# 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 = CoMn # 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 1.105652407e+03 1.105652407e+03 nan nan 0.80 nan nan nan nan 1.015796678e+03 1.015796678e+03 nan nan 0.82 nan nan nan nan 9.331494335e+02 9.331494335e+02 nan nan 0.84 nan nan nan nan 8.571326757e+02 8.571326757e+02 nan nan 0.86 nan nan nan nan 7.872133586e+02 7.872133586e+02 nan nan 0.88 nan nan nan nan 7.229009217e+02 7.229009217e+02 nan nan 0.90 1.123056265e+03 1.123056265e+03 nan nan 6.637444863e+02 6.637444863e+02 nan nan 0.92 1.031453474e+03 1.031453474e+03 nan nan 6.093299434e+02 6.093299434e+02 nan nan 0.94 9.473004520e+02 9.473004520e+02 nan nan 5.592770760e+02 5.592770760e+02 nan nan 0.96 8.699934810e+02 8.699934810e+02 nan nan 5.132365340e+02 5.132365340e+02 nan nan 0.98 7.974714531e+02 7.974714531e+02 1.282488656e+03 1.282488656e+03 4.698863118e+02 4.698863118e+02 nan nan 1.00 7.263708485e+02 7.263708485e+02 1.169015563e+03 1.169015563e+03 4.270334410e+02 4.270334410e+02 1.209193370e+03 1.209193370e+03 1.02 6.578631133e+02 6.578631133e+02 1.060255013e+03 1.060255013e+03 3.855046835e+02 3.855046835e+02 1.101537392e+03 1.101537392e+03 1.04 5.929084373e+02 5.929084373e+02 9.575302829e+02 9.575302829e+02 3.459819832e+02 3.459819832e+02 9.992319828e+02 9.992319828e+02 1.06 5.321137393e+02 5.321137393e+02 8.616451340e+02 8.616451340e+02 3.089077103e+02 3.089077103e+02 9.030704158e+02 9.030704158e+02 1.08 4.758137970e+02 4.758137970e+02 7.730075313e+02 7.730075313e+02 2.745388691e+02 2.745388691e+02 8.136225579e+02 8.136225579e+02 1.10 4.241373521e+02 4.241373521e+02 6.917293254e+02 6.917293254e+02 2.429914065e+02 2.429914065e+02 7.311328432e+02 7.311328432e+02 1.12 3.770604478e+02 3.770604478e+02 6.177058506e+02 6.177058506e+02 2.142760714e+02 2.142760714e+02 6.556046272e+02 6.556046272e+02 1.14 3.344491130e+02 3.344491130e+02 5.506789834e+02 5.506789834e+02 1.883271952e+02 1.883271952e+02 5.868674567e+02 5.868674567e+02 1.16 2.960932241e+02 2.960932241e+02 4.902866701e+02 4.902866701e+02 1.650255923e+02 1.650255923e+02 5.246300751e+02 5.246300751e+02 1.18 2.617330197e+02 2.617330197e+02 4.361013238e+02 4.361013238e+02 1.442165477e+02 1.442165477e+02 4.685217053e+02 4.685217053e+02 1.20 2.310796187e+02 2.310796187e+02 3.876592317e+02 3.876592317e+02 1.257237851e+02 1.257237851e+02 4.181238527e+02 4.181238527e+02 1.22 2.038306429e+02 2.038306429e+02 3.444826993e+02 3.444826993e+02 1.093601452e+02 1.093601452e+02 3.729944437e+02 3.729944437e+02 1.24 1.796818696e+02 1.796818696e+02 3.060963617e+02 3.060963617e+02 9.493558919e+01 9.493558919e+01 3.326857984e+02 3.326857984e+02 1.26 1.583357110e+02 1.583357110e+02 2.720388767e+02 2.720388767e+02 8.226305267e+01 8.226305267e+01 2.967577127e+02 2.967577127e+02 1.28 1.395071638e+02 1.395071638e+02 2.418709694e+02 2.418709694e+02 7.116255804e+01 7.116255804e+01 2.647866636e+02 2.647866636e+02 1.30 1.229277724e+02 1.229277724e+02 2.151806416e+02 2.151806416e+02 6.146400944e+01 6.146400944e+01 2.363719896e+02 2.363719896e+02 1.32 1.083480503e+02 1.083480503e+02 1.915859049e+02 1.915859049e+02 5.300896169e+01 5.300896169e+01 2.111397289e+02 2.111397289e+02 1.34 9.553871896e+01 9.553871896e+01 1.709435905e+02 1.709435905e+02 4.565158048e+01 4.565158048e+01 1.887446723e+02 1.887446723e+02 1.36 8.429106381e+01 8.429106381e+01 1.531033565e+02 1.531033565e+02 3.925899406e+01 3.925899406e+01 1.688710820e+02 1.688710820e+02 1.38 7.441663674e+01 7.441663674e+01 1.374592801e+02 1.374592801e+02 3.371119304e+01 3.371119304e+01 1.512324266e+02 1.512324266e+02 1.40 6.574649991e+01 6.574649991e+01 1.235868064e+02 1.235868064e+02 2.890060991e+01 2.890060991e+01 1.355704201e+02 1.355704201e+02 1.42 5.813015720e+01 5.813015720e+01 1.111916780e+02 1.111916780e+02 2.473147834e+01 2.473147834e+01 1.216535831e+02 1.216535831e+02 1.44 5.143428515e+01 5.143428515e+01 1.000635282e+02 1.000635282e+02 2.111904954e+01 2.111904954e+01 1.092755030e+02 1.092755030e+02 1.46 4.554132059e+01 4.554132059e+01 9.004544648e+01 9.004544648e+01 1.798873018e+01 1.798873018e+01 9.825292986e+01 9.825292986e+01 1.48 4.034798458e+01 4.034798458e+01 8.101442771e+01 8.101442771e+01 1.527518511e+01 1.527518511e+01 8.847646869e+01 8.847646869e+01 1.50 3.576389207e+01 3.576389207e+01 7.286911929e+01 7.286911929e+01 1.292143977e+01 1.292143977e+01 8.032296064e+01 8.032296064e+01 1.52 3.171022086e+01 3.171022086e+01 6.552236539e+01 6.552236539e+01 1.087800864e+01 1.087800864e+01 7.339817874e+01 7.339817874e+01 1.54 2.811844322e+01 2.811844322e+01 5.889682422e+01 5.889682422e+01 9.102064347e+00 9.102064347e+00 6.727473786e+01 6.727473786e+01 1.56 2.492913933e+01 2.492913933e+01 5.292249774e+01 5.292249774e+01 7.556660867e+00 7.556660867e+00 6.169493826e+01 6.169493826e+01 1.58 2.209090227e+01 2.209090227e+01 4.753540219e+01 4.753540219e+01 6.210016039e+00 6.210016039e+00 5.651111311e+01 5.651111311e+01 1.60 1.955933718e+01 1.955933718e+01 4.267687854e+01 4.267687854e+01 5.034855616e+00 5.034855616e+00 5.164434684e+01 5.164434684e+01 1.62 1.729615758e+01 1.729615758e+01 3.829323295e+01 3.829323295e+01 4.007821857e+00 4.007821857e+00 4.705667044e+01 4.705667044e+01 1.64 1.526837526e+01 1.526837526e+01 3.433551960e+01 3.433551960e+01 3.108943863e+00 3.108943863e+00 4.273279079e+01 4.273279079e+01 1.66 1.344757971e+01 1.344757971e+01 3.075936105e+01 3.075936105e+01 2.321166794e+00 2.321166794e+00 3.866847176e+01 3.866847176e+01 1.68 1.180930215e+01 1.180930215e+01 2.752475549e+01 2.752475549e+01 1.629936943e+00 1.629936943e+00 3.486347217e+01 3.486347217e+01 1.70 1.033245731e+01 1.033245731e+01 2.459584905e+01 2.459584905e+01 1.022837932e+00 1.022837932e+00 3.131753782e+01 3.131753782e+01 1.72 8.998856492e+00 8.998856492e+00 2.194067204e+01 2.194067204e+01 4.892738881e-01 4.892738881e-01 2.802838482e+01 2.802838482e+01 1.74 7.792785169e+00 7.792785169e+00 1.953084630e+01 1.953084630e+01 2.019514702e-02 2.019514702e-02 2.499093318e+01 2.499093318e+01 1.76 6.700638258e+00 6.700638258e+00 1.734127350e+01 1.734127350e+01 -3.921381359e-01 -3.921381359e-01 2.219728120e+01 2.219728120e+01 1.78 5.710606826e+00 5.710606826e+00 1.534978913e+01 1.534978913e+01 -7.543585849e-01 -7.543585849e-01 1.963708164e+01 1.963708164e+01 1.80 4.812410077e+00 4.812410077e+00 1.353679841e+01 1.353679841e+01 -1.072165210e+00 -1.072165210e+00 1.729809785e+01 1.729809785e+01 1.82 3.997067041e+00 3.997067041e+00 1.188498395e+01 1.188498395e+01 -1.350469588e+00 -1.350469588e+00 1.516680749e+01 1.516680749e+01 1.84 3.256702868e+00 3.256702868e+00 1.037904397e+01 1.037904397e+01 -1.593519110e+00 -1.593519110e+00 1.322897171e+01 1.322897171e+01 1.86 2.584384984e+00 2.584384984e+00 9.005448713e+00 9.005448713e+00 -1.805001461e+00 -1.805001461e+00 1.147012666e+01 1.147012666e+01 1.88 1.973985079e+00 1.973985079e+00 7.752219071e+00 7.752219071e+00 -1.988132199e+00 -1.988132199e+00 9.875982332e+00 9.875982332e+00 1.90 1.420063059e+00 1.420063059e+00 6.608717926e+00 6.608717926e+00 -2.145727976e+00 -2.145727976e+00 8.432726972e+00 8.432726972e+00 1.92 9.177697816e-01 9.177697816e-01 5.565451237e+00 5.565451237e+00 -2.280267493e+00 -2.280267493e+00 7.127244800e+00 7.127244800e+00 1.94 4.627655969e-01 4.627655969e-01 4.613913142e+00 4.613913142e+00 -2.393942163e+00 -2.393942163e+00 5.947258505e+00 5.947258505e+00 1.96 5.113937493e-02 5.113937493e-02 3.746442967e+00 3.746442967e+00 -2.488706670e+00 -2.488706670e+00 4.881393050e+00 4.881393050e+00 1.98 -3.206847761e-01 -3.206847761e-01 2.956070019e+00 2.956070019e+00 -2.566337937e+00 -2.566337937e+00 3.919144674e+00 3.919144674e+00 2.00 -6.559930193e-01 -6.559930193e-01 2.236425747e+00 2.236425747e+00 -2.628462448e+00 -2.628462448e+00 3.050856969e+00 3.050856969e+00 2.02 -9.578057751e-01 -9.578057751e-01 1.581687830e+00 1.581687830e+00 -2.676569382e+00 -2.676569382e+00 2.267714241e+00 2.267714241e+00 2.04 -1.228899344e+00 -1.228899344e+00 9.865302323e-01 9.865302323e-01 -2.712022347e+00 -2.712022347e+00 1.561715316e+00 1.561715316e+00 2.06 -1.471825795e+00 -1.471825795e+00 4.460780696e-01 4.460780696e-01 -2.736070107e+00 -2.736070107e+00 9.256309824e-01 9.256309824e-01 2.08 -1.688931213e+00 -1.688931213e+00 -4.413315106e-02 -4.413315106e-02 -2.749856355e+00 -2.749856355e+00 3.529515247e-01 3.529515247e-01 2.10 -1.882372380e+00 -1.882372380e+00 -4.881942844e-01 -4.881942844e-01 -2.754428582e+00 -2.754428582e+00 -1.621732737e-01 -1.621732737e-01 2.12 -2.054132151e+00 -2.054132151e+00 -8.898558586e-01 -8.898558586e-01 -2.750746194e+00 -2.750746194e+00 -6.250155174e-01 -6.250155174e-01 2.14 -2.206033527e+00 -2.206033527e+00 -1.252558170e+00 -1.252558170e+00 -2.739689046e+00 -2.739689046e+00 -1.040344128e+00 -1.040344128e+00 2.16 -2.339752562e+00 -2.339752562e+00 -1.579460612e+00 -1.579460612e+00 -2.722072939e+00 -2.722072939e+00 -1.412476258e+00 -1.412476258e+00 2.18 -2.456830259e+00 -2.456830259e+00 -1.873470906e+00 -1.873470906e+00 -2.698610250e+00 -2.698610250e+00 -1.745322193e+00 -1.745322193e+00 2.20 -2.558683448e+00 -2.558683448e+00 -2.137258252e+00 -2.137258252e+00 -2.669985172e+00 -2.669985172e+00 -2.042425606e+00 -2.042425606e+00 2.22 -2.646614791e+00 -2.646614791e+00 -2.373273061e+00 -2.373273061e+00 -2.636817745e+00 -2.636817745e+00 -2.306999705e+00 -2.306999705e+00 2.24 -2.721821990e+00 -2.721821990e+00 -2.583766812e+00 -2.583766812e+00 -2.599672871e+00 -2.599672871e+00 -2.541959725e+00 -2.541959725e+00 2.26 -2.785406211e+00 -2.785406211e+00 -2.770809216e+00 -2.770809216e+00 -2.559067225e+00 -2.559067225e+00 -2.749952073e+00 -2.749952073e+00 2.28 -2.838379852e+00 -2.838379852e+00 -2.936303811e+00 -2.936303811e+00 -2.515473187e+00 -2.515473187e+00 -2.933380544e+00 -2.933380544e+00 2.30 -2.881673676e+00 -2.881673676e+00 -3.082002119e+00 -3.082002119e+00 -2.469322460e+00 -2.469322460e+00 -3.094429884e+00 -3.094429884e+00 2.32 -2.916143349e+00 -2.916143349e+00 -3.209516469e+00 -3.209516469e+00 -2.421009402e+00 -2.421009402e+00 -3.235086944e+00 -3.235086944e+00 2.34 -2.942575469e+00 -2.942575469e+00 -3.320331694e+00 -3.320331694e+00 -2.370894125e+00 -2.370894125e+00 -3.357159734e+00 -3.357159734e+00 2.36 -2.961693104e+00 -2.961693104e+00 -3.415815748e+00 -3.415815748e+00 -2.319305378e+00 -2.319305378e+00 -3.462294550e+00 -3.462294550e+00 2.38 -2.974160864e+00 -2.974160864e+00 -3.497229368e+00 -3.497229368e+00 -2.266543229e+00 -2.266543229e+00 -3.551991375e+00 -3.551991375e+00 2.40 -2.980589599e+00 -2.980589599e+00 -3.565734890e+00 -3.565734890e+00 -2.212881589e+00 -2.212881589e+00 -3.627619796e+00 -3.627619796e+00 2.42 -2.981540235e+00 -2.981540235e+00 -3.622403675e+00 -3.622403675e+00 -2.158570283e+00 -2.158570283e+00 -3.690437294e+00 -3.690437294e+00 2.44 -2.977500054e+00 -2.977500054e+00 -3.668186520e+00 -3.668186520e+00 -2.103818827e+00 -2.103818827e+00 -3.741556745e+00 -3.741556745e+00 2.46 -2.968876869e+00 -2.968876869e+00 -3.703907738e+00 -3.703907738e+00 -2.048792230e+00 -2.048792230e+00 -3.781942458e+00 -3.781942458e+00 2.48 -2.956049438e+00 -2.956049438e+00 -3.730334016e+00 -3.730334016e+00 -1.993644360e+00 -1.993644360e+00 -3.812478583e+00 -3.812478583e+00 2.50 -2.939373313e+00 -2.939373313e+00 -3.748183702e+00 -3.748183702e+00 -1.938521651e+00 -1.938521651e+00 -3.833981277e+00 -3.833981277e+00 2.52 -2.919182101e+00 -2.919182101e+00 -3.758129822e+00 -3.758129822e+00 -1.883563809e+00 -1.883563809e+00 -3.847204609e+00 -3.847204609e+00 2.54 -2.895788658e+00 -2.895788658e+00 -3.760802879e+00 -3.760802879e+00 -1.828904473e+00 -1.828904473e+00 -3.852845870e+00 -3.852845870e+00 2.56 -2.869486229e+00 -2.869486229e+00 -3.756793462e+00 -3.756793462e+00 -1.774671842e+00 -1.774671842e+00 -3.851550364e+00 -3.851550364e+00 2.58 -2.840549523e+00 -2.840549523e+00 -3.746654677e+00 -3.746654677e+00 -1.720989218e+00 -1.720989218e+00 -3.843915729e+00 -3.843915729e+00 2.60 -2.809235731e+00 -2.809235731e+00 -3.730904404e+00 -3.730904404e+00 -1.667975449e+00 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