# 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 = TiW # 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 1.139736032e+03 1.139736032e+03 nan nan 0.76 nan nan nan nan nan nan 1.022691721e+03 1.022691721e+03 nan nan 0.78 nan nan nan nan nan nan 9.185932864e+02 9.185932864e+02 nan nan 0.80 nan nan nan nan nan nan 8.262433166e+02 8.262433166e+02 nan nan 0.82 nan nan nan nan nan nan 7.439045108e+02 7.439045108e+02 nan nan 0.84 nan nan nan nan 6.687644854e+02 6.687644854e+02 6.700226733e+02 6.700226733e+02 nan nan 0.86 nan nan nan nan 6.033008121e+02 6.033008121e+02 6.054890900e+02 6.054890900e+02 nan nan 0.88 nan nan nan nan 5.445609607e+02 5.445609607e+02 5.461650523e+02 5.461650523e+02 nan nan 0.90 nan nan nan nan 4.918312672e+02 4.918312672e+02 4.917517200e+02 4.917517200e+02 nan nan 0.92 nan nan nan nan 4.441793515e+02 4.441793515e+02 4.439040289e+02 4.439040289e+02 nan nan 0.94 6.177985763e+02 6.177985763e+02 nan nan 4.011236889e+02 4.011236889e+02 4.010154914e+02 4.010154914e+02 nan nan 0.96 5.578900230e+02 5.578900230e+02 nan nan 3.616898417e+02 3.616898417e+02 3.627229930e+02 3.627229930e+02 nan nan 0.98 5.041594350e+02 5.041594350e+02 nan nan 3.264620769e+02 3.264620769e+02 3.281495441e+02 3.281495441e+02 nan nan 1.00 4.561764553e+02 4.561764553e+02 nan nan 2.952592614e+02 2.952592614e+02 2.961651752e+02 2.961651752e+02 nan nan 1.02 4.129707367e+02 4.129707367e+02 nan nan 2.667661607e+02 2.667661607e+02 2.673900708e+02 2.673900708e+02 nan nan 1.04 3.738303861e+02 3.738303861e+02 nan nan 2.410711411e+02 2.410711411e+02 2.416930843e+02 2.416930843e+02 nan nan 1.06 3.385912567e+02 3.385912567e+02 nan nan 2.181660794e+02 2.181660794e+02 2.187027995e+02 2.187027995e+02 nan nan 1.08 3.069263624e+02 3.069263624e+02 4.107841971e+02 4.107841971e+02 1.978010184e+02 1.978010184e+02 1.980316023e+02 1.980316023e+02 4.228848715e+02 4.228848715e+02 1.10 2.778543466e+02 2.778543466e+02 3.732436474e+02 3.732436474e+02 1.794034938e+02 1.794034938e+02 1.796982112e+02 1.796982112e+02 3.815618412e+02 3.815618412e+02 1.12 2.515264893e+02 2.515264893e+02 3.392661845e+02 3.392661845e+02 1.628532503e+02 1.628532503e+02 1.631679541e+02 1.631679541e+02 3.451577925e+02 3.451577925e+02 1.14 2.281225179e+02 2.281225179e+02 3.076573876e+02 3.076573876e+02 1.474399994e+02 1.474399994e+02 1.478010339e+02 1.478010339e+02 3.126530685e+02 3.126530685e+02 1.16 2.064045053e+02 2.064045053e+02 2.787449473e+02 2.787449473e+02 1.332752325e+02 1.332752325e+02 1.340969754e+02 1.340969754e+02 2.838677202e+02 2.838677202e+02 1.18 1.866148801e+02 1.866148801e+02 2.529181694e+02 2.529181694e+02 1.206737755e+02 1.206737755e+02 1.217030493e+02 1.217030493e+02 2.593726698e+02 2.593726698e+02 1.20 1.690409072e+02 1.690409072e+02 2.295647110e+02 2.295647110e+02 1.092491487e+02 1.092491487e+02 1.103590709e+02 1.103590709e+02 2.378027616e+02 2.378027616e+02 1.22 1.534181220e+02 1.534181220e+02 2.083046653e+02 2.083046653e+02 9.877936987e+01 9.877936987e+01 9.986967703e+01 9.986967703e+01 2.192707513e+02 2.192707513e+02 1.24 1.394069541e+02 1.394069541e+02 1.889092912e+02 1.889092912e+02 8.923218618e+01 8.923218618e+01 8.977348457e+01 8.977348457e+01 2.025074023e+02 2.025074023e+02 1.26 1.266327407e+02 1.266327407e+02 1.713574605e+02 1.713574605e+02 8.058543984e+01 8.058543984e+01 8.072668127e+01 8.072668127e+01 1.857779493e+02 1.857779493e+02 1.28 1.148344970e+02 1.148344970e+02 1.555025899e+02 1.555025899e+02 7.269813872e+01 7.269813872e+01 7.267063456e+01 7.267063456e+01 1.705702044e+02 1.705702044e+02 1.30 1.039146699e+02 1.039146699e+02 1.410821514e+02 1.410821514e+02 6.552120344e+01 6.552120344e+01 6.527707503e+01 6.527707503e+01 1.577159464e+02 1.577159464e+02 1.32 9.389296987e+01 9.389296987e+01 1.277445549e+02 1.277445549e+02 5.895355988e+01 5.895355988e+01 5.856753387e+01 5.856753387e+01 1.463169034e+02 1.463169034e+02 1.34 8.492451992e+01 8.492451992e+01 1.154013795e+02 1.154013795e+02 5.288310636e+01 5.288310636e+01 5.244239075e+01 5.244239075e+01 1.350845379e+02 1.350845379e+02 1.36 7.689919858e+01 7.689919858e+01 1.041522692e+02 1.041522692e+02 4.730378042e+01 4.730378042e+01 4.692160720e+01 4.692160720e+01 1.235389245e+02 1.235389245e+02 1.38 6.952081074e+01 6.952081074e+01 9.420940856e+01 9.420940856e+01 4.237072742e+01 4.237072742e+01 4.205067543e+01 4.205067543e+01 1.108786497e+02 1.108786497e+02 1.40 6.259325291e+01 6.259325291e+01 8.513999333e+01 8.513999333e+01 3.788210839e+01 3.788210839e+01 3.761708199e+01 3.761708199e+01 9.971383872e+01 9.971383872e+01 1.42 5.616801807e+01 5.616801807e+01 7.691494800e+01 7.691494800e+01 3.381611389e+01 3.381611389e+01 3.356689682e+01 3.356689682e+01 9.105852388e+01 9.105852388e+01 1.44 5.037519699e+01 5.037519699e+01 6.968790474e+01 6.968790474e+01 3.019071424e+01 3.019071424e+01 3.003587582e+01 3.003587582e+01 8.363032878e+01 8.363032878e+01 1.46 4.519790125e+01 4.519790125e+01 6.336515739e+01 6.336515739e+01 2.698042659e+01 2.698042659e+01 2.689123110e+01 2.689123110e+01 7.798416688e+01 7.798416688e+01 1.48 4.061432720e+01 4.061432720e+01 5.774433769e+01 5.774433769e+01 2.412023769e+01 2.412023769e+01 2.401415902e+01 2.401415902e+01 7.246169069e+01 7.246169069e+01 1.50 3.648039160e+01 3.648039160e+01 5.254590655e+01 5.254590655e+01 2.149661970e+01 2.149661970e+01 2.137645628e+01 2.137645628e+01 6.754125601e+01 6.754125601e+01 1.52 3.261477788e+01 3.261477788e+01 4.763983038e+01 4.763983038e+01 1.904461105e+01 1.904461105e+01 1.905413343e+01 1.905413343e+01 6.265557242e+01 6.265557242e+01 1.54 2.912232851e+01 2.912232851e+01 4.308447064e+01 4.308447064e+01 1.680165235e+01 1.680165235e+01 1.702499834e+01 1.702499834e+01 5.650238448e+01 5.650238448e+01 1.56 2.600003554e+01 2.600003554e+01 3.882692390e+01 3.882692390e+01 1.473802291e+01 1.473802291e+01 1.500748657e+01 1.500748657e+01 5.059857179e+01 5.059857179e+01 1.58 2.315872932e+01 2.315872932e+01 3.483059926e+01 3.483059926e+01 1.283196589e+01 1.283196589e+01 1.311640935e+01 1.311640935e+01 4.537809549e+01 4.537809549e+01 1.60 2.063256935e+01 2.063256935e+01 3.114635237e+01 3.114635237e+01 1.109633551e+01 1.109633551e+01 1.147886843e+01 1.147886843e+01 4.097356997e+01 4.097356997e+01 1.62 1.849001986e+01 1.849001986e+01 2.789501056e+01 2.789501056e+01 9.598991354e+00 9.598991354e+00 1.005915308e+01 1.005915308e+01 3.749362013e+01 3.749362013e+01 1.64 1.675812033e+01 1.675812033e+01 2.506780932e+01 2.506780932e+01 8.328438593e+00 8.328438593e+00 8.784588845e+00 8.784588845e+00 3.465678172e+01 3.465678172e+01 1.66 1.522159799e+01 1.522159799e+01 2.249250938e+01 2.249250938e+01 7.185537397e+00 7.185537397e+00 7.569429704e+00 7.569429704e+00 3.201087697e+01 3.201087697e+01 1.68 1.375255291e+01 1.375255291e+01 2.000583462e+01 2.000583462e+01 6.097917918e+00 6.097917918e+00 6.399666225e+00 6.399666225e+00 3.012306380e+01 3.012306380e+01 1.70 1.234293070e+01 1.234293070e+01 1.767325141e+01 1.767325141e+01 5.086292427e+00 5.086292427e+00 5.370455487e+00 5.370455487e+00 2.844128877e+01 2.844128877e+01 1.72 1.095609916e+01 1.095609916e+01 1.566062270e+01 1.566062270e+01 4.155921736e+00 4.155921736e+00 4.357407369e+00 4.357407369e+00 2.676407145e+01 2.676407145e+01 1.74 9.608356565e+00 9.608356565e+00 1.393483906e+01 1.393483906e+01 3.209509064e+00 3.209509064e+00 3.437668217e+00 3.437668217e+00 2.438385767e+01 2.438385767e+01 1.76 8.320891799e+00 8.320891799e+00 1.235972418e+01 1.235972418e+01 2.364475677e+00 2.364475677e+00 2.630206130e+00 2.630206130e+00 2.232628027e+01 2.232628027e+01 1.78 7.088307720e+00 7.088307720e+00 1.085873860e+01 1.085873860e+01 1.575476274e+00 1.575476274e+00 1.835314483e+00 1.835314483e+00 2.052045287e+01 2.052045287e+01 1.80 5.918024853e+00 5.918024853e+00 9.433130764e+00 9.433130764e+00 8.489879518e-01 8.489879518e-01 1.049304115e+00 1.049304115e+00 1.840827222e+01 1.840827222e+01 1.82 4.867537014e+00 4.867537014e+00 8.096082926e+00 8.096082926e+00 1.606634035e-01 1.606634035e-01 3.078737641e-01 3.078737641e-01 1.583041910e+01 1.583041910e+01 1.84 3.979064134e+00 3.979064134e+00 6.931939878e+00 6.931939878e+00 -4.559622582e-01 -4.559622582e-01 -3.284183858e-01 -3.284183858e-01 1.338493408e+01 1.338493408e+01 1.86 3.207278927e+00 3.207278927e+00 5.981803757e+00 5.981803757e+00 -9.425028452e-01 -9.425028452e-01 -7.885978946e-01 -7.885978946e-01 1.113748615e+01 1.113748615e+01 1.88 2.456154006e+00 2.456154006e+00 5.204381640e+00 5.204381640e+00 -1.296632483e+00 -1.296632483e+00 -1.076384928e+00 -1.076384928e+00 9.338413395e+00 9.338413395e+00 1.90 1.720247749e+00 1.720247749e+00 4.551302942e+00 4.551302942e+00 -1.559331613e+00 -1.559331613e+00 -1.314127998e+00 -1.314127998e+00 8.135288352e+00 8.135288352e+00 1.92 1.060851385e+00 1.060851385e+00 4.059233482e+00 4.059233482e+00 -1.726135940e+00 -1.726135940e+00 -1.517091690e+00 -1.517091690e+00 7.283693281e+00 7.283693281e+00 1.94 5.501255553e-01 5.501255553e-01 3.762942007e+00 3.762942007e+00 -1.789069578e+00 -1.789069578e+00 -1.678081168e+00 -1.678081168e+00 6.564630904e+00 6.564630904e+00 1.96 -3.573554636e-02 -3.573554636e-02 3.576267102e+00 3.576267102e+00 -1.780475411e+00 -1.780475411e+00 -1.822983486e+00 -1.822983486e+00 5.923128291e+00 5.923128291e+00 1.98 -6.183148018e-01 -6.183148018e-01 3.355781459e+00 3.355781459e+00 -1.771720635e+00 -1.771720635e+00 -1.885587494e+00 -1.885587494e+00 5.257753387e+00 5.257753387e+00 2.00 -1.151333485e+00 -1.151333485e+00 3.016088134e+00 3.016088134e+00 -1.821589859e+00 -1.821589859e+00 -1.960910972e+00 -1.960910972e+00 4.514872039e+00 4.514872039e+00 2.02 -1.647829626e+00 -1.647829626e+00 2.620759290e+00 2.620759290e+00 -1.897546377e+00 -1.897546377e+00 -2.044103990e+00 -2.044103990e+00 3.633634138e+00 3.633634138e+00 2.04 -2.071348751e+00 -2.071348751e+00 2.243706543e+00 2.243706543e+00 -1.959327928e+00 -1.959327928e+00 -2.103528615e+00 -2.103528615e+00 2.809042601e+00 2.809042601e+00 2.06 -2.418107689e+00 -2.418107689e+00 1.877517638e+00 1.877517638e+00 -2.002920355e+00 -2.002920355e+00 -2.134468237e+00 -2.134468237e+00 2.129981126e+00 2.129981126e+00 2.08 -2.710417095e+00 -2.710417095e+00 1.484905322e+00 1.484905322e+00 -2.052856424e+00 -2.052856424e+00 -2.164388520e+00 -2.164388520e+00 1.610407692e+00 1.610407692e+00 2.10 -2.958246083e+00 -2.958246083e+00 1.089170844e+00 1.089170844e+00 -2.262753445e+00 -2.262753445e+00 -2.210231960e+00 -2.210231960e+00 1.269787914e+00 1.269787914e+00 2.12 -3.174624602e+00 -3.174624602e+00 7.087553272e-01 7.087553272e-01 -2.704405573e+00 -2.704405573e+00 -2.608971457e+00 -2.608971457e+00 1.053617876e+00 1.053617876e+00 2.14 -3.346958387e+00 -3.346958387e+00 3.620659346e-01 3.620659346e-01 -3.087529652e+00 -3.087529652e+00 -2.993133251e+00 -2.993133251e+00 8.975260766e-01 8.975260766e-01 2.16 -3.453727847e+00 -3.453727847e+00 -5.654130958e-02 -5.654130958e-02 -3.408222965e+00 -3.408222965e+00 -3.344388930e+00 -3.344388930e+00 7.609383327e-01 7.609383327e-01 2.18 -3.499014492e+00 -3.499014492e+00 -4.425413229e-01 -4.425413229e-01 -3.685805204e+00 -3.685805204e+00 -3.632491288e+00 -3.632491288e+00 5.818190823e-01 5.818190823e-01 2.20 -3.517179920e+00 -3.517179920e+00 -8.441187667e-01 -8.441187667e-01 -3.950207331e+00 -3.950207331e+00 -3.885201021e+00 -3.885201021e+00 3.579338705e-01 3.579338705e-01 2.22 -3.535333998e+00 -3.535333998e+00 -1.234455538e+00 -1.234455538e+00 -4.186947267e+00 -4.186947267e+00 -4.101308703e+00 -4.101308703e+00 1.327848509e-01 1.327848509e-01 2.24 -3.572620059e+00 -3.572620059e+00 -1.550620520e+00 -1.550620520e+00 -4.391288115e+00 -4.391288115e+00 -4.289399445e+00 -4.289399445e+00 -5.264981452e-02 -5.264981452e-02 2.26 -3.617415132e+00 -3.617415132e+00 -1.759519623e+00 -1.759519623e+00 -4.567830723e+00 -4.567830723e+00 -4.454227744e+00 -4.454227744e+00 -4.925908680e-01 -4.925908680e-01 2.28 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