# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Fe-Ti-Mn # implementation = 2025--Sharifi-H--Fe-Ti-Mn--LAMMPS--ipr1 # composition = MnTi # 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 1.496702470e+03 1.496702470e+03 nan nan 0.80 nan nan nan nan 1.375904449e+03 1.375904449e+03 nan nan 0.82 nan nan nan nan 1.264571979e+03 1.264571979e+03 nan nan 0.84 nan nan nan nan 1.161978376e+03 1.161978376e+03 nan nan 0.86 nan nan nan nan 1.067451995e+03 1.067451995e+03 nan nan 0.88 nan nan nan nan 9.803720803e+02 9.803720803e+02 nan nan 0.90 1.497249591e+03 1.497249591e+03 nan nan 9.001649364e+02 9.001649364e+02 nan nan 0.92 1.377397015e+03 1.377397015e+03 nan nan 8.263003806e+02 8.263003806e+02 nan nan 0.94 1.266887528e+03 1.266887528e+03 nan nan 7.582884725e+02 7.582884725e+02 nan nan 0.96 1.165004471e+03 1.165004471e+03 nan nan 6.956764872e+02 6.956764872e+02 nan nan 0.98 1.070996947e+03 1.070996947e+03 1.728438161e+03 1.728438161e+03 6.379866217e+02 6.379866217e+02 nan nan 1.00 9.827382152e+02 9.827382152e+02 1.587692988e+03 1.587692988e+03 5.838219153e+02 5.838219153e+02 1.516549051e+03 1.516549051e+03 1.02 8.995740745e+02 8.995740745e+02 1.455670908e+03 1.455670908e+03 5.327654443e+02 5.327654443e+02 1.391432718e+03 1.391432718e+03 1.04 8.215201237e+02 8.215201237e+02 1.332209718e+03 1.332209718e+03 4.848453802e+02 4.848453802e+02 1.274364569e+03 1.274364569e+03 1.06 7.485608473e+02 7.485608473e+02 1.217125438e+03 1.217125438e+03 4.400678941e+02 4.400678941e+02 1.165226559e+03 1.165226559e+03 1.08 6.806394093e+02 6.806394093e+02 1.110196428e+03 1.110196428e+03 3.984104987e+02 3.984104987e+02 1.063806740e+03 1.063806740e+03 1.10 6.176557823e+02 6.176557823e+02 1.011158878e+03 1.011158878e+03 3.598209213e+02 3.598209213e+02 9.698536693e+02 9.698536693e+02 1.12 5.594693861e+02 5.594693861e+02 9.197085331e+02 9.197085331e+02 3.242189604e+02 3.242189604e+02 8.830778490e+02 8.830778490e+02 1.14 5.059043199e+02 5.059043199e+02 8.355061026e+02 8.355061026e+02 2.915000554e+02 2.915000554e+02 8.031595015e+02 8.031595015e+02 1.16 4.567558929e+02 4.567558929e+02 7.581845676e+02 7.581845676e+02 2.615397066e+02 2.615397066e+02 7.297526090e+02 7.297526090e+02 1.18 4.117975303e+02 4.117975303e+02 6.873571646e+02 6.873571646e+02 2.341981355e+02 2.341981355e+02 6.624851521e+02 6.624851521e+02 1.20 3.707874930e+02 3.707874930e+02 6.226252639e+02 6.226252639e+02 2.093248117e+02 2.093248117e+02 6.009768886e+02 6.009768886e+02 1.22 3.334750631e+02 3.334750631e+02 5.635856664e+02 5.635856664e+02 1.867626173e+02 1.867626173e+02 5.448452266e+02 5.448452266e+02 1.24 2.996059866e+02 2.996059866e+02 5.098370248e+02 5.098370248e+02 1.663515103e+02 1.663515103e+02 4.937104086e+02 4.937104086e+02 1.26 2.689271049e+02 2.689271049e+02 4.609852854e+02 4.609852854e+02 1.479316435e+02 1.479316435e+02 4.472001413e+02 4.472001413e+02 1.28 2.411901589e+02 2.411901589e+02 4.166481156e+02 4.166481156e+02 1.313459286e+02 1.313459286e+02 4.049534943e+02 4.049534943e+02 1.30 2.161548031e+02 2.161548031e+02 3.764583575e+02 3.764583575e+02 1.164420711e+02 1.164420711e+02 3.666240164e+02 3.666240164e+02 1.32 1.935909000e+02 1.935909000e+02 3.400658687e+02 3.400658687e+02 1.030741239e+02 1.030741239e+02 3.318820869e+02 3.318820869e+02 1.34 1.732801731e+02 1.732801731e+02 3.076499206e+02 3.076499206e+02 9.110361088e+01 9.110361088e+01 3.004165584e+02 3.004165584e+02 1.36 1.550173075e+02 1.550173075e+02 2.793143721e+02 2.793143721e+02 8.040028230e+01 8.040028230e+01 2.719357724e+02 2.719357724e+02 1.38 1.386105834e+02 1.386105834e+02 2.539861919e+02 2.539861919e+02 7.084255724e+01 7.084255724e+01 2.461680386e+02 2.461680386e+02 1.40 1.238821264e+02 1.238821264e+02 2.309867613e+02 2.309867613e+02 6.231770954e+01 6.231770954e+01 2.228616689e+02 2.228616689e+02 1.42 1.106678484e+02 1.106678484e+02 2.099101642e+02 2.099101642e+02 5.472184765e+01 5.472184765e+01 2.017846545e+02 2.017846545e+02 1.44 9.881714711e+01 9.881714711e+01 1.905132777e+02 1.905132777e+02 4.795973178e+01 4.795973178e+01 1.827240641e+02 1.827240641e+02 1.46 8.819242274e+01 8.819242274e+01 1.726452603e+02 1.726452603e+02 4.194446915e+01 4.194446915e+01 1.654852348e+02 1.654852348e+02 1.48 7.866846234e+01 7.866846234e+01 1.562037584e+02 1.562037584e+02 3.659712029e+01 3.659712029e+01 1.499434866e+02 1.499434866e+02 1.50 7.013173270e+01 7.013173270e+01 1.411088886e+02 1.411088886e+02 3.184624418e+01 3.184624418e+01 1.364574258e+02 1.364574258e+02 1.52 6.247961888e+01 6.247961888e+01 1.272887627e+02 1.272887627e+02 2.762740676e+01 2.762740676e+01 1.246124602e+02 1.246124602e+02 1.54 5.561963417e+01 5.561963417e+01 1.146722770e+02 1.146722770e+02 2.388266971e+01 2.388266971e+01 1.139594190e+02 1.139594190e+02 1.56 4.946862522e+01 4.946862522e+01 1.031862798e+02 1.031862798e+02 2.056007549e+01 2.056007549e+01 1.042179911e+02 1.042179911e+02 1.58 4.395198981e+01 4.395198981e+01 9.275521655e+01 9.275521655e+01 1.761314011e+01 1.761314011e+01 9.521756569e+01 9.521756569e+01 1.60 3.900291890e+01 3.900291890e+01 8.330202665e+01 8.330202665e+01 1.500036158e+01 1.500036158e+01 8.685635312e+01 8.685635312e+01 1.62 3.456167383e+01 3.456167383e+01 7.474954269e+01 7.474954269e+01 1.268475124e+01 1.268475124e+01 7.907389916e+01 7.907389916e+01 1.64 3.057490443e+01 3.057490443e+01 6.702195079e+01 6.702195079e+01 1.063339167e+01 1.063339167e+01 7.183306216e+01 7.183306216e+01 1.66 2.699500969e+01 2.699500969e+01 6.004607809e+01 6.004607809e+01 8.817023784e+00 8.817023784e+00 6.510857994e+01 6.510857994e+01 1.68 2.377954459e+01 2.377954459e+01 5.375240464e+01 5.375240464e+01 7.209665089e+00 7.209665089e+00 5.888014119e+01 5.888014119e+01 1.70 2.089067728e+01 2.089067728e+01 4.807577321e+01 4.807577321e+01 5.788258791e+00 5.788258791e+00 5.312846654e+01 5.312846654e+01 1.72 1.829469412e+01 1.829469412e+01 4.295581691e+01 4.295581691e+01 4.532353710e+00 4.532353710e+00 4.783334458e+01 4.783334458e+01 1.74 1.596155058e+01 1.596155058e+01 3.833714587e+01 3.833714587e+01 3.423814109e+00 3.423814109e+00 4.297288836e+01 4.297288836e+01 1.76 1.386446539e+01 1.386446539e+01 3.416934133e+01 3.416934133e+01 2.446557730e+00 2.446557730e+00 3.852350937e+01 3.852350937e+01 1.78 1.197955573e+01 1.197955573e+01 3.040680615e+01 3.040680615e+01 1.586320657e+00 1.586320657e+00 3.446027505e+01 3.446027505e+01 1.80 1.028551058e+01 1.028551058e+01 2.700851546e+01 2.700851546e+01 8.304469602e-01 8.304469602e-01 3.075743408e+01 3.075743408e+01 1.82 8.763299187e+00 8.763299187e+00 2.393770408e+01 2.393770408e+01 1.677000099e-01 1.677000099e-01 2.738897633e+01 2.738897633e+01 1.84 7.395911791e+00 7.395911791e+00 2.116151987e+01 2.116151987e+01 -4.119030574e-01 -4.119030574e-01 2.432915095e+01 2.432915095e+01 1.86 6.168129640e+00 6.168129640e+00 1.865066531e+01 1.865066531e+01 -9.172372896e-01 -9.172372896e-01 2.155290362e+01 2.155290362e+01 1.88 5.066321487e+00 5.066321487e+00 1.637904343e+01 1.637904343e+01 -1.356199932e+00 -1.356199932e+00 1.903621879e+01 1.903621879e+01 1.90 4.078263920e+00 4.078263920e+00 1.432339363e+01 1.432339363e+01 -1.735824955e+00 -1.735824955e+00 1.675636687e+01 1.675636687e+01 1.92 3.192982967e+00 3.192982967e+00 1.246291727e+01 1.246291727e+01 -2.062383739e+00 -2.062383739e+00 1.469206485e+01 1.469206485e+01 1.94 2.400614701e+00 2.400614701e+00 1.077898420e+01 1.077898420e+01 -2.341473416e+00 -2.341473416e+00 1.282356329e+01 1.282356329e+01 1.96 1.692282591e+00 1.692282591e+00 9.254888554e+00 9.254888554e+00 -2.578094360e+00 -2.578094360e+00 1.113267342e+01 1.113267342e+01 1.98 1.059980201e+00 1.059980201e+00 7.875621375e+00 7.875621375e+00 -2.776724389e+00 -2.776724389e+00 9.602736092e+00 9.602736092e+00 2.00 4.964448662e-01 4.964448662e-01 6.627639592e+00 6.627639592e+00 -2.941399258e+00 -2.941399258e+00 8.218528720e+00 8.218528720e+00 2.02 -4.925503275e-03 -4.925503275e-03 5.498698422e+00 5.498698422e+00 -3.075764651e+00 -3.075764651e+00 6.966189314e+00 6.966189314e+00 2.04 -4.501309669e-01 -4.501309669e-01 4.477719788e+00 4.477719788e+00 -3.183111986e+00 -3.183111986e+00 5.833144625e+00 5.833144625e+00 2.06 -8.446226755e-01 -8.446226755e-01 3.554677074e+00 3.554677074e+00 -3.266410832e+00 -3.266410832e+00 4.808026296e+00 4.808026296e+00 2.08 -1.193351390e+00 -1.193351390e+00 2.720495596e+00 2.720495596e+00 -3.328337136e+00 -3.328337136e+00 3.880583076e+00 3.880583076e+00 2.10 -1.500811724e+00 -1.500811724e+00 1.966978585e+00 1.966978585e+00 -3.371291223e+00 -3.371291223e+00 3.041603217e+00 3.041603217e+00 2.12 -1.771082624e+00 -1.771082624e+00 1.286708760e+00 1.286708760e+00 -3.397430202e+00 -3.397430202e+00 2.282786377e+00 2.282786377e+00 2.14 -2.007864281e+00 -2.007864281e+00 6.729624924e-01 6.729624924e-01 -3.408696035e+00 -3.408696035e+00 1.596628750e+00 1.596628750e+00 2.16 -2.214511844e+00 -2.214511844e+00 1.196382741e-01 1.196382741e-01 -3.406835594e+00 -3.406835594e+00 9.763456816e-01 9.763456816e-01 2.18 -2.394066230e+00 -2.394066230e+00 -3.788146030e-01 -3.788146030e-01 -3.393418998e+00 -3.393418998e+00 4.158021776e-01 4.158021776e-01 2.20 -2.549282226e+00 -2.549282226e+00 -8.274302564e-01 -8.274302564e-01 -3.369856338e+00 -3.369856338e+00 -9.054873535e-02 -9.054873535e-02 2.22 -2.682654156e+00 -2.682654156e+00 -1.230770936e+00 -1.230770936e+00 -3.337412983e+00 -3.337412983e+00 -5.477212632e-01 -5.477212632e-01 2.24 -2.796439334e+00 -2.796439334e+00 -1.592972450e+00 -1.592972450e+00 -3.297223638e+00 -3.297223638e+00 -9.602481497e-01 -9.602481497e-01 2.26 -2.892679441e+00 -2.892679441e+00 -1.917785057e+00 -1.917785057e+00 -3.250305198e+00 -3.250305198e+00 -1.332229370e+00 -1.332229370e+00 2.28 -2.973220054e+00 -2.973220054e+00 -2.208610340e+00 -2.208610340e+00 -3.197568566e+00 -3.197568566e+00 -1.667375294e+00 -1.667375294e+00 2.30 -3.039728481e+00 -3.039728481e+00 -2.468534458e+00 -2.468534458e+00 -3.139829515e+00 -3.139829515e+00 -1.969044304e+00 -1.969044304e+00 2.32 -3.093710005e+00 -3.093710005e+00 -2.700358121e+00 -2.700358121e+00 -3.077818675e+00 -3.077818675e+00 -2.240276693e+00 -2.240276693e+00 2.34 -3.136522732e+00 -3.136522732e+00 -2.906623656e+00 -2.906623656e+00 -3.012190749e+00 -3.012190749e+00 -2.483825302e+00 -2.483825302e+00 2.36 -3.169391127e+00 -3.169391127e+00 -3.089639434e+00 -3.089639434e+00 -2.943533013e+00 -2.943533013e+00 -2.702183185e+00 -2.702183185e+00 2.38 -3.193418347e+00 -3.193418347e+00 -3.251501918e+00 -3.251501918e+00 -2.872373170e+00 -2.872373170e+00 -2.897608593e+00 -2.897608593e+00 2.40 -3.209597508e+00 -3.209597508e+00 -3.394115604e+00 -3.394115604e+00 -2.799186614e+00 -2.799186614e+00 -3.072149600e+00 -3.072149600e+00 2.42 -3.218821938e+00 -3.218821938e+00 -3.519211018e+00 -3.519211018e+00 -2.724403147e+00 -2.724403147e+00 -3.227670892e+00 -3.227670892e+00 2.44 -3.221894542e+00 -3.221894542e+00 -3.628361015e+00 -3.628361015e+00 -2.648413189e+00 -2.648413189e+00 -3.365863210e+00 -3.365863210e+00 2.46 -3.219523707e+00 -3.219523707e+00 -3.722978677e+00 -3.722978677e+00 -2.571565084e+00 -2.571565084e+00 -3.488241269e+00 -3.488241269e+00 2.48 -3.212291446e+00 -3.212291446e+00 -3.804277814e+00 -3.804277814e+00 -2.494143933e+00 -2.494143933e+00 -3.596108869e+00 -3.596108869e+00 2.50 -3.200710284e+00 -3.200710284e+00 -3.873351425e+00 -3.873351425e+00 -2.416409562e+00 -2.416409562e+00 -3.690636561e+00 -3.690636561e+00 2.52 -3.185245957e+00 -3.185245957e+00 -3.931204311e+00 -3.931204311e+00 -2.338611656e+00 -2.338611656e+00 -3.772895134e+00 -3.772895134e+00 2.54 -3.166321514e+00 -3.166321514e+00 -3.978761883e+00 -3.978761883e+00 -2.260992355e+00 -2.260992355e+00 -3.843864842e+00 -3.843864842e+00 2.56 -3.144321084e+00 -3.144321084e+00 -4.016897141e+00 -4.016897141e+00 -2.183788454e+00 -2.183788454e+00 -3.904443775e+00 -3.904443775e+00 2.58 -3.119593316e+00 -3.119593316e+00 -4.046429169e+00 -4.046429169e+00 -2.107233120e+00 -2.107233120e+00 -3.955455398e+00 -3.955455398e+00 2.60 -3.092454519e+00 -3.092454519e+00 -4.068109054e+00 -4.068109054e+00 -2.031557085e+00 -2.031557085e+00 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