# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cr-Ti-Mn # implementation = 2025--Sharifi-H--Cr-Ti-Mn--LAMMPS--ipr1 # composition = CrMn # 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 5.087312237e+02 5.087312237e+02 nan nan 0.80 nan nan nan nan 4.668492755e+02 4.668492755e+02 nan nan 0.82 nan nan nan nan 4.283772955e+02 4.283772955e+02 nan nan 0.84 nan nan nan nan 3.930354909e+02 3.930354909e+02 nan nan 0.86 nan nan nan nan 3.605686488e+02 3.605686488e+02 nan nan 0.88 nan nan nan nan 3.307432292e+02 3.307432292e+02 nan nan 0.90 5.734116979e+02 5.734116979e+02 nan nan 3.033450545e+02 3.033450545e+02 nan nan 0.92 5.265733585e+02 5.265733585e+02 nan nan 2.781774472e+02 2.781774472e+02 nan nan 0.94 4.835088687e+02 4.835088687e+02 nan nan 2.550866840e+02 2.550866840e+02 nan nan 0.96 4.439138537e+02 4.439138537e+02 nan nan 2.345608081e+02 2.345608081e+02 nan nan 0.98 4.075101115e+02 4.075101115e+02 7.067520567e+02 7.067520567e+02 2.159718202e+02 2.159718202e+02 nan nan 1.00 3.740426382e+02 3.740426382e+02 6.511492097e+02 6.511492097e+02 1.987000601e+02 1.987000601e+02 6.803688351e+02 6.803688351e+02 1.02 3.433578933e+02 3.433578933e+02 6.000041508e+02 6.000041508e+02 1.825657291e+02 1.825657291e+02 6.278848133e+02 6.278848133e+02 1.04 3.172682832e+02 3.172682832e+02 5.556571838e+02 5.556571838e+02 1.688570881e+02 1.688570881e+02 5.823089610e+02 5.823089610e+02 1.06 2.955928934e+02 2.955928934e+02 5.178064546e+02 5.178064546e+02 1.575805587e+02 1.575805587e+02 5.433831028e+02 5.433831028e+02 1.08 2.771811382e+02 2.771811382e+02 4.848720253e+02 4.848720253e+02 1.480935397e+02 1.480935397e+02 5.094820035e+02 5.094820035e+02 1.10 2.618910677e+02 2.618910677e+02 4.556312007e+02 4.556312007e+02 1.399041705e+02 1.399041705e+02 4.793479068e+02 4.793479068e+02 1.12 2.490219041e+02 2.490219041e+02 4.291535766e+02 4.291535766e+02 1.326364619e+02 1.326364619e+02 4.520253162e+02 4.520253162e+02 1.14 2.372131254e+02 2.372131254e+02 4.047456578e+02 4.047456578e+02 1.260068726e+02 1.260068726e+02 4.268580675e+02 4.268580675e+02 1.16 2.257838035e+02 2.257838035e+02 3.819027339e+02 3.819027339e+02 1.198065217e+02 1.198065217e+02 4.033800112e+02 4.033800112e+02 1.18 2.144425930e+02 2.144425930e+02 3.602679739e+02 3.602679739e+02 1.138867756e+02 1.138867756e+02 3.811225252e+02 3.811225252e+02 1.20 2.031078209e+02 2.031078209e+02 3.395982297e+02 3.395982297e+02 1.081471035e+02 1.081471035e+02 3.597906505e+02 3.597906505e+02 1.22 1.918014364e+02 1.918014364e+02 3.197359059e+02 3.197359059e+02 1.025246558e+02 1.025246558e+02 3.392128733e+02 3.392128733e+02 1.24 1.805889579e+02 1.805889579e+02 3.005861971e+02 3.005861971e+02 9.698534346e+01 9.698534346e+01 3.192994678e+02 3.192994678e+02 1.26 1.695472997e+02 1.695472997e+02 2.820989365e+02 2.820989365e+02 9.151628667e+01 9.151628667e+01 3.000133438e+02 3.000133438e+02 1.28 1.587489800e+02 1.587489800e+02 2.642543926e+02 2.642543926e+02 8.611954099e+01 8.611954099e+01 2.813497804e+02 2.813497804e+02 1.30 1.482555444e+02 1.482555444e+02 2.470523322e+02 2.470523322e+02 8.080701563e+01 8.080701563e+01 2.633224542e+02 2.633224542e+02 1.32 1.381158590e+02 1.381158590e+02 2.305031144e+02 2.305031144e+02 7.559646558e+01 7.559646558e+01 2.459539261e+02 2.459539261e+02 1.34 1.283667431e+02 1.283667431e+02 2.150886091e+02 2.150886091e+02 7.050841969e+01 7.050841969e+01 2.292692979e+02 2.292692979e+02 1.36 1.190345201e+02 1.190345201e+02 2.012037965e+02 2.012037965e+02 6.556385130e+01 6.556385130e+01 2.132921143e+02 2.132921143e+02 1.38 1.101367778e+02 1.101367778e+02 1.881460574e+02 1.881460574e+02 6.078248481e+01 6.078248481e+01 1.980418182e+02 1.980418182e+02 1.40 1.016839766e+02 1.016839766e+02 1.755502203e+02 1.755502203e+02 5.618174595e+01 5.618174595e+01 1.835323246e+02 1.835323246e+02 1.42 9.368079285e+01 9.368079285e+01 1.632765121e+02 1.632765121e+02 5.177616069e+01 5.177616069e+01 1.697713827e+02 1.697713827e+02 1.44 8.612719484e+01 8.612719484e+01 1.513101809e+02 1.513101809e+02 4.757707616e+01 4.757707616e+01 1.567604702e+02 1.567604702e+02 1.46 7.901927900e+01 7.901927900e+01 1.396977492e+02 1.396977492e+02 4.359261340e+01 4.359261340e+01 1.444950398e+02 1.444950398e+02 1.48 7.234992349e+01 7.234992349e+01 1.285081516e+02 1.285081516e+02 3.982778450e+01 3.982778450e+01 1.330176548e+02 1.330176548e+02 1.50 6.610932867e+01 6.610932867e+01 1.178104238e+02 1.178104238e+02 3.628471926e+01 3.628471926e+01 1.228328790e+02 1.228328790e+02 1.52 6.028547314e+01 6.028547314e+01 1.076621129e+02 1.076621129e+02 3.296295767e+01 3.296295767e+01 1.136528252e+02 1.136528252e+02 1.54 5.486451114e+01 5.486451114e+01 9.810440822e+01 9.810440822e+01 2.985976542e+01 2.985976542e+01 1.051374585e+02 1.051374585e+02 1.56 4.983107473e+01 4.983107473e+01 8.916126709e+01 8.916126709e+01 2.697045744e+01 2.697045744e+01 9.709979107e+01 9.709979107e+01 1.58 4.516850838e+01 4.516850838e+01 8.084078656e+01 8.084078656e+01 2.428876597e+01 2.428876597e+01 8.944849613e+01 8.944849613e+01 1.60 4.085918117e+01 4.085918117e+01 7.313764967e+01 7.313764967e+01 2.180717542e+01 2.180717542e+01 8.214871837e+01 8.214871837e+01 1.62 3.688480237e+01 3.688480237e+01 6.603590898e+01 6.603590898e+01 1.951721290e+01 1.951721290e+01 7.519612821e+01 7.519612821e+01 1.64 3.322671148e+01 3.322671148e+01 5.951170519e+01 5.951170519e+01 1.740971049e+01 1.740971049e+01 6.860031110e+01 6.860031110e+01 1.66 2.986613745e+01 2.986613745e+01 5.353569807e+01 5.353569807e+01 1.547503766e+01 1.547503766e+01 6.237462931e+01 6.237462931e+01 1.68 2.678442355e+01 2.678442355e+01 4.807514222e+01 4.807514222e+01 1.370330268e+01 1.370330268e+01 5.653046126e+01 5.653046126e+01 1.70 2.396321825e+01 2.396321825e+01 4.309555335e+01 4.309555335e+01 1.208452443e+01 1.208452443e+01 5.107432479e+01 5.107432479e+01 1.72 2.138463279e+01 2.138463279e+01 3.856199348e+01 3.856199348e+01 1.060877599e+01 1.060877599e+01 4.600683362e+01 4.600683362e+01 1.74 1.903136736e+01 1.903136736e+01 3.444002464e+01 3.444002464e+01 9.266302069e+00 9.266302069e+00 4.132276000e+01 4.132276000e+01 1.76 1.688680883e+01 1.688680883e+01 3.069638703e+01 3.069638703e+01 8.047614211e+00 8.047614211e+00 3.701171294e+01 3.701171294e+01 1.78 1.493510262e+01 1.493510262e+01 2.729947299e+01 2.729947299e+01 6.943577779e+00 6.943577779e+00 3.305912860e+01 3.305912860e+01 1.80 1.316120243e+01 1.316120243e+01 2.421958801e+01 2.421958801e+01 5.945464229e+00 5.945464229e+00 2.944730881e+01 2.944730881e+01 1.82 1.155090049e+01 1.155090049e+01 2.142905169e+01 2.142905169e+01 5.044970513e+00 5.044970513e+00 2.615638154e+01 2.615638154e+01 1.84 1.009084099e+01 1.009084099e+01 1.890223511e+01 1.890223511e+01 4.234240815e+00 4.234240815e+00 2.316517668e+01 2.316517668e+01 1.86 8.768519836e+00 8.768519836e+00 1.661554081e+01 1.661554081e+01 3.505882625e+00 3.505882625e+00 2.045198380e+01 2.045198380e+01 1.88 7.572273384e+00 7.572273384e+00 1.454733552e+01 1.454733552e+01 2.852973093e+00 2.852973093e+00 1.799516255e+01 1.799516255e+01 1.90 6.491258325e+00 6.491258325e+00 1.267783755e+01 1.267783755e+01 2.269057516e+00 2.269057516e+00 1.577360816e+01 1.577360816e+01 1.92 5.515424708e+00 5.515424708e+00 1.098894686e+01 1.098894686e+01 1.748141476e+00 1.748141476e+00 1.376708897e+01 1.376708897e+01 1.94 4.635483762e+00 4.635483762e+00 9.464106750e+00 9.464106750e+00 1.284677956e+00 1.284677956e+00 1.195647636e+01 1.195647636e+01 1.96 3.842872125e+00 3.842872125e+00 8.088194603e+00 8.088194603e+00 8.735507116e-01 8.735507116e-01 1.032388669e+01 1.032388669e+01 1.98 3.129713585e+00 3.129713585e+00 6.847417057e+00 6.847417057e+00 5.100547377e-01 5.100547377e-01 8.852750531e+00 8.852750531e+00 2.00 2.488779483e+00 2.488779483e+00 5.729209520e+00 5.729209520e+00 1.898747091e-01 1.898747091e-01 7.527827116e+00 7.527827116e+00 2.02 1.913448653e+00 1.913448653e+00 4.722140573e+00 4.722140573e+00 -9.093794096e-02 -9.093794096e-02 6.335182903e+00 6.335182903e+00 2.04 1.397667485e+00 1.397667485e+00 3.815821382e+00 3.815821382e+00 -3.359888879e-01 -3.359888879e-01 5.262142869e+00 5.262142869e+00 2.06 9.359103127e-01 9.359103127e-01 3.000819856e+00 3.000819856e+00 -5.485655657e-01 -5.485655657e-01 4.297222938e+00 4.297222938e+00 2.08 5.231379885e-01 5.231379885e-01 2.268576219e+00 2.268576219e+00 -7.316640265e-01 -7.316640265e-01 3.430047393e+00 3.430047393e+00 2.10 1.547565727e-01 1.547565727e-01 1.611322123e+00 1.611322123e+00 -8.880167354e-01 -8.880167354e-01 2.651257740e+00 2.651257740e+00 2.12 -1.734206246e-01 -1.734206246e-01 1.022007241e+00 1.022007241e+00 -1.020119150e+00 -1.020119150e+00 1.952406687e+00 1.952406687e+00 2.14 -4.652078343e-01 -4.652078343e-01 4.942327432e-01 4.942327432e-01 -1.130254659e+00 -1.130254659e+00 1.325849192e+00 1.325849192e+00 2.16 -7.240787126e-01 -7.240787126e-01 2.218628719e-02 2.218628719e-02 -1.220514890e+00 -1.220514890e+00 7.646627895e-01 7.646627895e-01 2.18 -9.531955102e-01 -9.531955102e-01 -3.994258688e-01 -3.994258688e-01 -1.292844679e+00 -1.292844679e+00 2.625794897e-01 2.625794897e-01 2.20 -1.155435833e+00 -1.155435833e+00 -7.754185980e-01 -7.754185980e-01 -1.349032147e+00 -1.349032147e+00 -1.860759467e-01 -1.860759467e-01 2.22 -1.333417143e+00 -1.333417143e+00 -1.110158165e+00 -1.110158165e+00 -1.390749044e+00 -1.390749044e+00 -5.864418869e-01 -5.864418869e-01 2.24 -1.489519191e+00 -1.489519191e+00 -1.407600945e+00 -1.407600945e+00 -1.419568685e+00 -1.419568685e+00 -9.431704151e-01 -9.431704151e-01 2.26 -1.625904589e+00 -1.625904589e+00 -1.671331983e+00 -1.671331983e+00 -1.436982479e+00 -1.436982479e+00 -1.260473199e+00 -1.260473199e+00 2.28 -1.744537640e+00 -1.744537640e+00 -1.904599848e+00 -1.904599848e+00 -1.444414906e+00 -1.444414906e+00 -1.542163005e+00 -1.542163005e+00 2.30 -1.847201582e+00 -1.847201582e+00 -2.110348172e+00 -2.110348172e+00 -1.443234918e+00 -1.443234918e+00 -1.791691307e+00 -1.791691307e+00 2.32 -1.935514393e+00 -1.935514393e+00 -2.291244225e+00 -2.291244225e+00 -1.434762923e+00 -1.434762923e+00 -2.012182377e+00 -2.012182377e+00 2.34 -2.010943258e+00 -2.010943258e+00 -2.449704761e+00 -2.449704761e+00 -1.420272663e+00 -1.420272663e+00 -2.206464140e+00 -2.206464140e+00 2.36 -2.074817811e+00 -2.074817811e+00 -2.587919434e+00 -2.587919434e+00 -1.400987596e+00 -1.400987596e+00 -2.377096147e+00 -2.377096147e+00 2.38 -2.128342270e+00 -2.128342270e+00 -2.707872030e+00 -2.707872030e+00 -1.378071908e+00 -1.378071908e+00 -2.526394923e+00 -2.526394923e+00 2.40 -2.172606534e+00 -2.172606534e+00 -2.811359671e+00 -2.811359671e+00 -1.352616914e+00 -1.352616914e+00 -2.656458942e+00 -2.656458942e+00 2.42 -2.208596347e+00 -2.208596347e+00 -2.900010255e+00 -2.900010255e+00 -1.325624322e+00 -1.325624322e+00 -2.769196624e+00 -2.769196624e+00 2.44 -2.237202596e+00 -2.237202596e+00 -2.975298250e+00 -2.975298250e+00 -1.297988451e+00 -1.297988451e+00 -2.866341271e+00 -2.866341271e+00 2.46 -2.259229819e+00 -2.259229819e+00 -3.038559006e+00 -3.038559006e+00 -1.270479861e+00 -1.270479861e+00 -2.949460974e+00 -2.949460974e+00 2.48 -2.275403983e+00 -2.275403983e+00 -3.091001749e+00 -3.091001749e+00 -1.243732892e+00 -1.243732892e+00 -3.019971546e+00 -3.019971546e+00 2.50 -2.286379606e+00 -2.286379606e+00 -3.133721350e+00 -3.133721350e+00 -1.218239148e+00 -1.218239148e+00 -3.079151211e+00 -3.079151211e+00 2.52 -2.292746258e+00 -2.292746258e+00 -3.167708995e+00 -3.167708995e+00 -1.194348221e+00 -1.194348221e+00 -3.128153861e+00 -3.128153861e+00 2.54 -2.295034505e+00 -2.295034505e+00 -3.193861843e+00 -3.193861843e+00 -1.172275887e+00 -1.172275887e+00 -3.168021007e+00 -3.168021007e+00 2.56 -2.293710037e+00 -2.293710037e+00 -3.212976708e+00 -3.212976708e+00 -1.152111436e+00 -1.152111436e+00 -3.199677441e+00 -3.199677441e+00 2.58 -2.289130774e+00 -2.289130774e+00 -3.225694154e+00 -3.225694154e+00 -1.133805620e+00 -1.133805620e+00 -3.223877054e+00 -3.223877054e+00 2.60 -2.281603142e+00 -2.281603142e+00 -3.232574632e+00 -3.232574632e+00 -1.117227752e+00 -1.117227752e+00 -3.241280437e+00 -3.241280437e+00 2.62 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