# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Zhou-X-W-Foster-M-E-Sills-R-B--Fe-Ni-Cr # implementation = 2018--Zhou-X-W--Fe-Ni-Cr--LAMMPS--ipr2 # composition = CrNi # 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 2022-05-24 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 4.062471219e+02 4.062471219e+02 nan nan 0.80 nan nan nan nan 3.678477941e+02 3.678477941e+02 nan nan 0.82 nan nan nan nan 3.335424055e+02 3.335424055e+02 nan nan 0.84 nan nan nan nan 3.027892825e+02 3.027892825e+02 nan nan 0.86 nan nan nan nan 2.750973525e+02 2.750973525e+02 nan nan 0.88 nan nan nan nan 2.501214073e+02 2.501214073e+02 nan nan 0.90 3.844883508e+02 3.844883508e+02 nan nan 2.275992391e+02 2.275992391e+02 nan nan 0.92 3.510556680e+02 3.510556680e+02 nan nan 2.072871836e+02 2.072871836e+02 nan nan 0.94 3.207939677e+02 3.207939677e+02 nan nan 1.889227300e+02 1.889227300e+02 nan nan 0.96 2.933755493e+02 2.933755493e+02 nan nan 1.722830528e+02 1.722830528e+02 nan nan 0.98 2.684458631e+02 2.684458631e+02 nan nan 1.571919343e+02 1.571919343e+02 nan nan 1.00 2.457267034e+02 2.457267034e+02 3.469489109e+02 3.469489109e+02 1.434836804e+02 1.434836804e+02 3.704779074e+02 3.704779074e+02 1.02 2.250049251e+02 2.250049251e+02 3.187521532e+02 3.187521532e+02 1.310205111e+02 1.310205111e+02 3.406375216e+02 3.406375216e+02 1.04 2.061052798e+02 2.061052798e+02 2.929867596e+02 2.929867596e+02 1.197130321e+02 1.197130321e+02 3.133483862e+02 3.133483862e+02 1.06 1.888574226e+02 1.888574226e+02 2.694267419e+02 2.694267419e+02 1.094597270e+02 1.094597270e+02 2.883341274e+02 2.883341274e+02 1.08 1.730796235e+02 1.730796235e+02 2.478100959e+02 2.478100959e+02 1.001129907e+02 1.001129907e+02 2.653860854e+02 2.653860854e+02 1.10 1.586135250e+02 1.586135250e+02 2.279156360e+02 2.279156360e+02 9.155009900e+01 9.155009900e+01 2.443451250e+02 2.443451250e+02 1.12 1.453371926e+02 1.453371926e+02 2.096108057e+02 2.096108057e+02 8.370154942e+01 8.370154942e+01 2.250389057e+02 2.250389057e+02 1.14 1.331445343e+02 1.331445343e+02 1.928106647e+02 1.928106647e+02 7.651369377e+01 7.651369377e+01 2.072826039e+02 2.072826039e+02 1.16 1.219406746e+02 1.219406746e+02 1.774067286e+02 1.774067286e+02 6.993133432e+01 6.993133432e+01 1.909273401e+02 1.909273401e+02 1.18 1.116585907e+02 1.116585907e+02 1.632510091e+02 1.632510091e+02 6.390224768e+01 6.390224768e+01 1.758655482e+02 1.758655482e+02 1.20 1.022565778e+02 1.022565778e+02 1.502095832e+02 1.502095832e+02 5.837966371e+01 5.837966371e+01 1.619979037e+02 1.619979037e+02 1.22 9.367580719e+01 9.367580719e+01 1.381889438e+02 1.381889438e+02 5.332034911e+01 5.332034911e+01 1.492161446e+02 1.492161446e+02 1.24 8.582049121e+01 8.582049121e+01 1.271152640e+02 1.271152640e+02 4.868470608e+01 4.868470608e+01 1.374188572e+02 1.374188572e+02 1.26 7.859627740e+01 7.859627740e+01 1.169192990e+02 1.169192990e+02 4.443933496e+01 4.443933496e+01 1.265277534e+02 1.265277534e+02 1.28 7.193985321e+01 7.193985321e+01 1.075323978e+02 1.075323978e+02 4.055434333e+01 4.055434333e+01 1.164775268e+02 1.164775268e+02 1.30 6.580708536e+01 6.580708536e+01 9.888217105e+01 9.888217105e+01 3.699627059e+01 3.699627059e+01 1.072000884e+02 1.072000884e+02 1.32 6.015712957e+01 6.015712957e+01 9.089540525e+01 9.089540525e+01 3.372861861e+01 3.372861861e+01 9.862723556e+01 9.862723556e+01 1.34 5.495062454e+01 5.495062454e+01 8.350755952e+01 8.350755952e+01 3.071956972e+01 3.071956972e+01 9.070002023e+01 9.070002023e+01 1.36 5.015207318e+01 5.015207318e+01 7.666624756e+01 7.666624756e+01 2.794496410e+01 2.794496410e+01 8.336835487e+01 8.336835487e+01 1.38 4.572975064e+01 4.572975064e+01 7.032753672e+01 7.032753672e+01 2.538551899e+01 2.538551899e+01 7.658629117e+01 7.658629117e+01 1.40 4.165407335e+01 4.165407335e+01 6.445263391e+01 6.445263391e+01 2.302465368e+01 2.302465368e+01 7.031109080e+01 7.031109080e+01 1.42 3.789723473e+01 3.789723473e+01 5.900797953e+01 5.900797953e+01 2.084807776e+01 2.084807776e+01 6.450421347e+01 6.450421347e+01 1.44 3.443484186e+01 3.443484186e+01 5.396674379e+01 5.396674379e+01 1.884360990e+01 1.884360990e+01 5.913160970e+01 5.913160970e+01 1.46 3.124649223e+01 3.124649223e+01 4.930749227e+01 4.930749227e+01 1.700024810e+01 1.700024810e+01 5.416327862e+01 5.416327862e+01 1.48 2.831263833e+01 2.831263833e+01 4.500811024e+01 4.500811024e+01 1.530648006e+01 1.530648006e+01 4.957087600e+01 4.957087600e+01 1.50 2.561104293e+01 2.561104293e+01 4.104056296e+01 4.104056296e+01 1.375062371e+01 1.375062371e+01 4.532460795e+01 4.532460795e+01 1.52 2.311784530e+01 2.311784530e+01 3.737313310e+01 3.737313310e+01 1.232117057e+01 1.232117057e+01 4.139408982e+01 4.139408982e+01 1.54 2.081178679e+01 2.081178679e+01 3.397723308e+01 3.397723308e+01 1.100729129e+01 1.100729129e+01 3.775265681e+01 3.775265681e+01 1.56 1.867630738e+01 1.867630738e+01 3.083084373e+01 3.083084373e+01 9.799186508e+00 9.799186508e+00 3.437928611e+01 3.437928611e+01 1.58 1.669850047e+01 1.669850047e+01 2.791697754e+01 2.791697754e+01 8.688174361e+00 8.688174361e+00 3.125649897e+01 3.125649897e+01 1.60 1.486760304e+01 1.486760304e+01 2.522112088e+01 2.522112088e+01 7.666596233e+00 7.666596233e+00 2.836756120e+01 2.836756120e+01 1.62 1.317438593e+01 1.317438593e+01 2.273001546e+01 2.273001546e+01 6.727709421e+00 6.727709421e+00 2.569526799e+01 2.569526799e+01 1.64 1.161089143e+01 1.161089143e+01 2.043122217e+01 2.043122217e+01 5.865553728e+00 5.865553728e+00 2.322222773e+01 2.322222773e+01 1.66 1.017027884e+01 1.017027884e+01 1.831257144e+01 1.831257144e+01 5.074447312e+00 5.074447312e+00 2.093215726e+01 2.093215726e+01 1.68 8.846179449e+00 8.846179449e+00 1.636140770e+01 1.636140770e+01 4.348462543e+00 4.348462543e+00 1.881148853e+01 1.881148853e+01 1.70 7.631803815e+00 7.631803815e+00 1.456408960e+01 1.456408960e+01 3.681253664e+00 3.681253664e+00 1.684976256e+01 1.684976256e+01 1.72 6.520264685e+00 6.520264685e+00 1.290645394e+01 1.290645394e+01 3.066299303e+00 3.066299303e+00 1.503778702e+01 1.503778702e+01 1.74 5.504703873e+00 5.504703873e+00 1.137553118e+01 1.137553118e+01 2.498287342e+00 2.498287342e+00 1.336498583e+01 1.336498583e+01 1.76 4.578477684e+00 4.578477684e+00 9.961572374e+00 9.961572374e+00 1.974851627e+00 1.974851627e+00 1.181877612e+01 1.181877612e+01 1.78 3.735259727e+00 3.735259727e+00 8.658362789e+00 8.658362789e+00 1.496607262e+00 1.496607262e+00 1.038666129e+01 1.038666129e+01 1.80 2.969043205e+00 2.969043205e+00 7.460761436e+00 7.460761436e+00 1.064500569e+00 1.064500569e+00 9.058674788e+00 9.058674788e+00 1.82 2.274070124e+00 2.274070124e+00 6.361525175e+00 6.361525175e+00 6.763612022e-01 6.763612022e-01 7.827865708e+00 7.827865708e+00 1.84 1.644757332e+00 1.644757332e+00 5.350362103e+00 5.350362103e+00 3.259788615e-01 3.259788615e-01 6.689041094e+00 6.689041094e+00 1.86 1.075682920e+00 1.075682920e+00 4.415765952e+00 4.415765952e+00 5.625503289e-03 5.625503289e-03 5.637384161e+00 5.637384161e+00 1.88 5.616683582e-01 5.616683582e-01 3.548616144e+00 3.548616144e+00 -2.905613544e-01 -2.905613544e-01 4.668126980e+00 4.668126980e+00 1.90 9.771233071e-02 9.771233071e-02 2.743437974e+00 2.743437974e+00 -5.652354248e-01 -5.652354248e-01 3.775952417e+00 3.775952417e+00 1.92 -3.211619249e-01 -3.211619249e-01 1.997356938e+00 1.997356938e+00 -8.188332080e-01 -8.188332080e-01 2.955485587e+00 2.955485587e+00 1.94 -7.000114364e-01 -7.000114364e-01 1.308431711e+00 1.308431711e+00 -1.051212114e+00 -1.051212114e+00 2.201798739e+00 2.201798739e+00 1.96 -1.043923553e+00 -1.043923553e+00 6.746518822e-01 6.746518822e-01 -1.262606289e+00 -1.262606289e+00 1.510698481e+00 1.510698481e+00 1.98 -1.357904039e+00 -1.357904039e+00 9.370894898e-02 9.370894898e-02 -1.453773960e+00 -1.453773960e+00 8.786315816e-01 8.786315816e-01 2.00 -1.646181690e+00 -1.646181690e+00 -4.369168761e-01 -4.369168761e-01 -1.625803995e+00 -1.625803995e+00 3.021448545e-01 3.021448545e-01 2.02 -1.911263789e+00 -1.911263789e+00 -9.198553039e-01 -9.198553039e-01 -1.779917888e+00 -1.779917888e+00 -2.227493908e-01 -2.227493908e-01 2.04 -2.153496005e+00 -2.153496005e+00 -1.357789428e+00 -1.357789428e+00 -1.917361788e+00 -1.917361788e+00 -7.007533802e-01 -7.007533802e-01 2.06 -2.371782504e+00 -2.371782504e+00 -1.753366477e+00 -1.753366477e+00 -2.039356920e+00 -2.039356920e+00 -1.136809054e+00 -1.136809054e+00 2.08 -2.565318941e+00 -2.565318941e+00 -2.109186196e+00 -2.109186196e+00 -2.147083149e+00 -2.147083149e+00 -1.535296601e+00 -1.535296601e+00 2.10 -2.735203690e+00 -2.735203690e+00 -2.427791548e+00 -2.427791548e+00 -2.241668925e+00 -2.241668925e+00 -1.899479268e+00 -1.899479268e+00 2.12 -2.884703059e+00 -2.884703059e+00 -2.711644049e+00 -2.711644049e+00 -2.324183847e+00 -2.324183847e+00 -2.231447899e+00 -2.231447899e+00 2.14 -3.018006765e+00 -3.018006765e+00 -2.963059825e+00 -2.963059825e+00 -2.395630636e+00 -2.395630636e+00 -2.532573986e+00 -2.532573986e+00 2.16 -3.138518854e+00 -3.138518854e+00 -3.184212082e+00 -3.184212082e+00 -2.456938761e+00 -2.456938761e+00 -2.804103998e+00 -2.804103998e+00 2.18 -3.247913755e+00 -3.247913755e+00 -3.377247782e+00 -3.377247782e+00 -2.508964534e+00 -2.508964534e+00 -3.047557751e+00 -3.047557751e+00 2.20 -3.346340176e+00 -3.346340176e+00 -3.544313428e+00 -3.544313428e+00 -2.552500839e+00 -2.552500839e+00 -3.264797994e+00 -3.264797994e+00 2.22 -3.433262562e+00 -3.433262562e+00 -3.687570629e+00 -3.687570629e+00 -2.588296579e+00 -2.588296579e+00 -3.457804412e+00 -3.457804412e+00 2.24 -3.508234505e+00 -3.508234505e+00 -3.809205605e+00 -3.809205605e+00 -2.617081912e+00 -2.617081912e+00 -3.628478044e+00 -3.628478044e+00 2.26 -3.571249219e+00 -3.571249219e+00 -3.911415298e+00 -3.911415298e+00 -2.639587101e+00 -2.639587101e+00 -3.778455852e+00 -3.778455852e+00 2.28 -3.622742389e+00 -3.622742389e+00 -3.996389607e+00 -3.996389607e+00 -2.656555744e+00 -2.656555744e+00 -3.909076147e+00 -3.909076147e+00 2.30 -3.663435328e+00 -3.663435328e+00 -4.066276853e+00 -4.066276853e+00 -2.668741949e+00 -2.668741949e+00 -4.021476294e+00 -4.021476294e+00 2.32 -3.694176652e+00 -3.694176652e+00 -4.123151073e+00 -4.123151073e+00 -2.676895912e+00 -2.676895912e+00 -4.116723121e+00 -4.116723121e+00 2.34 -3.715836546e+00 -3.715836546e+00 -4.168986434e+00 -4.168986434e+00 -2.681740085e+00 -2.681740085e+00 -4.195903831e+00 -4.195903831e+00 2.36 -3.729255108e+00 -3.729255108e+00 -4.205643337e+00 -4.205643337e+00 -2.683941821e+00 -2.683941821e+00 -4.260160331e+00 -4.260160331e+00 2.38 -3.735224666e+00 -3.735224666e+00 -4.234857270e+00 -4.234857270e+00 -2.684087787e+00 -2.684087787e+00 -4.310687238e+00 -4.310687238e+00 2.40 -3.734494921e+00 -3.734494921e+00 -4.258205987e+00 -4.258205987e+00 -2.682661808e+00 -2.682661808e+00 -4.348713518e+00 -4.348713518e+00 2.42 -3.727782867e+00 -3.727782867e+00 -4.277031164e+00 -4.277031164e+00 -2.680031663e+00 -2.680031663e+00 -4.375482204e+00 -4.375482204e+00 2.44 -3.715781324e+00 -3.715781324e+00 -4.292302793e+00 -4.292302793e+00 -2.676443032e+00 -2.676443032e+00 -4.392230383e+00 -4.392230383e+00 2.46 -3.699161010e+00 -3.699161010e+00 -4.304462211e+00 -4.304462211e+00 -2.672022095e+00 -2.672022095e+00 -4.400165778e+00 -4.400165778e+00 2.48 -3.678565681e+00 -3.678565681e+00 -4.313327937e+00 -4.313327937e+00 -2.666786129e+00 -2.666786129e+00 -4.400446975e+00 -4.400446975e+00 2.50 -3.654603212e+00 -3.654603212e+00 -4.318162944e+00 -4.318162944e+00 -2.660661665e+00 -2.660661665e+00 -4.394162707e+00 -4.394162707e+00 2.52 -3.627838739e+00 -3.627838739e+00 -4.317944251e+00 -4.317944251e+00 -2.653507619e+00 -2.653507619e+00 -4.382316095e+00 -4.382316095e+00 2.54 -3.598784272e+00 -3.598784272e+00 -4.311766759e+00 -4.311766759e+00 -2.645143331e+00 -2.645143331e+00 -4.365814398e+00 -4.365814398e+00 2.56 -3.567899684e+00 -3.567899684e+00 -4.299211432e+00 -4.299211432e+00 -2.635377309e+00 -2.635377309e+00 -4.345465216e+00 -4.345465216e+00 2.58 -3.535592169e+00 -3.535592169e+00 -4.280506144e+00 -4.280506144e+00 -2.624034605e+00 -2.624034605e+00 -4.321978832e+00 -4.321978832e+00 2.60 -3.502219742e+00 -3.502219742e+00 -4.256413973e+00 -4.256413973e+00 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