# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Ni-Mn # implementation = 2025--Sharifi-H--Ni-Mn--LAMMPS--ipr1 # composition = MnNi # 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 1.316710664e+03 1.316710664e+03 nan nan 0.80 nan nan nan nan 1.209525162e+03 1.209525162e+03 nan nan 0.82 nan nan nan nan 1.110945391e+03 1.110945391e+03 nan nan 0.84 nan nan nan nan 1.020280460e+03 1.020280460e+03 nan nan 0.86 nan nan nan nan 9.368960530e+02 9.368960530e+02 nan nan 0.88 nan nan nan nan 8.602095814e+02 8.602095814e+02 nan nan 0.90 1.331525471e+03 1.331525471e+03 nan nan 7.896857847e+02 7.896857847e+02 nan nan 0.92 1.223175250e+03 1.223175250e+03 nan nan 7.248327278e+02 7.248327278e+02 nan nan 0.94 1.123513292e+03 1.123513292e+03 nan nan 6.652210727e+02 6.652210727e+02 nan nan 0.96 1.031845970e+03 1.031845970e+03 nan nan 6.109895605e+02 6.109895605e+02 nan nan 0.98 9.475016044e+02 9.475016044e+02 1.617916323e+03 1.617916323e+03 5.613303153e+02 5.613303153e+02 nan nan 1.00 8.643611648e+02 8.643611648e+02 1.478962371e+03 1.478962371e+03 5.117970281e+02 5.117970281e+02 1.521779527e+03 1.521779527e+03 1.02 7.803170752e+02 7.803170752e+02 1.340799209e+03 1.340799209e+03 4.609321262e+02 4.609321262e+02 1.384617188e+03 1.384617188e+03 1.04 6.983761182e+02 6.983761182e+02 1.207335309e+03 1.207335309e+03 4.108198213e+02 4.108198213e+02 1.251886290e+03 1.251886290e+03 1.06 6.205018789e+02 6.205018789e+02 1.081089229e+03 1.081089229e+03 3.628874848e+02 3.628874848e+02 1.126058909e+03 1.126058909e+03 1.08 5.478984654e+02 5.478984654e+02 9.635702758e+02 9.635702758e+02 3.180527462e+02 3.180527462e+02 1.008626952e+03 1.008626952e+03 1.10 4.818401713e+02 4.818401713e+02 8.555505694e+02 8.555505694e+02 2.768431036e+02 2.768431036e+02 9.003653867e+02 9.003653867e+02 1.12 4.225580626e+02 4.225580626e+02 7.572730440e+02 7.572730440e+02 2.394968712e+02 2.394968712e+02 8.015356649e+02 8.015356649e+02 1.14 3.693077204e+02 3.693077204e+02 6.686097226e+02 6.686097226e+02 2.060450991e+02 2.060450991e+02 7.120792459e+02 7.120792459e+02 1.16 3.216060006e+02 3.216060006e+02 5.891814533e+02 5.891814533e+02 1.763760924e+02 1.763760924e+02 6.316890285e+02 6.316890285e+02 1.18 2.790808605e+02 2.790808605e+02 5.184475918e+02 5.184475918e+02 1.502848533e+02 1.502848533e+02 5.597842663e+02 5.597842663e+02 1.20 2.413917519e+02 2.413917519e+02 4.557725451e+02 4.557725451e+02 1.275101324e+02 1.275101324e+02 4.957320826e+02 4.957320826e+02 1.22 2.081946339e+02 2.081946339e+02 4.004744519e+02 4.004744519e+02 1.077615454e+02 1.077615454e+02 4.388787486e+02 4.388787486e+02 1.24 1.791318478e+02 1.791318478e+02 3.518601239e+02 3.518601239e+02 9.073890985e+01 9.073890985e+01 3.885699593e+02 3.885699593e+02 1.26 1.538346577e+02 1.538346577e+02 3.092495313e+02 3.092495313e+02 7.614563884e+01 7.614563884e+01 3.441668047e+02 3.441668047e+02 1.28 1.319311482e+02 1.319311482e+02 2.719923320e+02 2.719923320e+02 6.369764491e+01 6.369764491e+01 3.050576781e+02 3.050576781e+02 1.30 1.130553724e+02 1.130553724e+02 2.394784323e+02 2.394784323e+02 5.312892581e+01 5.312892581e+01 2.706666156e+02 2.706666156e+02 1.32 9.685562047e+01 9.685562047e+01 2.111434850e+02 2.111434850e+02 4.419472860e+01 4.419472860e+01 2.404586119e+02 2.404586119e+02 1.34 8.300088293e+01 8.300088293e+01 1.869071744e+02 1.869071744e+02 3.667297544e+01 3.667297544e+01 2.139424770e+02 2.139424770e+02 1.36 7.118528590e+01 7.118528590e+01 1.666570469e+02 1.666570469e+02 3.036442160e+01 3.036442160e+01 1.906717672e+02 1.906717672e+02 1.38 6.113062213e+01 6.113062213e+01 1.493076638e+02 1.493076638e+02 2.509199209e+01 2.509199209e+01 1.702442422e+02 1.702442422e+02 1.40 5.258729445e+01 5.258729445e+01 1.341382311e+02 1.341382311e+02 2.069966405e+01 2.069966405e+01 1.523002618e+02 1.523002618e+02 1.42 4.533402390e+01 4.533402390e+01 1.206861451e+02 1.206861451e+02 1.705103243e+01 1.705103243e+01 1.365204489e+02 1.365204489e+02 1.44 3.917666096e+01 3.917666096e+01 1.086504388e+02 1.086504388e+02 1.402769196e+01 1.402769196e+01 1.226228787e+02 1.226228787e+02 1.46 3.394640833e+01 3.394640833e+01 9.782882801e+01 9.782882801e+01 1.152754683e+01 1.152754683e+01 1.103600174e+02 1.103600174e+02 1.48 2.949769054e+01 2.949769054e+01 8.807764481e+01 8.807764481e+01 9.463117889e+00 9.463117889e+00 9.956807683e+01 9.956807683e+01 1.50 2.570585997e+01 2.570585997e+01 7.928710136e+01 7.928710136e+01 7.759901010e+00 7.759901010e+00 9.057703836e+01 9.057703836e+01 1.52 2.246488057e+01 2.246488057e+01 7.136661322e+01 7.136661322e+01 6.354814061e+00 6.354814061e+00 8.295584857e+01 8.295584857e+01 1.54 1.968507642e+01 1.968507642e+01 6.423654498e+01 6.423654498e+01 5.194740061e+00 5.194740061e+00 7.624716631e+01 7.624716631e+01 1.56 1.729096738e+01 1.729096738e+01 5.782392844e+01 5.782392844e+01 4.235203148e+00 4.235203148e+00 7.016866160e+01 7.016866160e+01 1.58 1.521924609e+01 1.521924609e+01 5.206052460e+01 5.206052460e+01 3.439187064e+00 3.439187064e+00 6.455266510e+01 6.455266510e+01 1.60 1.341702411e+01 1.341702411e+01 4.688217206e+01 4.688217206e+01 2.776057954e+00 2.776057954e+00 5.930422846e+01 5.930422846e+01 1.62 1.184029303e+01 1.184029303e+01 4.222876808e+01 4.222876808e+01 2.220607962e+00 2.220607962e+00 5.437271152e+01 5.437271152e+01 1.64 1.045257122e+01 1.045257122e+01 3.804448725e+01 3.804448725e+01 1.752213407e+00 1.752213407e+00 4.973295888e+01 4.973295888e+01 1.66 9.223722109e+00 9.223722109e+00 3.427801950e+01 3.427801950e+01 1.354099390e+00 1.354099390e+00 4.537319680e+01 4.537319680e+01 1.68 8.128930212e+00 8.128930212e+00 3.088272131e+01 3.088272131e+01 1.012702774e+00 1.012702774e+00 4.128755041e+01 4.128755041e+01 1.70 7.147818516e+00 7.147818516e+00 2.781663905e+01 2.781663905e+01 7.171234546e-01 7.171234546e-01 3.747167201e+01 3.747167201e+01 1.72 6.263692829e+00 6.263692829e+00 2.504240421e+01 2.504240421e+01 4.586551729e-01 4.586551729e-01 3.392041366e+01 3.392041366e+01 1.74 5.462898834e+00 5.462898834e+00 2.252701968e+01 2.252701968e+01 2.303870178e-01 2.303870178e-01 3.062679773e+01 3.062679773e+01 1.76 4.734277915e+00 4.734277915e+00 2.024154310e+01 2.024154310e+01 2.686799766e-02 2.686799766e-02 2.758177320e+01 2.758177320e+01 1.78 4.068709697e+00 4.068709697e+00 1.816069412e+01 1.816069412e+01 -1.561643665e-01 -1.561643665e-01 2.477442984e+01 2.477442984e+01 1.80 3.458729610e+00 3.458729610e+00 1.626245829e+01 1.626245829e+01 -3.220280659e-01 -3.220280659e-01 2.219238815e+01 2.219238815e+01 1.82 2.898211160e+00 2.898211160e+00 1.452771111e+01 1.452771111e+01 -4.732998553e-01 -4.732998553e-01 1.982226279e+01 1.982226279e+01 1.84 2.382103595e+00 2.382103595e+00 1.293987013e+01 1.293987013e+01 -6.119732590e-01 -6.119732590e-01 1.765013500e+01 1.765013500e+01 1.86 1.906216729e+00 1.906216729e+00 1.148456522e+01 1.148456522e+01 -7.395871636e-01 -7.395871636e-01 1.566196876e+01 1.566196876e+01 1.88 1.467045870e+00 1.467045870e+00 1.014933417e+01 1.014933417e+01 -8.573295938e-01 -8.573295938e-01 1.384395426e+01 1.384395426e+01 1.90 1.061630149e+00 1.061630149e+00 8.923326090e+00 8.923326090e+00 -9.661208751e-01 -9.661208751e-01 1.218276912e+01 1.218276912e+01 1.92 6.874389322e-01 6.874389322e-01 7.797008556e+00 7.797008556e+00 -1.066679496e+00 -1.066679496e+00 1.066576360e+01 1.066576360e+01 1.94 3.422815559e-01 3.422815559e-01 6.761952707e+00 6.761952707e+00 -1.159573655e+00 -1.159573655e+00 9.281079731e+00 9.281079731e+00 1.96 2.423603711e-02 2.423603711e-02 5.810666304e+00 5.810666304e+00 -1.245261213e+00 -1.245261213e+00 8.017700098e+00 8.017700098e+00 1.98 -2.684100088e-01 -2.684100088e-01 4.936451117e+00 4.936451117e+00 -1.324122421e+00 -1.324122421e+00 6.865440121e+00 6.865440121e+00 2.00 -5.372317433e-01 -5.372317433e-01 4.133249709e+00 4.133249709e+00 -1.396502311e+00 -1.396502311e+00 5.814904436e+00 5.814904436e+00 2.02 -7.837122179e-01 -7.837122179e-01 3.395534896e+00 3.395534896e+00 -1.462735577e+00 -1.462735577e+00 4.857448376e+00 4.857448376e+00 2.04 -1.009249996e+00 -1.009249996e+00 2.718254812e+00 2.718254812e+00 -1.523147063e+00 -1.523147063e+00 3.985161510e+00 3.985161510e+00 2.06 -1.215163904e+00 -1.215163904e+00 2.096786825e+00 2.096786825e+00 -1.578050844e+00 -1.578050844e+00 3.190836652e+00 3.190836652e+00 2.08 -1.402697502e+00 -1.402697502e+00 1.526896251e+00 1.526896251e+00 -1.627749563e+00 -1.627749563e+00 2.467927549e+00 2.467927549e+00 2.10 -1.573023214e+00 -1.573023214e+00 1.004699495e+00 1.004699495e+00 -1.672533919e+00 -1.672533919e+00 1.810497860e+00 1.810497860e+00 2.12 -1.727246327e+00 -1.727246327e+00 5.266308757e-01 5.266308757e-01 -1.712682405e+00 -1.712682405e+00 1.213147626e+00 1.213147626e+00 2.14 -1.866408712e+00 -1.866408712e+00 8.941294444e-02 8.941294444e-02 -1.748461153e+00 -1.748461153e+00 6.709452702e-01 6.709452702e-01 2.16 -1.991492308e+00 -1.991492308e+00 -3.099744906e-01 -3.099744906e-01 -1.780123865e+00 -1.780123865e+00 1.793822018e-01 1.793822018e-01 2.18 -2.103422490e+00 -2.103422490e+00 -6.743223315e-01 -6.743223315e-01 -1.807911916e+00 -1.807911916e+00 -2.656668635e-01 -2.656668635e-01 2.20 -2.203071173e+00 -2.203071173e+00 -1.006190865e+00 -1.006190865e+00 -1.832054446e+00 -1.832054446e+00 -6.679795484e-01 -6.679795484e-01 2.22 -2.291259766e+00 -2.291259766e+00 -1.307939692e+00 -1.307939692e+00 -1.852768566e+00 -1.852768566e+00 -1.031017952e+00 -1.031017952e+00 2.24 -2.368761995e+00 -2.368761995e+00 -1.581748007e+00 -1.581748007e+00 -1.870259638e+00 -1.870259638e+00 -1.357957657e+00 -1.357957657e+00 2.26 -2.436306514e+00 -2.436306514e+00 -1.829630689e+00 -1.829630689e+00 -1.884721554e+00 -1.884721554e+00 -1.651713800e+00 -1.651713800e+00 2.28 -2.494579407e+00 -2.494579407e+00 -2.053452800e+00 -2.053452800e+00 -1.896337104e+00 -1.896337104e+00 -1.914964645e+00 -1.914964645e+00 2.30 -2.544226553e+00 -2.544226553e+00 -2.254942590e+00 -2.254942590e+00 -1.905278388e+00 -1.905278388e+00 -2.150172837e+00 -2.150172837e+00 2.32 -2.585855832e+00 -2.585855832e+00 -2.435703160e+00 -2.435703160e+00 -1.911707225e+00 -1.911707225e+00 -2.359604549e+00 -2.359604549e+00 2.34 -2.620039244e+00 -2.620039244e+00 -2.597222999e+00 -2.597222999e+00 -1.915775623e+00 -1.915775623e+00 -2.545346823e+00 -2.545346823e+00 2.36 -2.647314892e+00 -2.647314892e+00 -2.740885464e+00 -2.740885464e+00 -1.917626224e+00 -1.917626224e+00 -2.709323212e+00 -2.709323212e+00 2.38 -2.668188853e+00 -2.668188853e+00 -2.867977313e+00 -2.867977313e+00 -1.917392712e+00 -1.917392712e+00 -2.853307909e+00 -2.853307909e+00 2.40 -2.683136966e+00 -2.683136966e+00 -2.979696465e+00 -2.979696465e+00 -1.915200179e+00 -1.915200179e+00 -2.978940603e+00 -2.978940603e+00 2.42 -2.692606501e+00 -2.692606501e+00 -3.077158973e+00 -3.077158973e+00 -1.911165377e+00 -1.911165377e+00 -3.087742549e+00 -3.087742549e+00 2.44 -2.697017749e+00 -2.697017749e+00 -3.161405366e+00 -3.161405366e+00 -1.905396879e+00 -1.905396879e+00 -3.181113570e+00 -3.181113570e+00 2.46 -2.696765653e+00 -2.696765653e+00 -3.233406579e+00 -3.233406579e+00 -1.897995229e+00 -1.897995229e+00 -3.260345603e+00 -3.260345603e+00 2.48 -2.692223173e+00 -2.692223173e+00 -3.294071774e+00 -3.294071774e+00 -1.889054239e+00 -1.889054239e+00 -3.326636085e+00 -3.326636085e+00 2.50 -2.683741846e+00 -2.683741846e+00 -3.344252039e+00 -3.344252039e+00 -1.878660437e+00 -1.878660437e+00 -3.381095044e+00 -3.381095044e+00 2.52 -2.671651118e+00 -2.671651118e+00 -3.384742142e+00 -3.384742142e+00 -1.866891815e+00 -1.866891815e+00 -3.424749926e+00 -3.424749926e+00 2.54 -2.656259564e+00 -2.656259564e+00 -3.416284491e+00 -3.416284491e+00 -1.853817967e+00 -1.853817967e+00 -3.458552252e+00 -3.458552252e+00 2.56 -2.637856108e+00 -2.637856108e+00 -3.439572828e+00 -3.439572828e+00 -1.839500425e+00 -1.839500425e+00 -3.483383720e+00 -3.483383720e+00 2.58 -2.616711164e+00 -2.616711164e+00 -3.455255582e+00 -3.455255582e+00 -1.823993170e+00 -1.823993170e+00 -3.500061717e+00 -3.500061717e+00 2.60 -2.593077712e+00 -2.593077712e+00 -3.463938912e+00 -3.463938912e+00 -1.807343302e+00 -1.807343302e+00 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