# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Co-Ti-Mn # implementation = 2025--Sharifi-H--Co-Ti-Mn--LAMMPS--ipr1 # composition = Co2MnTi # 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 L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 nan nan 0.88 nan nan 0.90 nan nan 0.92 nan nan 0.94 nan nan 0.96 nan nan 0.98 7.507101511e+02 7.507101511e+02 1.00 6.822692056e+02 6.822692056e+02 1.02 6.183997993e+02 6.183997993e+02 1.04 5.594825932e+02 5.594825932e+02 1.06 5.054721860e+02 5.054721860e+02 1.08 4.562169963e+02 4.562169963e+02 1.10 4.114921077e+02 4.114921077e+02 1.12 3.710250930e+02 3.710250930e+02 1.14 3.345160716e+02 3.345160716e+02 1.16 3.016530189e+02 3.016530189e+02 1.18 2.721231849e+02 2.721231849e+02 1.20 2.456213806e+02 2.456213806e+02 1.22 2.218557628e+02 2.218557628e+02 1.24 2.005516458e+02 2.005516458e+02 1.26 1.814537844e+02 1.814537844e+02 1.28 1.643274860e+02 1.643274860e+02 1.30 1.489588522e+02 1.489588522e+02 1.32 1.351543829e+02 1.351543829e+02 1.34 1.227401352e+02 1.227401352e+02 1.36 1.115605873e+02 1.115605873e+02 1.38 1.014773193e+02 1.014773193e+02 1.40 9.236760433e+01 9.236760433e+01 1.42 8.412297232e+01 8.412297232e+01 1.44 7.664779660e+01 7.664779660e+01 1.46 6.985793714e+01 6.985793714e+01 1.48 6.367946236e+01 6.367946236e+01 1.50 5.804746368e+01 5.804746368e+01 1.52 5.290497102e+01 5.290497102e+01 1.54 4.820196997e+01 4.820196997e+01 1.56 4.389452023e+01 4.389452023e+01 1.58 3.994397144e+01 3.994397144e+01 1.60 3.631627010e+01 3.631627010e+01 1.62 3.298135135e+01 3.298135135e+01 1.64 2.991260811e+01 2.991260811e+01 1.66 2.708642993e+01 2.708642993e+01 1.68 2.448180449e+01 2.448180449e+01 1.70 2.207997431e+01 2.207997431e+01 1.72 1.986413592e+01 1.986413592e+01 1.74 1.781917113e+01 1.781917113e+01 1.76 1.593143389e+01 1.593143389e+01 1.78 1.418856206e+01 1.418856206e+01 1.80 1.257930444e+01 1.257930444e+01 1.82 1.109340104e+01 1.109340104e+01 1.84 9.721477476e+00 9.721477476e+00 1.86 8.454950435e+00 8.454950435e+00 1.88 7.285951041e+00 7.285951041e+00 1.90 6.207258487e+00 6.207258487e+00 1.92 5.212242189e+00 5.212242189e+00 1.94 4.294811024e+00 4.294811024e+00 1.96 3.449360014e+00 3.449360014e+00 1.98 2.670706331e+00 2.670706331e+00 2.00 1.954054941e+00 1.954054941e+00 2.02 1.294971778e+00 1.294971778e+00 2.04 6.893506409e-01 6.893506409e-01 2.06 1.333863429e-01 1.333863429e-01 2.08 -3.764486823e-01 -3.764486823e-01 2.10 -8.434258167e-01 -8.434258167e-01 2.12 -1.270579748e+00 -1.270579748e+00 2.14 -1.660712521e+00 -1.660712521e+00 2.16 -2.016405036e+00 -2.016405036e+00 2.18 -2.340057231e+00 -2.340057231e+00 2.20 -2.633902931e+00 -2.633902931e+00 2.22 -2.900022203e+00 -2.900022203e+00 2.24 -3.140352688e+00 -3.140352688e+00 2.26 -3.356699723e+00 -3.356699723e+00 2.28 -3.550745697e+00 -3.550745697e+00 2.30 -3.724058713e+00 -3.724058713e+00 2.32 -3.878100595e+00 -3.878100595e+00 2.34 -4.014234317e+00 -4.014234317e+00 2.36 -4.133730874e+00 -4.133730874e+00 2.38 -4.237775655e+00 -4.237775655e+00 2.40 -4.327474341e+00 -4.327474341e+00 2.42 -4.403858077e+00 -4.403858077e+00 2.44 -4.467870080e+00 -4.467870080e+00 2.46 -4.520364026e+00 -4.520364026e+00 2.48 -4.562139782e+00 -4.562139782e+00 2.50 -4.593974632e+00 -4.593974632e+00 2.52 -4.616730835e+00 -4.616730835e+00 2.54 -4.631242881e+00 -4.631242881e+00 2.56 -4.638270606e+00 -4.638270606e+00 2.58 -4.638505612e+00 -4.638505612e+00 2.60 -4.632577191e+00 -4.632577191e+00 2.62 -4.621057729e+00 -4.621057729e+00 2.64 -4.604467653e+00 -4.604467653e+00 2.66 -4.583279939e+00 -4.583279939e+00 2.68 -4.557924228e+00 -4.557924228e+00 2.70 -4.528790578e+00 -4.528790578e+00 2.72 -4.496232883e+00 -4.496232883e+00 2.74 -4.460571993e+00 -4.460571993e+00 2.76 -4.422098548e+00 -4.422098548e+00 2.78 -4.381075568e+00 -4.381075568e+00 2.80 -4.337740805e+00 -4.337740805e+00 2.82 -4.292308888e+00 -4.292308888e+00 2.84 -4.244973275e+00 -4.244973275e+00 2.86 -4.195908034e+00 -4.195908034e+00 2.88 -4.145269471e+00 -4.145269471e+00 2.90 -4.093197610e+00 -4.093197610e+00 2.92 -4.039817561e+00 -4.039817561e+00 2.94 -3.985240774e+00 -3.985240774e+00 2.96 -3.929566197e+00 -3.929566197e+00 2.98 -3.872881361e+00 -3.872881361e+00 3.00 -3.815263397e+00 -3.815263397e+00 3.02 -3.756779999e+00 -3.756779999e+00 3.04 -3.697490362e+00 -3.697490362e+00 3.06 -3.637446080e+00 -3.637446080e+00 3.08 -3.576692048e+00 -3.576692048e+00 3.10 -3.515267360e+00 -3.515267360e+00 3.12 -3.453206223e+00 -3.453206223e+00 3.14 -3.390538893e+00 -3.390538893e+00 3.16 -3.327292647e+00 -3.327292647e+00 3.18 -3.263492790e+00 -3.263492790e+00 3.20 -3.199163709e+00 -3.199163709e+00 3.22 -3.134329963e+00 -3.134329963e+00 3.24 -3.069017430e+00 -3.069017430e+00 3.26 -3.003254480e+00 -3.003254480e+00 3.28 -2.937073201e+00 -2.937073201e+00 3.30 -2.870510654e+00 -2.870510654e+00 3.32 -2.803610153e+00 -2.803610153e+00 3.34 -2.736422573e+00 -2.736422573e+00 3.36 -2.669007652e+00 -2.669007652e+00 3.38 -2.601435263e+00 -2.601435263e+00 3.40 -2.533786607e+00 -2.533786607e+00 3.42 -2.466155243e+00 -2.466155243e+00 3.44 -2.398647863e+00 -2.398647863e+00 3.46 -2.331384692e+00 -2.331384692e+00 3.48 -2.264499363e+00 -2.264499363e+00 3.50 -2.198138158e+00 -2.198138158e+00 3.52 -2.132458481e+00 -2.132458481e+00 3.54 -2.067626506e+00 -2.067626506e+00 3.56 -2.003813991e+00 -2.003813991e+00 3.58 -1.941194315e+00 -1.941194315e+00 3.60 -1.879937897e+00 -1.879937897e+00 3.62 -1.820207202e+00 -1.820207202e+00 3.64 -1.762151641e+00 -1.762151641e+00 3.66 -1.705902671e+00 -1.705902671e+00 3.68 -1.651569429e+00 -1.651569429e+00 3.70 -1.599235210e+00 -1.599235210e+00 3.72 -1.548955030e+00 -1.548955030e+00 3.74 -1.500754440e+00 -1.500754440e+00 3.76 -1.454629650e+00 -1.454629650e+00 3.78 -1.410548932e+00 -1.410548932e+00 3.80 -1.368455166e+00 -1.368455166e+00 3.82 -1.328269323e+00 -1.328269323e+00 3.84 -1.289894624e+00 -1.289894624e+00 3.86 -1.253221095e+00 -1.253221095e+00 3.88 -1.218130225e+00 -1.218130225e+00 3.90 -1.184499474e+00 -1.184499474e+00 3.92 -1.152206396e+00 -1.152206396e+00 3.94 -1.121132221e+00 -1.121132221e+00 3.96 -1.091164763e+00 -1.091164763e+00 3.98 -1.062200614e+00 -1.062200614e+00 4.00 -1.034146601e+00 -1.034146601e+00 4.02 -1.006920555e+00 -1.006920555e+00 4.04 -9.804514742e-01 -9.804514742e-01 4.06 -9.546791671e-01 -9.546791671e-01 4.08 -9.295535067e-01 -9.295535067e-01 4.10 -9.050334084e-01 -9.050334084e-01 4.12 -8.810856470e-01 -8.810856470e-01 4.14 -8.576836157e-01 -8.576836157e-01 4.16 -8.348061097e-01 -8.348061097e-01 4.18 -8.124361979e-01 -8.124361979e-01 4.20 -7.905602230e-01 -7.905602230e-01 4.22 -7.691669532e-01 -7.691669532e-01 4.24 -7.482468897e-01 -7.482468897e-01 4.26 -7.277076540e-01 -7.277076540e-01 4.28 -7.058751517e-01 -7.058751517e-01 4.30 -6.782544289e-01 -6.782544289e-01 4.32 -6.433353421e-01 -6.433353421e-01 4.34 -6.207308161e-01 -6.207308161e-01 4.36 -6.036177772e-01 -6.036177772e-01 4.38 -5.868801237e-01 -5.868801237e-01 4.40 -5.705126858e-01 -5.705126858e-01 4.42 -5.545101674e-01 -5.545101674e-01 4.44 -5.388671520e-01 -5.388671520e-01 4.46 -5.235781122e-01 -5.235781122e-01 4.48 -5.086374211e-01 -5.086374211e-01 4.50 -4.940393666e-01 -4.940393666e-01 4.52 -4.797781674e-01 -4.797781674e-01 4.54 -4.658479899e-01 -4.658479899e-01 4.56 -4.522429670e-01 -4.522429670e-01 4.58 -4.389572166e-01 -4.389572166e-01 4.60 -4.259848599e-01 -4.259848599e-01 4.62 -4.133200396e-01 -4.133200396e-01 4.64 -4.009569366e-01 -4.009569366e-01 4.66 -3.888897851e-01 -3.888897851e-01 4.68 -3.771128859e-01 -3.771128859e-01 4.70 -3.656206177e-01 -3.656206177e-01 4.72 -3.544074459e-01 -3.544074459e-01 4.74 -3.434679294e-01 -3.434679294e-01 4.76 -3.327967250e-01 -3.327967250e-01 4.78 -3.223885899e-01 -3.223885899e-01 4.80 -3.122383819e-01 -3.122383819e-01 4.82 -3.023410584e-01 -3.023410584e-01 4.84 -2.926916739e-01 -2.926916739e-01 4.86 -2.832853765e-01 -2.832853765e-01 4.88 -2.741174036e-01 -2.741174036e-01 4.90 -2.651830768e-01 -2.651830768e-01 4.92 -2.557873189e-01 -2.557873189e-01 4.94 -2.374068243e-01 -2.374068243e-01 4.96 -1.897025331e-01 -1.897025331e-01 4.98 -9.448932855e-02 -9.448932855e-02 5.00 -1.442385851e-22 -1.455152711e-22 5.02 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 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