# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cr-Ni-Co # implementation = 2025--Sharifi-H--Cr-Ni-Co--LAMMPS--ipr1 # composition = CoCr # 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 2025-07-01 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 1.867674527e+02 1.867674527e+02 nan nan 0.80 nan nan nan nan 1.744244638e+02 1.744244638e+02 nan nan 0.82 nan nan nan nan 1.633423361e+02 1.633423361e+02 nan nan 0.84 nan nan nan nan 1.530863545e+02 1.530863545e+02 nan nan 0.86 nan nan nan nan 1.432912512e+02 1.432912512e+02 nan nan 0.88 nan nan nan nan 1.337642063e+02 1.337642063e+02 nan nan 0.90 2.082658466e+02 2.082658466e+02 nan nan 1.244246833e+02 1.244246833e+02 nan nan 0.92 1.935370248e+02 1.935370248e+02 nan nan 1.152614809e+02 1.152614809e+02 nan nan 0.94 1.791616334e+02 1.791616334e+02 nan nan 1.063028171e+02 1.063028171e+02 nan nan 0.96 1.652084065e+02 1.652084065e+02 nan nan 9.759600837e+01 9.759600837e+01 nan nan 0.98 1.517547847e+02 1.517547847e+02 3.497161122e+02 3.497161122e+02 8.919410384e+01 8.919410384e+01 nan nan 1.00 1.388743621e+02 1.388743621e+02 3.184175984e+02 3.184175984e+02 8.114752024e+01 8.114752024e+01 3.338941812e+02 3.338941812e+02 1.02 1.266296251e+02 1.266296251e+02 2.890425000e+02 2.890425000e+02 7.349920407e+01 7.349920407e+01 3.074246556e+02 3.074246556e+02 1.04 1.150683475e+02 1.150683475e+02 2.616950771e+02 2.616950771e+02 6.628223169e+01 6.628223169e+01 2.819871890e+02 2.819871890e+02 1.06 1.042224449e+02 1.042224449e+02 2.364084172e+02 2.364084172e+02 5.951904862e+01 5.951904862e+01 2.577256109e+02 2.577256109e+02 1.08 9.410840653e+01 9.410840653e+01 2.131621858e+02 2.131621858e+02 5.322176004e+01 5.322176004e+01 2.348281356e+02 2.348281356e+02 1.10 8.472868578e+01 8.472868578e+01 1.918969634e+02 1.918969634e+02 4.739306077e+01 4.739306077e+01 2.134040253e+02 2.134040253e+02 1.12 7.607360344e+01 7.607360344e+01 1.725257374e+02 1.725257374e+02 4.202750649e+01 4.202750649e+01 1.935014323e+02 1.935014323e+02 1.14 6.812345877e+01 6.812345877e+01 1.549430335e+02 1.549430335e+02 3.711292364e+01 3.711292364e+01 1.751224323e+02 1.751224323e+02 1.16 6.085065157e+01 6.085065157e+01 1.390321020e+02 1.390321020e+02 3.263182646e+01 3.263182646e+01 1.582351730e+02 1.582351730e+02 1.18 5.422168119e+01 5.422168119e+01 1.246704943e+02 1.246704943e+02 2.856275189e+01 2.856275189e+01 1.427836058e+02 1.427836058e+02 1.20 4.819895094e+01 4.819895094e+01 1.117343245e+02 1.117343245e+02 2.488146463e+01 2.488146463e+01 1.286952150e+02 1.286952150e+02 1.22 4.274234002e+01 4.274234002e+01 1.001014586e+02 1.001014586e+02 2.156200704e+01 2.156200704e+01 1.158870853e+02 1.158870853e+02 1.24 3.781052944e+01 3.781052944e+01 8.965383576e+01 8.965383576e+01 1.857758512e+01 1.857758512e+01 1.042706003e+02 1.042706003e+02 1.26 3.336208920e+01 3.336208920e+01 8.027909191e+01 8.027909191e+01 1.590129501e+01 1.590129501e+01 9.375502697e+01 9.375502697e+01 1.28 2.935634127e+01 2.935634127e+01 7.187163138e+01 7.187163138e+01 1.350670009e+01 1.350670009e+01 8.425019383e+01 8.425019383e+01 1.30 2.575402106e+01 2.575402106e+01 6.433326224e+01 6.433326224e+01 1.136827362e+01 1.136827362e+01 7.566844007e+01 7.566844007e+01 1.32 2.251776239e+01 2.251776239e+01 5.757349476e+01 5.757349476e+01 9.461723611e+00 9.461723611e+00 6.792598195e+01 6.792598195e+01 1.34 1.961243125e+01 1.961243125e+01 5.150958300e+01 5.150958300e+01 7.764216838e+00 7.764216838e+00 6.094381931e+01 6.094381931e+01 1.36 1.700533409e+01 1.700533409e+01 4.606637588e+01 4.606637588e+01 6.254519107e+00 6.254519107e+00 5.464828381e+01 5.464828381e+01 1.38 1.466632274e+01 1.466632274e+01 4.117602983e+01 4.117602983e+01 4.913066589e+00 4.913066589e+00 4.897130784e+01 4.897130784e+01 1.40 1.256781794e+01 1.256781794e+01 3.677762678e+01 3.677762678e+01 3.721982763e+00 3.721982763e+00 4.385048783e+01 4.385048783e+01 1.42 1.068476951e+01 1.068476951e+01 3.281673109e+01 3.281673109e+01 2.665053113e+00 2.665053113e+00 3.922899856e+01 3.922899856e+01 1.44 8.994568702e+00 8.994568702e+00 2.924491145e+01 2.924491145e+01 1.727667861e+00 1.727667861e+00 3.505539315e+01 3.505539315e+01 1.46 7.476927009e+00 7.476927009e+00 2.601924829e+01 2.601924829e+01 8.967422917e-01 8.967422917e-01 3.128332822e+01 3.128332822e+01 1.48 6.113731918e+00 6.113731918e+00 2.310184218e+01 2.310184218e+01 1.606216405e-01 1.606216405e-01 2.787124054e+01 2.787124054e+01 1.50 4.888888681e+00 4.888888681e+00 2.045933492e+01 2.045933492e+01 -4.910233765e-01 -4.910233765e-01 2.478199673e+01 2.478199673e+01 1.52 3.788155874e+00 3.788155874e+00 1.806245163e+01 1.806245163e+01 -1.067305234e+00 -1.067305234e+00 2.198253257e+01 2.198253257e+01 1.54 2.798979521e+00 2.798979521e+00 1.588556849e+01 1.588556849e+01 -1.576229261e+00 -1.576229261e+00 1.944349280e+01 1.944349280e+01 1.56 1.910330511e+00 1.910330511e+00 1.390630977e+01 1.390630977e+01 -2.024801159e+00 -2.024801159e+00 1.713888060e+01 1.713888060e+01 1.58 1.112548360e+00 1.112548360e+00 1.210517637e+01 1.210517637e+01 -2.419130337e+00 -2.419130337e+00 1.504572400e+01 1.504572400e+01 1.60 3.971929507e-01 3.971929507e-01 1.046520574e+01 1.046520574e+01 -2.764527951e+00 -2.764527951e+00 1.314376388e+01 1.314376388e+01 1.62 -2.431145401e-01 -2.431145401e-01 8.971635423e+00 8.971635423e+00 -3.065612208e+00 -3.065612208e+00 1.141512911e+01 1.141512911e+01 1.64 -8.149746405e-01 -8.149746405e-01 7.611417405e+00 7.611417405e+00 -3.326496316e+00 -3.326496316e+00 9.843865213e+00 9.843865213e+00 1.66 -1.324411726e+00 -1.324411726e+00 6.372854433e+00 6.372854433e+00 -3.550922558e+00 -3.550922558e+00 8.415578261e+00 8.415578261e+00 1.68 -1.776933163e+00 -1.776933163e+00 5.245440248e+00 5.245440248e+00 -3.742301074e+00 -3.742301074e+00 7.117271199e+00 7.117271199e+00 1.70 -2.177574813e+00 -2.177574813e+00 4.219728595e+00 4.219728595e+00 -3.903739579e+00 -3.903739579e+00 5.937206211e+00 5.937206211e+00 1.72 -2.530942385e+00 -2.530942385e+00 3.287217163e+00 3.287217163e+00 -4.038070341e+00 -4.038070341e+00 4.864780346e+00 4.864780346e+00 1.74 -2.841248944e+00 -2.841248944e+00 2.440244867e+00 2.440244867e+00 -4.147874621e+00 -4.147874621e+00 3.890413257e+00 3.890413257e+00 1.76 -3.112349067e+00 -3.112349067e+00 1.671899686e+00 1.671899686e+00 -4.235504916e+00 -4.235504916e+00 3.005446199e+00 3.005446199e+00 1.78 -3.347769887e+00 -3.347769887e+00 9.759050075e-01 9.759050075e-01 -4.303105135e+00 -4.303105135e+00 2.202051055e+00 2.202051055e+00 1.80 -3.550739326e+00 -3.550739326e+00 3.464916846e-01 3.464916846e-01 -4.352628939e+00 -4.352628939e+00 1.473148441e+00 1.473148441e+00 1.82 -3.724211824e+00 -3.724211824e+00 -2.216583518e-01 -2.216583518e-01 -4.385856428e+00 -4.385856428e+00 8.123332366e-01 8.123332366e-01 1.84 -3.870891760e+00 -3.870891760e+00 -7.334485758e-01 -7.334485758e-01 -4.404409311e+00 -4.404409311e+00 2.138046196e-01 2.138046196e-01 1.86 -3.993254788e+00 -3.993254788e+00 -1.193401194e+00 -1.193401194e+00 -4.409764704e+00 -4.409764704e+00 -3.276894971e-01 -3.276894971e-01 1.88 -4.093567301e+00 -4.093567301e+00 -1.605687662e+00 -1.605687662e+00 -4.403267704e+00 -4.403267704e+00 -8.169040923e-01 -8.169040923e-01 1.90 -4.173904171e+00 -4.173904171e+00 -1.974156335e+00 -1.974156335e+00 -4.386142823e+00 -4.386142823e+00 -1.258145548e+00 -1.258145548e+00 1.92 -4.236164933e+00 -4.236164933e+00 -2.302358119e+00 -2.302358119e+00 -4.359504410e+00 -4.359504410e+00 -1.655315328e+00 -1.655315328e+00 1.94 -4.282088571e+00 -4.282088571e+00 -2.593570308e+00 -2.593570308e+00 -4.324366150e+00 -4.324366150e+00 -2.011949305e+00 -2.011949305e+00 1.96 -4.313266999e+00 -4.313266999e+00 -2.850818098e+00 -2.850818098e+00 -4.281649709e+00 -4.281649709e+00 -2.331254315e+00 -2.331254315e+00 1.98 -4.331157393e+00 -4.331157393e+00 -3.076894319e+00 -3.076894319e+00 -4.232192625e+00 -4.232192625e+00 -2.616160137e+00 -2.616160137e+00 2.00 -4.337093350e+00 -4.337093350e+00 -3.274377419e+00 -3.274377419e+00 -4.176755435e+00 -4.176755435e+00 -2.869372532e+00 -2.869372532e+00 2.02 -4.332371213e+00 -4.332371213e+00 -3.445749462e+00 -3.445749462e+00 -4.116078917e+00 -4.116078917e+00 -3.093492423e+00 -3.093492423e+00 2.04 -4.318481779e+00 -4.318481779e+00 -3.593707813e+00 -3.593707813e+00 -4.051038270e+00 -4.051038270e+00 -3.291316594e+00 -3.291316594e+00 2.06 -4.296816009e+00 -4.296816009e+00 -3.720775321e+00 -3.720775321e+00 -3.982446636e+00 -3.982446636e+00 -3.465463387e+00 -3.465463387e+00 2.08 -4.268583667e+00 -4.268583667e+00 -3.829194246e+00 -3.829194246e+00 -3.911000588e+00 -3.911000588e+00 -3.618271328e+00 -3.618271328e+00 2.10 -4.234834900e+00 -4.234834900e+00 -3.920957313e+00 -3.920957313e+00 -3.837294254e+00 -3.837294254e+00 -3.751828856e+00 -3.751828856e+00 2.12 -4.196479339e+00 -4.196479339e+00 -3.997835312e+00 -3.997835312e+00 -3.761831804e+00 -3.761831804e+00 -3.867998196e+00 -3.867998196e+00 2.14 -4.154303093e+00 -4.154303093e+00 -4.061401766e+00 -4.061401766e+00 -3.685038534e+00 -3.685038534e+00 -3.968443427e+00 -3.968443427e+00 2.16 -4.108983850e+00 -4.108983850e+00 -4.113054958e+00 -4.113054958e+00 -3.607270715e+00 -3.607270715e+00 -4.054653747e+00 -4.054653747e+00 2.18 -4.061104270e+00 -4.061104270e+00 -4.154037466e+00 -4.154037466e+00 -3.528824313e+00 -3.528824313e+00 -4.127962654e+00 -4.127962654e+00 2.20 -4.011163877e+00 -4.011163877e+00 -4.185452602e+00 -4.185452602e+00 -3.449942730e+00 -3.449942730e+00 -4.189565065e+00 -4.189565065e+00 2.22 -3.959589585e+00 -3.959589585e+00 -4.208280824e+00 -4.208280824e+00 -3.370823664e+00 -3.370823664e+00 -4.240532597e+00 -4.240532597e+00 2.24 -3.906745025e+00 -3.906745025e+00 -4.223394436e+00 -4.223394436e+00 -3.291625200e+00 -3.291625200e+00 -4.281827196e+00 -4.281827196e+00 2.26 -3.852938782e+00 -3.852938782e+00 -4.231569929e+00 -4.231569929e+00 -3.212471224e+00 -3.212471224e+00 -4.314313290e+00 -4.314313290e+00 2.28 -3.798431680e+00 -3.798431680e+00 -4.233498949e+00 -4.233498949e+00 -3.133456248e+00 -3.133456248e+00 -4.338768619e+00 -4.338768619e+00 2.30 -3.743443198e+00 -3.743443198e+00 -4.229798052e+00 -4.229798052e+00 -3.054649735e+00 -3.054649735e+00 -4.355893876e+00 -4.355893876e+00 2.32 -3.688157126e+00 -3.688157126e+00 -4.221017377e+00 -4.221017377e+00 -2.976100013e+00 -2.976100013e+00 -4.366321292e+00 -4.366321292e+00 2.34 -3.632726537e+00 -3.632726537e+00 -4.207648336e+00 -4.207648336e+00 -2.897837837e+00 -2.897837837e+00 -4.370622273e+00 -4.370622273e+00 2.36 -3.577278156e+00 -3.577278156e+00 -4.190130445e+00 -4.190130445e+00 -2.819879699e+00 -2.819879699e+00 -4.369314186e+00 -4.369314186e+00 2.38 -3.521916186e+00 -3.521916186e+00 -4.168857379e+00 -4.168857379e+00 -2.742230955e+00 -2.742230955e+00 -4.362866391e+00 -4.362866391e+00 2.40 -3.466725657e+00 -3.466725657e+00 -4.144182330e+00 -4.144182330e+00 -2.664888850e+00 -2.664888850e+00 -4.351705591e+00 -4.351705591e+00 2.42 -3.411775349e+00 -3.411775349e+00 -4.116422756e+00 -4.116422756e+00 -2.587845514e+00 -2.587845514e+00 -4.336221032e+00 -4.336221032e+00 2.44 -3.357120341e+00 -3.357120341e+00 -4.085864571e+00 -4.085864571e+00 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