135e+00 2.02 -1.632784369e-01 -1.632784369e-01 -1.995478093e+00 -1.632784369e-01 -1.995478093e+00 -1.995478093e+00 2.04 -3.224053230e-01 -3.224053230e-01 -2.163011913e+00 -3.224053230e-01 -2.163011913e+00 -2.163011913e+00 2.06 -4.704579517e-01 -4.704579517e-01 -2.319159174e+00 -4.704579517e-01 -2.319159174e+00 -2.319159174e+00 2.08 -6.082107481e-01 -6.082107481e-01 -2.464471393e+00 -6.082107481e-01 -2.464471393e+00 -2.464471393e+00 2.10 -7.363877373e-01 -7.363877373e-01 -2.599489262e+00 -7.363877373e-01 -2.599489262e+00 -2.599489262e+00 2.12 -8.556647240e-01 -8.556647240e-01 -2.724742502e+00 -8.556647240e-01 -2.724742502e+00 -2.724742502e+00 2.14 -9.666714619e-01 -9.666714619e-01 -2.840749429e+00 -9.666714619e-01 -2.840749429e+00 -2.840749429e+00 2.16 -1.069993812e+00 -1.069993812e+00 -2.948016316e+00 -1.069993812e+00 -2.948016316e+00 -2.948016316e+00 2.18 -1.166175885e+00 -1.166175885e+00 -3.047036641e+00 -1.166175885e+00 -3.047036641e+00 -3.047036641e+00 2.20 -1.255722163e+00 -1.255722163e+00 -3.138290258e+00 -1.255722163e+00 -3.138290258e+00 -3.138290258e+00 2.22 -1.339099601e+00 -1.339099601e+00 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