# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Lee-J-S-Chun-Y-B-Ko-W-S--Pt-Ti # implementation = 2022--Lee-J-S--Pt-Ti--LAMMPS--ipr1 # composition = PtTi # 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 2026-08-31 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 2.015173308e+02 2.015173308e+02 2.187213395e+02 2.187213395e+02 nan nan 0.74 nan nan nan nan 1.935663420e+02 1.935663420e+02 2.096707445e+02 2.096707445e+02 nan nan 0.76 nan nan nan nan 1.860669298e+02 1.860669298e+02 2.010786638e+02 2.010786638e+02 nan nan 0.78 nan nan nan nan 1.789629305e+02 1.789629305e+02 1.929005346e+02 1.929005346e+02 nan nan 0.80 nan nan nan nan 1.722064158e+02 1.722064158e+02 1.850975916e+02 1.850975916e+02 nan nan 0.82 nan nan nan nan 1.657566111e+02 1.657566111e+02 1.776361549e+02 1.776361549e+02 nan nan 0.84 4.397944040e+02 4.397944040e+02 nan nan 1.595789423e+02 1.595789423e+02 1.704869974e+02 1.704869974e+02 nan nan 0.86 4.142868282e+02 4.142868282e+02 nan nan 1.536441950e+02 1.536441950e+02 1.636247807e+02 1.636247807e+02 nan nan 0.88 3.903609905e+02 3.903609905e+02 nan nan 1.479277756e+02 1.479277756e+02 1.570275558e+02 1.570275558e+02 nan nan 0.90 3.679009290e+02 3.679009290e+02 nan nan 1.424090614e+02 1.424090614e+02 1.506763203e+02 1.506763203e+02 nan nan 0.92 3.468006368e+02 3.468006368e+02 7.009778655e+02 7.009778655e+02 1.370708319e+02 1.370708319e+02 1.445546261e+02 1.445546261e+02 nan nan 0.94 3.269631404e+02 3.269631404e+02 6.610438673e+02 6.610438673e+02 1.318987699e+02 1.318987699e+02 1.386482340e+02 1.386482340e+02 7.126506983e+02 7.126506983e+02 0.96 3.082996639e+02 3.082996639e+02 6.232572867e+02 6.232572867e+02 1.268810264e+02 1.268810264e+02 1.329448085e+02 1.329448085e+02 6.742739371e+02 6.742739371e+02 0.98 2.907288718e+02 2.907288718e+02 5.875060418e+02 5.875060418e+02 1.220078410e+02 1.220078410e+02 1.274336501e+02 1.274336501e+02 6.377500193e+02 6.377500193e+02 1.00 2.741761820e+02 2.741761820e+02 5.536838224e+02 5.536838224e+02 1.172712116e+02 1.172712116e+02 1.221054595e+02 1.221054595e+02 6.030003649e+02 6.030003649e+02 1.02 2.585731444e+02 2.585731444e+02 5.216897918e+02 5.216897918e+02 1.126646077e+02 1.126646077e+02 1.169521319e+02 1.169521319e+02 5.699490241e+02 5.699490241e+02 1.04 2.438568771e+02 2.438568771e+02 4.914283041e+02 4.914283041e+02 1.081827227e+02 1.081827227e+02 1.119665771e+02 1.119665771e+02 5.385226417e+02 5.385226417e+02 1.06 2.299695561e+02 2.299695561e+02 4.628086376e+02 4.628086376e+02 1.038212588e+02 1.038212588e+02 1.071425624e+02 1.071425624e+02 5.086504180e+02 5.086504180e+02 1.08 2.168579536e+02 2.168579536e+02 4.357447413e+02 4.357447413e+02 9.957674334e+01 9.957674334e+01 1.024745768e+02 1.024745768e+02 4.802640651e+02 4.802640651e+02 1.10 2.044730195e+02 2.044730195e+02 4.101549942e+02 4.101549942e+02 9.544636984e+01 9.544636984e+01 9.795771272e+01 9.795771272e+01 4.532977597e+02 4.532977597e+02 1.12 1.927695029e+02 1.927695029e+02 3.859619790e+02 3.859619790e+02 9.142786287e+01 9.142786287e+01 9.358756412e+01 9.358756412e+01 4.276880935e+02 4.276880935e+02 1.14 1.817056093e+02 1.817056093e+02 3.630922659e+02 3.630922659e+02 8.751936269e+01 8.751936269e+01 8.936013910e+01 8.936013910e+01 4.033740209e+02 4.033740209e+02 1.16 1.712426909e+02 1.712426909e+02 3.414762079e+02 3.414762079e+02 8.371932737e+01 8.371932737e+01 8.527178470e+01 8.527178470e+01 3.802968045e+02 3.802968045e+02 1.18 1.613449656e+02 1.613449656e+02 3.210477482e+02 3.210477482e+02 8.002645045e+01 8.002645045e+01 8.131912284e+01 8.131912284e+01 3.583999595e+02 3.583999595e+02 1.20 1.519792634e+02 1.519792634e+02 3.017442352e+02 3.017442352e+02 7.643959173e+01 7.643959173e+01 7.749899604e+01 7.749899604e+01 3.376291962e+02 3.376291962e+02 1.22 1.431147967e+02 1.431147967e+02 2.835062492e+02 2.835062492e+02 7.295771984e+01 7.295771984e+01 7.380842151e+01 7.380842151e+01 3.179323620e+02 3.179323620e+02 1.24 1.347229527e+02 1.347229527e+02 2.662774371e+02 2.662774371e+02 6.957986481e+01 6.957986481e+01 7.024455272e+01 7.024455272e+01 2.992593820e+02 2.992593820e+02 1.26 1.267771050e+02 1.267771050e+02 2.500043552e+02 2.500043552e+02 6.630507945e+01 6.630507945e+01 6.680464746e+01 6.680464746e+01 2.815622004e+02 2.815622004e+02 1.28 1.192524439e+02 1.192524439e+02 2.346363210e+02 2.346363210e+02 6.313240821e+01 6.313240821e+01 6.348604142e+01 6.348604142e+01 2.647947203e+02 2.647947203e+02 1.30 1.121258225e+02 1.121258225e+02 2.201252721e+02 2.201252721e+02 6.006086273e+01 6.006086273e+01 6.028612677e+01 6.028612677e+01 2.489127445e+02 2.489127445e+02 1.32 1.053756173e+02 1.053756173e+02 2.064256325e+02 2.064256325e+02 5.708940284e+01 5.708940284e+01 5.720233488e+01 5.720233488e+01 2.338739160e+02 2.338739160e+02 1.34 9.898160184e+01 9.898160184e+01 1.934941855e+02 1.934941855e+02 5.421692258e+01 5.421692258e+01 5.423212272e+01 5.423212272e+01 2.196376593e+02 2.196376593e+02 1.36 9.292483319e+01 9.292483319e+01 1.812899533e+02 1.812899533e+02 5.144224014e+01 5.144224014e+01 5.137296232e+01 5.137296232e+01 2.061651213e+02 2.061651213e+02 1.38 8.718754806e+01 8.718754806e+01 1.697740828e+02 1.697740828e+02 4.876409152e+01 4.876409152e+01 4.862233298e+01 4.862233298e+01 1.934191142e+02 1.934191142e+02 1.40 8.175306932e+01 8.175306932e+01 1.589097369e+02 1.589097369e+02 4.618112699e+01 4.618112699e+01 4.597771572e+01 4.597771572e+01 1.813640581e+02 1.813640581e+02 1.42 7.660572113e+01 7.660572113e+01 1.486619921e+02 1.486619921e+02 4.369191012e+01 4.369191012e+01 4.343658957e+01 4.343658957e+01 1.699659248e+02 1.699659248e+02 1.44 7.173075188e+01 7.173075188e+01 1.389977400e+02 1.389977400e+02 4.129491888e+01 4.129491888e+01 4.099642959e+01 4.099642959e+01 1.591921827e+02 1.591921827e+02 1.46 6.711426444e+01 6.711426444e+01 1.298855953e+02 1.298855953e+02 3.898854835e+01 3.898854835e+01 3.865470617e+01 3.865470617e+01 1.490117424e+02 1.490117424e+02 1.48 6.274315265e+01 6.274315265e+01 1.212958074e+02 1.212958074e+02 3.677111492e+01 3.677111492e+01 3.640888544e+01 3.640888544e+01 1.393949038e+02 1.393949038e+02 1.50 5.860504380e+01 5.860504380e+01 1.132001769e+02 1.132001769e+02 3.464086144e+01 3.464086144e+01 3.425643054e+01 3.425643054e+01 1.303133041e+02 1.303133041e+02 1.52 5.468824619e+01 5.468824619e+01 1.055719762e+02 1.055719762e+02 3.259596331e+01 3.259596331e+01 3.219480371e+01 3.219480371e+01 1.217398669e+02 1.217398669e+02 1.54 5.098170151e+01 5.098170151e+01 9.838587465e+01 9.838587465e+01 3.063453511e+01 3.063453511e+01 3.022146881e+01 3.022146881e+01 1.136487532e+02 1.136487532e+02 1.56 4.747494135e+01 4.747494135e+01 9.161786645e+01 9.161786645e+01 2.875463767e+01 2.875463767e+01 2.833389435e+01 2.833389435e+01 1.060153122e+02 1.060153122e+02 1.58 4.415804769e+01 4.415804769e+01 8.524520326e+01 8.524520326e+01 2.695428542e+01 2.695428542e+01 2.652955680e+01 2.652955680e+01 9.881603548e+01 9.881603548e+01 1.60 4.102161671e+01 4.102161671e+01 7.924632962e+01 7.924632962e+01 2.523145382e+01 2.523145382e+01 2.480594411e+01 2.480594411e+01 9.202851043e+01 9.202851043e+01 1.62 3.805672577e+01 3.805672577e+01 7.360082183e+01 7.360082183e+01 2.358408684e+01 2.358408684e+01 2.316055931e+01 2.316055931e+01 8.563137643e+01 8.563137643e+01 1.64 3.525490316e+01 3.525490316e+01 6.828932987e+01 6.828932987e+01 2.201010434e+01 2.201010434e+01 2.159092422e+01 2.159092422e+01 7.960428161e+01 7.960428161e+01 1.66 3.260810043e+01 3.260810043e+01 6.329352236e+01 6.329352236e+01 2.050740920e+01 2.050740920e+01 2.009458307e+01 2.009458307e+01 7.392784119e+01 7.392784119e+01 1.68 3.010866696e+01 3.010866696e+01 5.859603416e+01 5.859603416e+01 1.907389433e+01 1.907389433e+01 1.866910613e+01 1.866910613e+01 6.858359707e+01 6.858359707e+01 1.70 2.774932654e+01 2.774932654e+01 5.418041675e+01 5.418041675e+01 1.770744929e+01 1.770744929e+01 1.731209314e+01 1.731209314e+01 6.355397877e+01 6.355397877e+01 1.72 2.552315593e+01 2.552315593e+01 5.003109109e+01 5.003109109e+01 1.640596664e+01 1.640596664e+01 1.602117666e+01 1.602117666e+01 5.882226560e+01 5.882226560e+01 1.74 2.342356495e+01 2.342356495e+01 4.613330280e+01 4.613330280e+01 1.516734787e+01 1.516734787e+01 1.479402525e+01 1.479402525e+01 5.437255013e+01 5.437255013e+01 1.76 2.144427819e+01 2.144427819e+01 4.247307971e+01 4.247307971e+01 1.398950900e+01 1.398950900e+01 1.362834641e+01 1.362834641e+01 5.018970291e+01 5.018970291e+01 1.78 1.957931800e+01 1.957931800e+01 3.903719150e+01 3.903719150e+01 1.287038572e+01 1.287038572e+01 1.252188933e+01 1.252188933e+01 4.625933850e+01 4.625933850e+01 1.80 1.782298883e+01 1.782298883e+01 3.581311139e+01 3.581311139e+01 1.180793822e+01 1.180793822e+01 1.147244744e+01 1.147244744e+01 4.256778259e+01 4.256778259e+01 1.82 1.616986254e+01 1.616986254e+01 3.278897981e+01 3.278897981e+01 1.080015545e+01 1.080015545e+01 1.047786076e+01 1.047786076e+01 3.910204046e+01 3.910204046e+01 1.84 1.461476486e+01 1.461476486e+01 2.995356989e+01 2.995356989e+01 9.845059115e+00 9.845059115e+00 9.536017920e+00 9.536017920e+00 3.584976648e+01 3.584976648e+01 1.86 1.315276266e+01 1.315276266e+01 2.729625466e+01 2.729625466e+01 8.940707159e+00 8.940707159e+00 8.644858033e+00 8.644858033e+00 3.279923485e+01 3.279923485e+01 1.88 1.177915217e+01 1.177915217e+01 2.480697598e+01 2.480697598e+01 8.085196841e+00 8.085196841e+00 7.802372327e+00 7.802372327e+00 2.993931139e+01 2.993931139e+01 1.90 1.048944781e+01 1.048944781e+01 2.247621505e+01 2.247621505e+01 7.276667400e+00 7.276667400e+00 7.006605507e+00 7.006605507e+00 2.725942651e+01 2.725942651e+01 1.92 9.279371879e+00 9.279371879e+00 2.029496434e+01 2.029496434e+01 6.513301959e+00 6.513301959e+00 6.255677294e+00 6.255677294e+00 2.474954911e+01 2.474954911e+01 1.94 8.144844730e+00 8.144844730e+00 1.825470103e+01 1.825470103e+01 5.793324213e+00 5.793324213e+00 5.548089523e+00 5.548089523e+00 2.240016166e+01 2.240016166e+01 1.96 7.081975604e+00 7.081975604e+00 1.634736178e+01 1.634736178e+01 5.115021266e+00 5.115021266e+00 4.881446920e+00 4.881446920e+00 2.020223618e+01 2.020223618e+01 1.98 6.087053967e+00 6.087053967e+00 1.456531876e+01 1.456531876e+01 4.476716924e+00 4.476716924e+00 4.254093619e+00 4.254093619e+00 1.814721123e+01 1.814721123e+01 2.00 5.156541324e+00 5.156541324e+00 1.290135690e+01 1.290135690e+01 3.876781033e+00 3.876781033e+00 3.664516720e+00 3.664516720e+00 1.622696983e+01 1.622696983e+01 2.02 4.287063490e+00 4.287063490e+00 1.134865238e+01 1.134865238e+01 3.313635183e+00 3.313635183e+00 3.111097256e+00 3.111097256e+00 1.443381838e+01 1.443381838e+01 2.04 3.475403255e+00 3.475403255e+00 9.900752086e+00 9.900752086e+00 2.785748472e+00 2.785748472e+00 2.592272454e+00 2.592272454e+00 1.276046631e+01 1.276046631e+01 2.06 2.718493439e+00 2.718493439e+00 8.551554227e+00 8.551554227e+00 2.291636136e+00 2.291636136e+00 2.106534974e+00 2.106534974e+00 1.120000674e+01 1.120000674e+01 2.08 2.013410289e+00 2.013410289e+00 7.295289895e+00 7.295289895e+00 1.829857553e+00 1.829857553e+00 1.652431792e+00 1.652431792e+00 9.745897918e+00 9.745897918e+00 2.10 1.357367198e+00 1.357367198e+00 6.126505568e+00 6.126505568e+00 1.399013601e+00 1.399013601e+00 1.228562669e+00 1.228562669e+00 8.391945391e+00 8.391945391e+00 2.12 7.477087281e-01 7.477087281e-01 5.040046523e+00 5.040046523e+00 9.977433719e-01 9.977433719e-01 8.335781846e-01 8.335781846e-01 7.132285073e+00 7.132285073e+00 2.14 1.819049136e-01 1.819049136e-01 4.031041091e+00 4.031041091e+00 6.247202770e-01 6.247202770e-01 4.661772834e-01 4.661772834e-01 5.961366965e+00 5.961366965e+00 2.16 -3.424541806e-01 -3.424541806e-01 3.094885719e+00 3.094885719e+00 2.786476259e-01 2.786476259e-01 1.251042897e-01 1.251042897e-01 4.873939640e+00 4.873939640e+00 2.18 -8.276636503e-01 -8.276636503e-01 2.227230808e+00 2.227230808e+00 -4.174618131e-02 -4.174618131e-02 -1.908546192e-01 -1.908546192e-01 3.865035401e+00 3.865035401e+00 2.20 -1.275908716e+00 -1.275908716e+00 1.423967266e+00 1.423967266e+00 -3.377126364e-01 -3.377126364e-01 -4.828754934e-01 -4.828754934e-01 2.929956114e+00 2.929956114e+00 2.22 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