# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Nitol-M-S-Echeverria-M-J-Dang-K-et-al--V-Nb-Ta-Ti-Zr # implementation = 2024--Nitol-M-S--V-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = TaTi # 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 2024-03-01 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 nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan 0.84 nan nan nan nan nan nan nan nan 0.86 nan nan nan nan nan nan nan nan 0.88 nan nan nan nan 1.356587015e+02 1.356587015e+02 nan nan 0.90 nan nan nan nan 1.271442546e+02 1.271442546e+02 nan nan 0.92 nan nan nan nan 1.191308247e+02 1.191308247e+02 nan nan 0.94 nan nan nan nan 1.115889647e+02 1.115889647e+02 nan nan 0.96 nan nan nan nan 1.044909642e+02 1.044909642e+02 nan nan 0.98 nan nan nan nan 9.781074739e+01 9.781074739e+01 nan nan 1.00 nan nan nan nan 9.152377755e+01 9.152377755e+01 nan nan 1.02 nan nan nan nan 8.560696658e+01 8.560696658e+01 nan nan 1.04 1.908383681e+02 1.908383681e+02 nan nan 8.003858999e+01 8.003858999e+01 nan nan 1.06 1.797838398e+02 1.797838398e+02 nan nan 7.479820668e+01 7.479820668e+01 nan nan 1.08 1.693123039e+02 1.693123039e+02 nan nan 6.986658340e+01 6.986658340e+01 nan nan 1.10 1.593940108e+02 1.593940108e+02 nan nan 6.522562366e+01 6.522562366e+01 nan nan 1.12 1.500007081e+02 1.500007081e+02 1.885349448e+02 1.885349448e+02 6.085830062e+01 6.085830062e+01 nan nan 1.14 1.411055662e+02 1.411055662e+02 1.790180400e+02 1.790180400e+02 5.674859400e+01 5.674859400e+01 1.856568318e+02 1.856568318e+02 1.16 1.326831071e+02 1.326831071e+02 1.699259374e+02 1.699259374e+02 5.288143065e+01 5.288143065e+01 1.765434597e+02 1.765434597e+02 1.18 1.247091370e+02 1.247091370e+02 1.612406483e+02 1.612406483e+02 4.924262855e+01 4.924262855e+01 1.678243050e+02 1.678243050e+02 1.20 1.171606822e+02 1.171606822e+02 1.529449321e+02 1.529449321e+02 4.581884407e+01 4.581884407e+01 1.594832568e+02 1.594832568e+02 1.22 1.100159282e+02 1.100159282e+02 1.450222662e+02 1.450222662e+02 4.259752241e+01 4.259752241e+01 1.515048482e+02 1.515048482e+02 1.24 1.032541617e+02 1.032541617e+02 1.374568149e+02 1.374568149e+02 3.956685083e+01 3.956685083e+01 1.438742305e+02 1.438742305e+02 1.26 9.685571548e+01 9.685571548e+01 1.302334013e+02 1.302334013e+02 3.671571466e+01 3.671571466e+01 1.365771489e+02 1.365771489e+02 1.28 9.080191601e+01 9.080191601e+01 1.233374798e+02 1.233374798e+02 3.403365595e+01 3.403365595e+01 1.295999183e+02 1.295999183e+02 1.30 8.507503391e+01 8.507503391e+01 1.167551093e+02 1.167551093e+02 3.151083447e+01 3.151083447e+01 1.229294009e+02 1.229294009e+02 1.32 7.965823644e+01 7.965823644e+01 1.104729286e+02 1.104729286e+02 2.913799105e+01 2.913799105e+01 1.165529842e+02 1.165529842e+02 1.34 7.453554266e+01 7.453554266e+01 1.044781316e+02 1.044781316e+02 2.690641308e+01 2.690641308e+01 1.104585598e+02 1.104585598e+02 1.36 6.969178068e+01 6.969178068e+01 9.875844495e+01 9.875844495e+01 2.480790201e+01 2.480790201e+01 1.046345039e+02 1.046345039e+02 1.38 6.511254710e+01 6.511254710e+01 9.330210522e+01 9.330210522e+01 2.283474282e+01 2.283474282e+01 9.906965748e+01 9.906965748e+01 1.40 6.078416841e+01 6.078416841e+01 8.809783813e+01 8.809783813e+01 2.097967530e+01 2.097967530e+01 9.375330796e+01 9.375330796e+01 1.42 5.669366435e+01 5.669366435e+01 8.313483810e+01 8.313483810e+01 1.923586692e+01 1.923586692e+01 8.867517149e+01 8.867517149e+01 1.44 5.282871310e+01 5.282871310e+01 7.840274885e+01 7.840274885e+01 1.759688749e+01 1.759688749e+01 8.382537587e+01 8.382537587e+01 1.46 4.917761815e+01 4.917761815e+01 7.389164477e+01 7.389164477e+01 1.605668515e+01 1.605668515e+01 7.919444416e+01 7.919444416e+01 1.48 4.572927690e+01 4.572927690e+01 6.959201310e+01 6.959201310e+01 1.460956390e+01 1.460956390e+01 7.477327900e+01 7.477327900e+01 1.50 4.247315075e+01 4.247315075e+01 6.549473682e+01 6.549473682e+01 1.325016240e+01 1.325016240e+01 7.055314757e+01 7.055314757e+01 1.52 3.939923671e+01 3.939923671e+01 6.159107832e+01 6.159107832e+01 1.197343410e+01 1.197343410e+01 6.652566705e+01 6.652566705e+01 1.54 3.649804049e+01 3.649804049e+01 5.787266369e+01 5.787266369e+01 1.077462847e+01 1.077462847e+01 6.268279080e+01 6.268279080e+01 1.56 3.376055080e+01 3.376055080e+01 5.433146772e+01 5.433146772e+01 9.649273399e+00 9.649273399e+00 5.901679500e+01 5.901679500e+01 1.58 3.117821506e+01 3.117821506e+01 5.095979948e+01 5.095979948e+01 8.593158659e+00 8.593158659e+00 5.552026586e+01 5.552026586e+01 1.60 2.874291629e+01 2.874291629e+01 4.775028857e+01 4.775028857e+01 7.602320318e+00 7.602320318e+00 5.218608734e+01 5.218608734e+01 1.62 2.644695109e+01 2.644695109e+01 4.469587185e+01 4.469587185e+01 6.673026106e+00 6.673026106e+00 4.900742934e+01 4.900742934e+01 1.64 2.428300881e+01 2.428300881e+01 4.178978083e+01 4.178978083e+01 5.801761650e+00 5.801761650e+00 4.597773638e+01 4.597773638e+01 1.66 2.224415172e+01 2.224415172e+01 3.902552947e+01 3.902552947e+01 4.985217544e+00 4.985217544e+00 4.309071674e+01 4.309071674e+01 1.68 2.032379620e+01 2.032379620e+01 3.639690263e+01 3.639690263e+01 4.220277180e+00 4.220277180e+00 4.034033202e+01 4.034033202e+01 1.70 1.851569482e+01 1.851569482e+01 3.389794483e+01 3.389794483e+01 3.504005321e+00 3.504005321e+00 3.772078709e+01 3.772078709e+01 1.72 1.681391938e+01 1.681391938e+01 3.152294961e+01 3.152294961e+01 2.833637352e+00 2.833637352e+00 3.522652049e+01 3.522652049e+01 1.74 1.521284476e+01 1.521284476e+01 2.926644931e+01 2.926644931e+01 2.206569184e+00 2.206569184e+00 3.285219517e+01 3.285219517e+01 1.76 1.370713361e+01 1.370713361e+01 2.712320520e+01 2.712320520e+01 1.620347761e+00 1.620347761e+00 3.059268963e+01 3.059268963e+01 1.78 1.229172178e+01 1.229172178e+01 2.508819808e+01 2.508819808e+01 1.072662142e+00 1.072662142e+00 2.844308938e+01 2.844308938e+01 1.80 1.096180449e+01 1.096180449e+01 2.315661927e+01 2.315661927e+01 5.613351134e-01 5.613351134e-01 2.639867875e+01 2.639867875e+01 1.82 9.712823249e+00 9.712823249e+00 2.132386196e+01 2.132386196e+01 8.431531724e-02 8.431531724e-02 2.445493305e+01 2.445493305e+01 1.84 8.540453310e+00 8.540453310e+00 1.958551288e+01 1.958551288e+01 -3.603301534e-01 -3.603301534e-01 2.260751099e+01 2.260751099e+01 1.86 7.440591890e+00 7.440591890e+00 1.793734440e+01 1.793734440e+01 -7.744227084e-01 -7.744227084e-01 2.085224743e+01 2.085224743e+01 1.88 6.409346897e+00 6.409346897e+00 1.637530686e+01 1.637530686e+01 -1.159678795e+00 -1.159678795e+00 1.918514643e+01 1.918514643e+01 1.90 5.443026258e+00 5.443026258e+00 1.489552126e+01 1.489552126e+01 -1.517716038e+00 -1.517716038e+00 1.760237456e+01 1.760237456e+01 1.92 4.538127776e+00 4.538127776e+00 1.349427228e+01 1.349427228e+01 -1.850059008e+00 -1.850059008e+00 1.610025444e+01 1.610025444e+01 1.94 3.691329500e+00 3.691329500e+00 1.216800153e+01 1.216800153e+01 -2.158144639e+00 -2.158144639e+00 1.467525859e+01 1.467525859e+01 1.96 2.899480581e+00 2.899480581e+00 1.091330109e+01 1.091330109e+01 -2.443327323e+00 -2.443327323e+00 1.332400350e+01 1.332400350e+01 1.98 2.159592586e+00 2.159592586e+00 9.726907378e+00 9.726907378e+00 -2.706883689e+00 -2.706883689e+00 1.204324392e+01 1.204324392e+01 2.00 1.468831256e+00 1.468831256e+00 8.605695152e+00 8.605695152e+00 -2.950017103e+00 -2.950017103e+00 1.082986739e+01 1.082986739e+01 2.02 8.245086741e-01 8.245086741e-01 7.546671869e+00 7.546671869e+00 -3.173861885e+00 -3.173861885e+00 9.680888993e+00 9.680888993e+00 2.04 2.240758308e-01 2.240758308e-01 6.546972215e+00 6.546972215e+00 -3.379487282e+00 -3.379487282e+00 8.593446279e+00 8.593446279e+00 2.06 -3.348844330e-01 -3.348844330e-01 5.603852869e+00 5.603852869e+00 -3.567901193e+00 -3.567901193e+00 7.564794435e+00 7.564794435e+00 2.08 -8.546641284e-01 -8.546641284e-01 4.714687494e+00 4.714687494e+00 -3.740053678e+00 -3.740053678e+00 6.592301609e+00 6.592301609e+00 2.10 -1.337436483e+00 -1.337436483e+00 3.876961913e+00 3.876961913e+00 -3.896840253e+00 -3.896840253e+00 5.673444437e+00 5.673444437e+00 2.12 -1.785261984e+00 -1.785261984e+00 3.088269502e+00 3.088269502e+00 -4.039104989e+00 -4.039104989e+00 4.805803734e+00 4.805803734e+00 2.14 -2.200094110e+00 -2.200094110e+00 2.346306752e+00 2.346306752e+00 -4.167643431e+00 -4.167643431e+00 3.987060365e+00 3.987060365e+00 2.16 -2.583784782e+00 -2.583784782e+00 1.648869029e+00 1.648869029e+00 -4.283205348e+00 -4.283205348e+00 3.214991265e+00 3.214991265e+00 2.18 -2.938089533e+00 -2.938089533e+00 9.938464924e-01 9.938464923e-01 -4.386497316e+00 -4.386497316e+00 2.487465627e+00 2.487465627e+00 2.20 -3.264672415e+00 -3.264672415e+00 3.792201898e-01 3.792201898e-01 -4.478185169e+00 -4.478185169e+00 1.802441230e+00 1.802441230e+00 2.22 -3.565110662e+00 -3.565110662e+00 -1.969416957e-01 -1.969416957e-01 -4.558896302e+00 -4.558896302e+00 1.157960922e+00 1.157960922e+00 2.24 -3.840899112e+00 -3.840899112e+00 -7.364874391e-01 -7.364874391e-01 -4.629221856e+00 -4.629221856e+00 5.521492258e-01 5.521492258e-01 2.26 -4.093454412e+00 -4.093454412e+00 -1.241185229e+00 -1.241185229e+00 -4.689718792e+00 -4.689718792e+00 -1.679090872e-02 -1.679090872e-02 2.28 -4.324119001e+00 -4.324119001e+00 -1.712726475e+00 -1.712726475e+00 -4.740911860e+00 -4.740911860e+00 -5.505812321e-01 -5.505812321e-01 2.30 -4.534164898e+00 -4.534164898e+00 -2.152728986e+00 -2.152728986e+00 -4.783295474e+00 -4.783295474e+00 -1.050871200e+00 -1.050871200e+00 2.32 -4.724797296e+00 -4.724797296e+00 -2.562740012e+00 -2.562740012e+00 -4.817335517e+00 -4.817335517e+00 -1.519240857e+00 -1.519240857e+00 2.34 -4.897157975e+00 -4.897157975e+00 -2.944239176e+00 -2.944239176e+00 -4.843471064e+00 -4.843471064e+00 -1.957203612e+00 -1.957203612e+00 2.36 -5.052328535e+00 -5.052328535e+00 -3.298641270e+00 -3.298641270e+00 -4.862116053e+00 -4.862116053e+00 -2.366208903e+00 -2.366208903e+00 2.38 -5.191333479e+00 -5.191333479e+00 -3.627298950e+00 -3.627298950e+00 -4.873660915e+00 -4.873660915e+00 -2.747644755e+00 -2.747644755e+00 2.40 -5.315143126e+00 -5.315143126e+00 -3.931505314e+00 -3.931505314e+00 -4.878474150e+00 -4.878474150e+00 -3.102840242e+00 -3.102840242e+00 2.42 -5.424676383e+00 -5.424676383e+00 -4.212496382e+00 -4.212496382e+00 -4.876903897e+00 -4.876903897e+00 -3.433067848e+00 -3.433067848e+00 2.44 -5.520803374e+00 -5.520803374e+00 -4.471453467e+00 -4.471453467e+00 -4.869279480e+00 -4.869279480e+00 -3.739545746e+00 -3.739545746e+00 2.46 -5.604347940e+00 -5.604347940e+00 -4.709505458e+00 -4.709505458e+00 -4.855912944e+00 -4.855912944e+00 -4.023439970e+00 -4.023439970e+00 2.48 -5.676090006e+00 -5.676090006e+00 -4.927731004e+00 -4.927731004e+00 -4.837100613e+00 -4.837100613e+00 -4.285866521e+00 -4.285866521e+00 2.50 -5.736767831e+00 -5.736767831e+00 -5.127160613e+00 -5.127160613e+00 -4.813124648e+00 -4.813124648e+00 -4.527893377e+00 -4.527893377e+00 2.52 -5.787080144e+00 -5.787080144e+00 -5.308778664e+00 -5.308778664e+00 -4.784254630e+00 -4.784254630e+00 -4.750542431e+00 -4.750542431e+00 2.54 -5.827688172e+00 -5.827688172e+00 -5.473525336e+00 -5.473525336e+00 -4.750749175e+00 -4.750749175e+00 -4.954791349e+00 -4.954791349e+00 2.56 -5.859217564e+00 -5.859217564e+00 -5.622298464e+00 -5.622298464e+00 -4.712856883e+00 -4.712856883e+00 -5.141575363e+00 -5.141575363e+00 2.58 -5.882260216e+00 -5.882260216e+00 -5.755955313e+00 -5.755955313e+00 -4.670492084e+00 -4.670492084e+00 -5.311788981e+00 -5.311788981e+00 2.60 -5.897376006e+00 -5.897376006e+00 -5.875314282e+00 -5.875314282e+00 -4.623457704e+00 -4.623457704e+00 -5.466287644e+00 -5.466287644e+00 2.62 -5.905094440e+00 -5.905094440e+00 -5.981156543e+00 -5.981156543e+00 -4.573928254e+00 -4.573928254e+00 -5.605889306e+00 -5.605889306e+00 2.64 -5.905916217e+00 -5.905916217e+00 -6.074227605e+00 -6.074227605e+00 -4.520944502e+00 -4.520944502e+00 -5.731375961e+00 -5.731375961e+00 2.66 -5.900314705e+00 -5.900314705e+00 -6.155238823e+00 -6.155238823e+00 -4.464734549e+00 -4.464734549e+00 -5.843495104e+00 -5.843495104e+00 2.68 -5.888737355e+00 -5.888737355e+00 -6.224868839e+00 -6.224868839e+00 -4.405527116e+00 -4.405527116e+00 -5.942961141e+00 -5.942961141e+00 2.70 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