# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Fe-Ti # implementation = 2025--Sharifi-H--Fe-Ti--LAMMPS--ipr1 # composition = FeTi # 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 1.314309689e+02 1.314309689e+02 nan nan 0.80 nan nan nan nan 1.346232777e+02 1.346232777e+02 nan nan 0.82 nan nan nan nan 1.364433303e+02 1.364433303e+02 nan nan 0.84 nan nan nan nan 1.369353400e+02 1.369353400e+02 nan nan 0.86 nan nan nan nan 1.361941965e+02 1.361941965e+02 nan nan 0.88 nan nan nan nan 1.343455123e+02 1.343455123e+02 nan nan 0.90 2.053035725e+02 2.053035725e+02 nan nan 1.315309920e+02 1.315309920e+02 nan nan 0.92 1.997345697e+02 1.997345697e+02 nan nan 1.278978915e+02 1.278978915e+02 nan nan 0.94 1.931373060e+02 1.931373060e+02 nan nan 1.235916101e+02 1.235916101e+02 nan nan 0.96 1.857201205e+02 1.857201205e+02 nan nan 1.187506697e+02 1.187506697e+02 nan nan 0.98 1.776771308e+02 1.776771308e+02 3.423003392e+02 3.423003392e+02 1.135034879e+02 1.135034879e+02 nan nan 1.00 1.691850713e+02 1.691850713e+02 3.196975806e+02 3.196975806e+02 1.079664973e+02 1.079664973e+02 3.351928146e+02 3.351928146e+02 1.02 1.604016849e+02 1.604016849e+02 2.980070028e+02 2.980070028e+02 1.022432468e+02 1.022432468e+02 3.135205159e+02 3.135205159e+02 1.04 1.514652454e+02 1.514652454e+02 2.773022150e+02 2.773022150e+02 9.642421460e+01 9.642421460e+01 2.923604315e+02 2.923604315e+02 1.06 1.424948837e+02 1.424948837e+02 2.576241944e+02 2.576241944e+02 9.058712172e+01 9.058712172e+01 2.719606563e+02 2.719606563e+02 1.08 1.335914562e+02 1.335914562e+02 2.389896863e+02 2.389896863e+02 8.479757999e+01 8.479757999e+01 2.524491868e+02 2.524491868e+02 1.10 1.248387737e+02 1.248387737e+02 2.213975280e+02 2.213975280e+02 7.910995770e+01 7.910995770e+01 2.339064346e+02 2.339064346e+02 1.12 1.163050396e+02 1.163050396e+02 2.048334070e+02 2.048334070e+02 7.356836779e+01 7.356836779e+01 2.163763037e+02 2.163763037e+02 1.14 1.080443899e+02 1.080443899e+02 1.892734459e+02 1.892734459e+02 6.820770943e+01 6.820770943e+01 1.998750505e+02 1.998750505e+02 1.16 1.000984617e+02 1.000984617e+02 1.746869163e+02 1.746869163e+02 6.305471926e+01 6.305471926e+01 1.843982526e+02 1.843982526e+02 1.18 9.249792833e+01 9.249792833e+01 1.610382918e+02 1.610382918e+02 5.812899293e+01 5.812899293e+01 1.699262716e+02 1.699262716e+02 1.20 8.526396665e+01 8.526396665e+01 1.482888090e+02 1.482888090e+02 5.344395556e+01 5.344395556e+01 1.564285258e+02 1.564285258e+02 1.22 7.840963084e+01 7.840963084e+01 1.363976627e+02 1.363976627e+02 4.900776672e+01 4.900776672e+01 1.438668203e+02 1.438668203e+02 1.24 7.194111569e+01 7.194111569e+01 1.253229179e+02 1.253229179e+02 4.482414851e+01 4.482414851e+01 1.321979271e+02 1.321979271e+02 1.26 6.585890450e+01 6.585890450e+01 1.150222109e+02 1.150222109e+02 4.089313711e+01 4.089313711e+01 1.213755736e+02 1.213755736e+02 1.28 6.015879845e+01 6.015879845e+01 1.054532906e+02 1.054532906e+02 3.721175446e+01 3.721175446e+01 1.113519634e+02 1.113519634e+02 1.30 5.483282876e+01 5.483282876e+01 9.657443665e+01 9.657443665e+01 3.377460149e+01 3.377460149e+01 1.020789262e+02 1.020789262e+02 1.32 4.987005827e+01 4.987005827e+01 8.834478218e+01 8.834478218e+01 3.057437809e+01 3.057437809e+01 9.350877722e+01 9.350877722e+01 1.34 4.525727753e+01 4.525727753e+01 8.072456209e+01 8.072456209e+01 2.760233376e+01 2.760233376e+01 8.559494706e+01 8.559494706e+01 1.36 4.097960369e+01 4.097960369e+01 7.367530108e+01 7.367530108e+01 2.484865462e+01 2.484865462e+01 7.829243342e+01 7.829243342e+01 1.38 3.702099108e+01 3.702099108e+01 6.715995471e+01 6.715995471e+01 2.230279260e+01 2.230279260e+01 7.155811133e+01 7.155811133e+01 1.40 3.336466113e+01 3.336466113e+01 6.114301052e+01 6.114301052e+01 1.995374226e+01 1.995374226e+01 6.535093423e+01 6.535093423e+01 1.42 2.999346089e+01 2.999346089e+01 5.559055720e+01 5.559055720e+01 1.779027113e+01 1.779027113e+01 5.963205226e+01 5.963205226e+01 1.44 2.689015784e+01 2.689015784e+01 5.047033102e+01 5.047033102e+01 1.580110820e+01 1.580110820e+01 5.436486652e+01 5.436486652e+01 1.46 2.403767886e+01 2.403767886e+01 4.575173812e+01 4.575173812e+01 1.397509580e+01 1.397509580e+01 4.951503461e+01 4.951503461e+01 1.48 2.141930071e+01 2.141930071e+01 4.140585790e+01 4.140585790e+01 1.230131096e+01 1.230131096e+01 4.505044001e+01 4.505044001e+01 1.50 1.901879837e+01 1.901879837e+01 3.740543097e+01 3.740543097e+01 1.076916008e+01 1.076916008e+01 4.094113470e+01 4.094113470e+01 1.52 1.682055750e+01 1.682055750e+01 3.372483488e+01 3.372483488e+01 9.368450838e+00 9.368450838e+00 3.715926365e+01 3.715926365e+01 1.54 1.480965633e+01 1.480965633e+01 3.034004908e+01 3.034004908e+01 8.089444343e+00 8.089444343e+00 3.367897599e+01 3.367897599e+01 1.56 1.297192180e+01 1.297192180e+01 2.722861098e+01 2.722861098e+01 6.922890733e+00 6.922890733e+00 3.047632703e+01 3.047632703e+01 1.58 1.129396446e+01 1.129396446e+01 2.436956537e+01 2.436956537e+01 5.860051219e+00 5.860051219e+00 2.752917634e+01 2.752917634e+01 1.60 9.763195485e+00 9.763195485e+00 2.174340812e+01 2.174340812e+01 4.892708684e+00 4.892708684e+00 2.481708459e+01 2.481708459e+01 1.62 8.367829552e+00 8.367829552e+00 1.933202724e+01 1.933202724e+01 4.013169214e+00 4.013169214e+00 2.232120968e+01 2.232120968e+01 1.64 7.096876082e+00 7.096876082e+00 1.711863932e+01 1.711863932e+01 3.214256307e+00 3.214256307e+00 2.002420434e+01 2.002420434e+01 1.66 5.940119217e+00 5.940119217e+00 1.508772227e+01 1.508772227e+01 2.489299188e+00 2.489299188e+00 1.791011635e+01 1.791011635e+01 1.68 4.888089422e+00 4.888089422e+00 1.322494912e+01 1.322494912e+01 1.832116820e+00 1.832116820e+00 1.596429255e+01 1.596429255e+01 1.70 3.932033150e+00 3.932033150e+00 1.151712132e+01 1.151712132e+01 1.236998537e+00 1.236998537e+00 1.417328680e+01 1.417328680e+01 1.72 3.063879634e+00 3.063879634e+00 9.952096746e+00 9.952096746e+00 6.986822778e-01 6.986822778e-01 1.252477234e+01 1.252477234e+01 1.74 2.276205510e+00 2.276205510e+00 8.518676349e+00 8.518676349e+00 2.123313490e-01 2.123313490e-01 1.100745867e+01 1.100745867e+01 1.76 1.562197578e+00 1.562197578e+00 7.206509516e+00 7.206509516e+00 -2.264900657e-01 -2.264900657e-01 9.611012832e+00 9.611012832e+00 1.78 9.156095628e-01 9.156095628e-01 6.006038409e+00 6.006038409e+00 -6.218454203e-01 -6.218454203e-01 8.325978375e+00 8.325978375e+00 1.80 3.307138160e-01 3.307138160e-01 4.908438138e+00 4.908438138e+00 -9.774579767e-01 -9.774579767e-01 7.143693053e+00 7.143693053e+00 1.82 -1.977420765e-01 -1.977420765e-01 3.905562667e+00 3.905562667e+00 -1.296743088e+00 -1.296743088e+00 6.056215730e+00 6.056215730e+00 1.84 -6.745745602e-01 -6.745745602e-01 2.989894941e+00 2.989894941e+00 -1.582832084e+00 -1.582832084e+00 5.056261137e+00 5.056261137e+00 1.86 -1.104200083e+00 -1.104200083e+00 2.154499779e+00 2.154499779e+00 -1.838592607e+00 -1.838592607e+00 4.137142289e+00 4.137142289e+00 1.88 -1.490668134e+00 -1.490668134e+00 1.392980062e+00 1.392980062e+00 -2.066650561e+00 -2.066650561e+00 3.292718800e+00 3.292718800e+00 1.90 -1.837691436e+00 -1.837691436e+00 6.994388116e-01 6.994388116e-01 -2.269410246e+00 -2.269410246e+00 2.517350395e+00 2.517350395e+00 1.92 -2.148673676e+00 -2.148673676e+00 6.844237199e-02 6.844237199e-02 -2.449072827e+00 -2.449072827e+00 1.805846510e+00 1.805846510e+00 1.94 -2.426734956e+00 -2.426734956e+00 -5.050141517e-01 -5.050141517e-01 -2.607653260e+00 -2.607653260e+00 1.153404055e+00 1.153404055e+00 1.96 -2.674735077e+00 -2.674735077e+00 -1.025538946e+00 -1.025538946e+00 -2.746995745e+00 -2.746995745e+00 5.555706844e-01 5.555706844e-01 1.98 -2.895294956e+00 -2.895294956e+00 -1.497373370e+00 -1.497373370e+00 -2.868787920e+00 -2.868787920e+00 8.220251669e-03 8.220251669e-03 2.00 -3.090816269e+00 -3.090816269e+00 -1.924419727e+00 -1.924419727e+00 -2.974573826e+00 -2.974573826e+00 -4.924698616e-01 -4.924698616e-01 2.02 -3.263499445e+00 -3.263499445e+00 -2.310268500e+00 -2.310268500e+00 -3.065765773e+00 -3.065765773e+00 -9.500398524e-01 -9.500398524e-01 2.04 -3.415360233e+00 -3.415360233e+00 -2.658227011e+00 -2.658227011e+00 -3.143655234e+00 -3.143655234e+00 -1.367767158e+00 -1.367767158e+00 2.06 -3.548244883e+00 -3.548244883e+00 -2.971343146e+00 -2.971343146e+00 -3.209422831e+00 -3.209422831e+00 -1.748684802e+00 -1.748684802e+00 2.08 -3.663844083e+00 -3.663844083e+00 -3.252422854e+00 -3.252422854e+00 -3.264146090e+00 -3.264146090e+00 -2.095596381e+00 -2.095596381e+00 2.10 -3.763705772e+00 -3.763705772e+00 -3.504029668e+00 -3.504029668e+00 -3.308798306e+00 -3.308798306e+00 -2.411072612e+00 -2.411072612e+00 2.12 -3.849246902e+00 -3.849246902e+00 -3.728518744e+00 -3.728518744e+00 -3.344264741e+00 -3.344264741e+00 -2.697482199e+00 -2.697482199e+00 2.14 -3.921764229e+00 -3.921764229e+00 -3.928064563e+00 -3.928064563e+00 -3.371355879e+00 -3.371355879e+00 -2.957017628e+00 -2.957017628e+00 2.16 -3.982444251e+00 -3.982444251e+00 -4.104673536e+00 -4.104673536e+00 -3.390813461e+00 -3.390813461e+00 -3.191707423e+00 -3.191707423e+00 2.18 -4.032372303e+00 -4.032372303e+00 -4.260198071e+00 -4.260198071e+00 -3.403316705e+00 -3.403316705e+00 -3.403428363e+00 -3.403428363e+00 2.20 -4.072540935e+00 -4.072540935e+00 -4.396348744e+00 -4.396348744e+00 -3.409486572e+00 -3.409486572e+00 -3.593915744e+00 -3.593915744e+00 2.22 -4.103857605e+00 -4.103857605e+00 -4.514705020e+00 -4.514705020e+00 -3.409890967e+00 -3.409890967e+00 -3.764772467e+00 -3.764772467e+00 2.24 -4.127151730e+00 -4.127151730e+00 -4.616725147e+00 -4.616725147e+00 -3.405049019e+00 -3.405049019e+00 -3.917478874e+00 -3.917478874e+00 2.26 -4.143181183e+00 -4.143181183e+00 -4.703755321e+00 -4.703755321e+00 -3.395435034e+00 -3.395435034e+00 -4.053404245e+00 -4.053404245e+00 2.28 -4.152638250e+00 -4.152638250e+00 -4.777038159e+00 -4.777038159e+00 -3.381482145e+00 -3.381482145e+00 -4.173816540e+00 -4.173816540e+00 2.30 -4.156155098e+00 -4.156155098e+00 -4.837720509e+00 -4.837720509e+00 -3.363585687e+00 -3.363585687e+00 -4.279890012e+00 -4.279890012e+00 2.32 -4.154314846e+00 -4.154314846e+00 -4.886868756e+00 -4.886868756e+00 -3.342110339e+00 -3.342110339e+00 -4.372720072e+00 -4.372720072e+00 2.34 -4.147684231e+00 -4.147684231e+00 -4.925512906e+00 -4.925512906e+00 -3.317411693e+00 -3.317411693e+00 -4.453366235e+00 -4.453366235e+00 2.36 -4.136789516e+00 -4.136789516e+00 -4.954614998e+00 -4.954614998e+00 -3.289820009e+00 -3.289820009e+00 -4.522821236e+00 -4.522821236e+00 2.38 -4.122106259e+00 -4.122106259e+00 -4.975055995e+00 -4.975055995e+00 -3.259633240e+00 -3.259633240e+00 -4.581997996e+00 -4.581997996e+00 2.40 -4.104063825e+00 -4.104063825e+00 -4.987642323e+00 -4.987642323e+00 -3.227119903e+00 -3.227119903e+00 -4.631735392e+00 -4.631735392e+00 2.42 -4.083049540e+00 -4.083049540e+00 -4.993111931e+00 -4.993111931e+00 -3.192521739e+00 -3.192521739e+00 -4.672804839e+00 -4.672804839e+00 2.44 -4.059412491e+00 -4.059412491e+00 -4.992139870e+00 -4.992139870e+00 -3.156056156e+00 -3.156056156e+00 -4.705915912e+00 -4.705915912e+00 2.46 -4.033467005e+00 -4.033467005e+00 -4.985343421e+00 -4.985343421e+00 -3.117918478e+00 -3.117918478e+00 -4.731721280e+00 -4.731721280e+00 2.48 -4.005495825e+00 -4.005495825e+00 -4.973286832e+00 -4.973286832e+00 -3.078284016e+00 -3.078284016e+00 -4.750821266e+00 -4.750821266e+00 2.50 -3.975753024e+00 -3.975753024e+00 -4.956485670e+00 -4.956485670e+00 -3.037309973e+00 -3.037309973e+00 -4.763768041e+00 -4.763768041e+00 2.52 -3.944466659e+00 -3.944466659e+00 -4.935410826e+00 -4.935410826e+00 -2.995137197e+00 -2.995137197e+00 -4.771069484e+00 -4.771069484e+00 2.54 -3.911841203e+00 -3.911841203e+00 -4.910493429e+00 -4.910493429e+00 -2.951891795e+00 -2.951891795e+00 -4.773192737e+00 -4.773192737e+00 2.56 -3.878059766e+00 -3.878059766e+00 -4.882147331e+00 -4.882147331e+00 -2.907686615e+00 -2.907686615e+00 -4.770567483e+00 -4.770567483e+00 2.58 -3.843286121e+00 -3.843286121e+00 -4.850764893e+00 -4.850764893e+00 -2.862529008e+00 -2.862529008e+00 -4.763588958e+00 -4.763588958e+00 2.60 -3.807666554e+00 -3.807666554e+00 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-1.601736881e+00 -1.601736881e+00 -1.875853361e-01 -1.875853361e-01 -1.690738695e+00 -1.690738695e+00 4.16 -1.210103312e+00 -1.210103312e+00 -1.575359502e+00 -1.575359502e+00 -1.785628897e-01 -1.785628897e-01 -1.661179450e+00 -1.661179450e+00 4.18 -1.188644205e+00 -1.188644205e+00 -1.549454249e+00 -1.549454249e+00 -1.697399365e-01 -1.697399365e-01 -1.632055438e+00 -1.632055438e+00 4.20 -1.167466676e+00 -1.167466676e+00 -1.524011239e+00 -1.524011239e+00 -1.611072093e-01 -1.611072093e-01 -1.603357340e+00 -1.603357340e+00 4.22 -1.146564627e+00 -1.146564627e+00 -1.499022310e+00 -1.499022310e+00 -1.526570584e-01 -1.526570584e-01 -1.575077871e+00 -1.575077871e+00 4.24 -1.125933368e+00 -1.125933368e+00 -1.474480687e+00 -1.474480687e+00 -1.443832431e-01 -1.443832431e-01 -1.547211540e+00 -1.547211540e+00 4.26 -1.105569382e+00 -1.105569382e+00 -1.450073454e+00 -1.450073454e+00 -1.362807063e-01 -1.362807063e-01 -1.519754361e+00 -1.519754361e+00 4.28 -1.085470088e+00 -1.085470088e+00 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