# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Fe-Ni-Al # implementation = 2025--Sharifi-H--Fe-Ni-Al--LAMMPS--ipr1 # composition = AlNi # 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 4.521217645e+02 4.521217645e+02 nan nan 0.80 nan nan nan nan 4.132158383e+02 4.132158383e+02 nan nan 0.82 nan nan nan nan 3.781684027e+02 3.781684027e+02 nan nan 0.84 nan nan nan nan 3.459508329e+02 3.459508329e+02 nan nan 0.86 nan nan nan nan 3.152545127e+02 3.152545127e+02 nan nan 0.88 nan nan nan nan 2.863733431e+02 2.863733431e+02 nan nan 0.90 4.360290596e+02 4.360290596e+02 nan nan 2.595028577e+02 2.595028577e+02 nan nan 0.92 3.936043131e+02 3.936043131e+02 nan nan 2.347192752e+02 2.347192752e+02 nan nan 0.94 3.548673162e+02 3.548673162e+02 nan nan 2.120156464e+02 2.120156464e+02 nan nan 0.96 3.196822716e+02 3.196822716e+02 nan nan 1.913287559e+02 1.913287559e+02 nan nan 0.98 2.878563883e+02 2.878563883e+02 5.120582782e+02 5.120582782e+02 1.725593066e+02 1.725593066e+02 nan nan 1.00 2.591632786e+02 2.591632786e+02 4.649346123e+02 4.649346123e+02 1.555865765e+02 1.555865765e+02 4.810779855e+02 4.810779855e+02 1.02 2.333600294e+02 2.333600294e+02 4.219999558e+02 4.219999558e+02 1.402789259e+02 1.402789259e+02 4.392195213e+02 4.392195213e+02 1.04 2.101994164e+02 2.101994164e+02 3.829632220e+02 3.829632220e+02 1.265007959e+02 1.265007959e+02 4.009816866e+02 4.009816866e+02 1.06 1.894384427e+02 1.894384427e+02 3.475302510e+02 3.475302510e+02 1.141174146e+02 1.141174146e+02 3.660869593e+02 3.660869593e+02 1.08 1.708441955e+02 1.708441955e+02 3.154115110e+02 3.154115110e+02 1.029984788e+02 1.029984788e+02 3.342664020e+02 3.342664020e+02 1.10 1.541975307e+02 1.541975307e+02 2.863273868e+02 2.863273868e+02 9.302060581e+01 9.302060581e+01 3.052636949e+02 3.052636949e+02 1.12 1.392951900e+02 1.392951900e+02 2.600116674e+02 2.600116674e+02 8.406859028e+01 8.406859028e+01 2.788374964e+02 2.788374964e+02 1.14 1.259506721e+02 1.259506721e+02 2.362137012e+02 2.362137012e+02 7.603611131e+01 7.603611131e+01 2.547626302e+02 2.547626302e+02 1.16 1.139941618e+02 1.139941618e+02 2.146995625e+02 2.146995625e+02 6.882596618e+01 6.882596618e+01 2.328304503e+02 2.328304503e+02 1.18 1.032721602e+02 1.032721602e+02 1.952525029e+02 1.952525029e+02 6.234995669e+01 6.234995669e+01 2.128486536e+02 2.128486536e+02 1.20 9.364684597e+01 9.364684597e+01 1.776728855e+02 1.776728855e+02 5.652854250e+01 5.652854250e+01 1.946407246e+02 1.946407246e+02 1.22 8.499510864e+01 8.499510864e+01 1.617777527e+02 1.617777527e+02 5.129034460e+01 5.129034460e+01 1.780451503e+02 1.780451503e+02 1.24 7.720741699e+01 7.720741699e+01 1.474001482e+02 1.474001482e+02 4.657156534e+01 4.657156534e+01 1.629145078e+02 1.629145078e+02 1.26 7.018667002e+01 7.018667002e+01 1.343882741e+02 1.343882741e+02 4.231536693e+01 4.231536693e+01 1.491144884e+02 1.491144884e+02 1.28 6.384703615e+01 6.384703615e+01 1.226045504e+02 1.226045504e+02 3.847124132e+01 3.847124132e+01 1.365229073e+02 1.365229073e+02 1.30 5.811282065e+01 5.811282065e+01 1.119246280e+02 1.119246280e+02 3.499436246e+01 3.499436246e+01 1.250287329e+02 1.250287329e+02 1.32 5.291738391e+01 5.291738391e+01 1.022363855e+02 1.022363855e+02 3.184460105e+01 3.184460105e+01 1.145311515e+02 1.145311515e+02 1.34 4.820212967e+01 4.820212967e+01 9.343893745e+01 9.343893745e+01 2.898624346e+01 2.898624346e+01 1.049386843e+02 1.049386843e+02 1.36 4.391557284e+01 4.391557284e+01 8.544167464e+01 8.544167464e+01 2.638785429e+01 2.638785429e+01 9.616836206e+01 9.616836206e+01 1.38 4.001248868e+01 4.001248868e+01 7.816334380e+01 7.816334380e+01 2.402177330e+01 2.402177330e+01 8.814495887e+01 8.814495887e+01 1.40 3.645314609e+01 3.645314609e+01 7.153117988e+01 7.153117988e+01 2.186365548e+01 2.186365548e+01 8.080028501e+01 8.080028501e+01 1.42 3.320262110e+01 3.320262110e+01 6.548009332e+01 6.548009332e+01 1.989206095e+01 1.989206095e+01 7.407253686e+01 7.407253686e+01 1.44 3.023012736e+01 3.023012736e+01 5.995191417e+01 5.995191417e+01 1.808809120e+01 1.808809120e+01 6.790570746e+01 6.790570746e+01 1.46 2.750820101e+01 2.750820101e+01 5.489469370e+01 5.489469370e+01 1.643506766e+01 1.643506766e+01 6.224904908e+01 6.224904908e+01 1.48 2.501241072e+01 2.501241072e+01 5.026206474e+01 5.026206474e+01 1.491825014e+01 1.491825014e+01 5.705658334e+01 5.705658334e+01 1.50 2.272108799e+01 2.272108799e+01 4.601266049e+01 4.601266049e+01 1.352459170e+01 1.352459170e+01 5.228665324e+01 5.228665324e+01 1.52 2.061498608e+01 2.061498608e+01 4.210958408e+01 4.210958408e+01 1.224252377e+01 1.224252377e+01 4.790150452e+01 4.790150452e+01 1.54 1.867698104e+01 1.867698104e+01 3.851992760e+01 3.851992760e+01 1.106176886e+01 1.106176886e+01 4.386691872e+01 4.386691872e+01 1.56 1.689181115e+01 1.689181115e+01 3.521433805e+01 3.521433805e+01 9.973177850e+00 9.973177850e+00 4.015188599e+01 4.015188599e+01 1.58 1.524585013e+01 1.524585013e+01 3.216662767e+01 3.216662767e+01 8.968589147e+00 8.968589147e+00 3.672830843e+01 3.672830843e+01 1.60 1.372690932e+01 1.372690932e+01 2.935342405e+01 2.935342405e+01 8.040706411e+00 8.040706411e+00 3.357073009e+01 3.357073009e+01 1.62 1.232406418e+01 1.232406418e+01 2.675385718e+01 2.675385718e+01 7.182992951e+00 7.182992951e+00 3.065609198e+01 3.065609198e+01 1.64 1.102750383e+01 1.102750383e+01 2.434928030e+01 2.434928030e+01 6.389580305e+00 6.389580305e+00 2.796350934e+01 2.796350934e+01 1.66 9.828401481e+00 9.828401481e+00 2.212302085e+01 2.212302085e+01 5.655179800e+00 5.655179800e+00 2.547406896e+01 2.547406896e+01 1.68 8.718802162e+00 8.718802162e+00 2.006015948e+01 2.006015948e+01 4.975047001e+00 4.975047001e+00 2.317064511e+01 2.317064511e+01 1.70 7.691524889e+00 7.691524889e+00 1.814733356e+01 1.814733356e+01 4.344885668e+00 4.344885668e+00 2.103773210e+01 2.103773210e+01 1.72 6.740077473e+00 6.740077473e+00 1.637256299e+01 1.637256299e+01 3.760804053e+00 3.760804053e+00 1.906129239e+01 1.906129239e+01 1.74 5.858582312e+00 5.858582312e+00 1.472509573e+01 1.472509573e+01 3.219281207e+00 3.219281207e+00 1.722861889e+01 1.722861889e+01 1.76 5.041711450e+00 5.041711450e+00 1.319524784e+01 1.319524784e+01 2.717123039e+00 2.717123039e+00 1.552820951e+01 1.552820951e+01 1.78 4.284629762e+00 4.284629762e+00 1.177421670e+01 1.177421670e+01 2.251425738e+00 2.251425738e+00 1.394964800e+01 1.394964800e+01 1.80 3.582945092e+00 3.582945092e+00 1.045395774e+01 1.045395774e+01 1.819538297e+00 1.819538297e+00 1.248348504e+01 1.248348504e+01 1.82 2.932664325e+00 2.932664325e+00 9.227127241e+00 9.227127241e+00 1.419047853e+00 1.419047853e+00 1.112116728e+01 1.112116728e+01 1.84 2.330154649e+00 2.330154649e+00 8.087025361e+00 8.087025361e+00 1.047759980e+00 1.047759980e+00 9.854958798e+00 9.854958798e+00 1.86 1.772109267e+00 1.772109267e+00 7.027538938e+00 7.027538938e+00 7.036778454e-01 7.036778454e-01 8.677864485e+00 8.677864485e+00 1.88 1.255516861e+00 1.255516861e+00 6.043089953e+00 6.043089953e+00 3.849837034e-01 3.849837034e-01 7.583559138e+00 7.583559138e+00 1.90 7.776344255e-01 7.776344255e-01 5.128589099e+00 5.128589099e+00 9.002246337e-02 9.002246337e-02 6.566320705e+00 6.566320705e+00 1.92 3.359629203e-01 3.359629203e-01 4.279393719e+00 4.279393719e+00 -1.827130117e-01 -1.827130117e-01 5.620972018e+00 5.620972018e+00 1.94 -7.177779170e-02 -7.177779170e-02 3.491265336e+00 3.491265336e+00 -4.345972235e-01 -4.345972235e-01 4.742823302e+00 4.742823302e+00 1.96 -4.476981825e-01 -4.476981825e-01 2.760293796e+00 2.760293796e+00 -6.669036059e-01 -6.669036059e-01 3.927568747e+00 3.927568747e+00 1.98 -7.937789697e-01 -7.937789697e-01 2.082829363e+00 2.082829363e+00 -8.808299928e-01 -8.808299928e-01 3.171190851e+00 3.171190851e+00 2.00 -1.111881725e+00 -1.111881725e+00 1.455458766e+00 1.455458766e+00 -1.077504660e+00 -1.077504660e+00 2.469932395e+00 2.469932395e+00 2.02 -1.403756486e+00 -1.403756486e+00 8.749888380e-01 8.749888380e-01 -1.257990470e+00 -1.257990470e+00 1.820275901e+00 1.820275901e+00 2.04 -1.671048828e+00 -1.671048828e+00 3.384336144e-01 3.384336144e-01 -1.423287655e+00 -1.423287655e+00 1.218930310e+00 1.218930310e+00 2.06 -1.915306424e+00 -1.915306424e+00 -1.569842396e-01 -1.569842396e-01 -1.574329734e+00 -1.574329734e+00 6.628321242e-01 6.628321242e-01 2.08 -2.137985131e+00 -2.137985131e+00 -6.138593838e-01 -6.138593838e-01 -1.711993393e+00 -1.711993393e+00 1.491190932e-01 1.491190932e-01 2.10 -2.340454664e+00 -2.340454664e+00 -1.034625840e+00 -1.034625840e+00 -1.837106675e+00 -1.837106675e+00 -3.248922792e-01 -3.248922792e-01 2.12 -2.524003869e+00 -2.524003869e+00 -1.421567443e+00 -1.421567443e+00 -1.950451593e+00 -1.950451593e+00 -7.617178562e-01 -7.617178562e-01 2.14 -2.689845633e+00 -2.689845633e+00 -1.776827492e+00 -1.776827492e+00 -2.052766586e+00 -2.052766586e+00 -1.163717904e+00 -1.163717904e+00 2.16 -2.839121479e+00 -2.839121479e+00 -2.102417739e+00 -2.102417739e+00 -2.144748828e+00 -2.144748828e+00 -1.533105689e+00 -1.533105689e+00 2.18 -2.972905836e+00 -2.972905836e+00 -2.400220923e+00 -2.400220923e+00 -2.227056411e+00 -2.227056411e+00 -1.871955940e+00 -1.871955940e+00 2.20 -3.092210037e+00 -3.092210037e+00 -2.671992633e+00 -2.671992633e+00 -2.300310434e+00 -2.300310434e+00 -2.182216392e+00 -2.182216392e+00 2.22 -3.197986061e+00 -3.197986061e+00 -2.919382576e+00 -2.919382576e+00 -2.365096965e+00 -2.365096965e+00 -2.465716654e+00 -2.465716654e+00 2.24 -3.291130019e+00 -3.291130019e+00 -3.143942986e+00 -3.143942986e+00 -2.421968901e+00 -2.421968901e+00 -2.724175460e+00 -2.724175460e+00 2.26 -3.372485438e+00 -3.372485438e+00 -3.347134423e+00 -3.347134423e+00 -2.471447740e+00 -2.471447740e+00 -2.959207465e+00 -2.959207465e+00 2.28 -3.442846318e+00 -3.442846318e+00 -3.530331211e+00 -3.530331211e+00 -2.514025256e+00 -2.514025256e+00 -3.172329596e+00 -3.172329596e+00 2.30 -3.502960011e+00 -3.502960011e+00 -3.694826538e+00 -3.694826538e+00 -2.550165089e+00 -2.550165089e+00 -3.364966999e+00 -3.364966999e+00 2.32 -3.553529920e+00 -3.553529920e+00 -3.841837247e+00 -3.841837247e+00 -2.580304253e+00 -2.580304253e+00 -3.538458623e+00 -3.538458623e+00 2.34 -3.595218024e+00 -3.595218024e+00 -3.972508332e+00 -3.972508332e+00 -2.604854571e+00 -2.604854571e+00 -3.694062446e+00 -3.694062446e+00 2.36 -3.628647260e+00 -3.628647260e+00 -4.087917160e+00 -4.087917160e+00 -2.624204026e+00 -2.624204026e+00 -3.832960372e+00 -3.832960372e+00 2.38 -3.654403757e+00 -3.654403757e+00 -4.189077439e+00 -4.189077439e+00 -2.638718056e+00 -2.638718056e+00 -3.956262834e+00 -3.956262834e+00 2.40 -3.673038934e+00 -3.673038934e+00 -4.276942941e+00 -4.276942941e+00 -2.648740767e+00 -2.648740767e+00 -4.065013094e+00 -4.065013094e+00 2.42 -3.685071476e+00 -3.685071476e+00 -4.352411003e+00 -4.352411003e+00 -2.654596102e+00 -2.654596102e+00 -4.160189423e+00 -4.160189423e+00 2.44 -3.690989196e+00 -3.690989196e+00 -4.416325822e+00 -4.416325822e+00 -2.656588931e+00 -2.656588931e+00 -4.242704375e+00 -4.242704375e+00 2.46 -3.691250782e+00 -3.691250782e+00 -4.469481542e+00 -4.469481542e+00 -2.655006101e+00 -2.655006101e+00 -4.313414845e+00 -4.313414845e+00 2.48 -3.686292001e+00 -3.686292001e+00 -4.512631224e+00 -4.512631224e+00 -2.650120452e+00 -2.650120452e+00 -4.373133109e+00 -4.373133109e+00 2.50 -3.676569402e+00 -3.676569402e+00 -4.546559952e+00 -4.546559952e+00 -2.642219862e+00 -2.642219862e+00 -4.422685938e+00 -4.422685938e+00 2.52 -3.662533983e+00 -3.662533983e+00 -4.572088508e+00 -4.572088508e+00 -2.631589600e+00 -2.631589600e+00 -4.462880278e+00 -4.462880278e+00 2.54 -3.644601236e+00 -3.644601236e+00 -4.589983357e+00 -4.589983357e+00 -2.618492278e+00 -2.618492278e+00 -4.494464051e+00 -4.494464051e+00 2.56 -3.623153442e+00 -3.623153442e+00 -4.600945851e+00 -4.600945851e+00 -2.603169491e+00 -2.603169491e+00 -4.518129920e+00 -4.518129920e+00 2.58 -3.598542228e+00 -3.598542228e+00 -4.605617615e+00 -4.605617615e+00 -2.612963615e+00 -2.612963615e+00 -4.534519356e+00 -4.534519356e+00 2.60 -3.571090933e+00 -3.571090933e+00 -4.604585488e+00 -4.604585488e+00 -2.842213121e+00 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