# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Fe-Ti-Mn # implementation = 2025--Sharifi-H--Fe-Ti-Mn--LAMMPS--ipr1 # composition = Fe2MnTi # 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 L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 nan nan 0.88 nan nan 0.90 nan nan 0.92 nan nan 0.94 nan nan 0.96 nan nan 0.98 4.474268074e+02 4.474268074e+02 1.00 4.071232658e+02 4.071232658e+02 1.02 3.688145503e+02 3.688145503e+02 1.04 3.329170414e+02 3.329170414e+02 1.06 2.996535571e+02 2.996535571e+02 1.08 2.691056350e+02 2.691056350e+02 1.10 2.412540607e+02 2.412540607e+02 1.12 2.160099969e+02 2.160099969e+02 1.14 1.932386833e+02 1.932386833e+02 1.16 1.727772929e+02 1.727772929e+02 1.18 1.544481752e+02 1.544481752e+02 1.20 1.380685147e+02 1.380685147e+02 1.22 1.234572093e+02 1.234572093e+02 1.24 1.104396037e+02 1.104396037e+02 1.26 9.885059363e+01 9.885059363e+01 1.28 8.853650222e+01 8.853650222e+01 1.30 7.935604764e+01 7.935604764e+01 1.32 7.118064720e+01 7.118064720e+01 1.34 6.389425010e+01 6.389425010e+01 1.36 5.739285124e+01 5.739285124e+01 1.38 5.158379234e+01 5.158379234e+01 1.40 4.638493817e+01 4.638493817e+01 1.42 4.172379030e+01 4.172379030e+01 1.44 3.753658699e+01 3.753658699e+01 1.46 3.376741811e+01 3.376741811e+01 1.48 3.036737697e+01 3.036737697e+01 1.50 2.729376404e+01 2.729376404e+01 1.52 2.450935282e+01 2.450935282e+01 1.54 2.198171997e+01 2.198171997e+01 1.56 1.968263827e+01 1.968263827e+01 1.58 1.758753496e+01 1.758753496e+01 1.60 1.567501095e+01 1.567501095e+01 1.62 1.392641850e+01 1.392641850e+01 1.64 1.232548965e+01 1.232548965e+01 1.66 1.085801047e+01 1.085801047e+01 1.68 9.511540162e+00 9.511540162e+00 1.70 8.275168132e+00 8.275168132e+00 1.72 7.139299160e+00 7.139299160e+00 1.74 6.095426206e+00 6.095426206e+00 1.76 5.135945558e+00 5.135945558e+00 1.78 4.254035591e+00 4.254035591e+00 1.80 3.443553204e+00 3.443553204e+00 1.82 2.698945805e+00 2.698945805e+00 1.84 2.015177327e+00 2.015177327e+00 1.86 1.387665173e+00 1.387665173e+00 1.88 8.122267701e-01 8.122267701e-01 1.90 2.850369924e-01 2.850369924e-01 1.92 -1.974139999e-01 -1.974139999e-01 1.94 -6.383722864e-01 -6.383722864e-01 1.96 -1.040851277e+00 -1.040851277e+00 1.98 -1.407649036e+00 -1.407649036e+00 2.00 -1.741363963e+00 -1.741363963e+00 2.02 -2.044409299e+00 -2.044409299e+00 2.04 -2.319026534e+00 -2.319026534e+00 2.06 -2.567297814e+00 -2.567297814e+00 2.08 -2.791156000e+00 -2.791156000e+00 2.10 -2.992385677e+00 -2.992385677e+00 2.12 -3.172641409e+00 -3.172641409e+00 2.14 -3.333462600e+00 -3.333462600e+00 2.16 -3.476280355e+00 -3.476280355e+00 2.18 -3.602426326e+00 -3.602426326e+00 2.20 -3.713140092e+00 -3.713140092e+00 2.22 -3.809575494e+00 -3.809575494e+00 2.24 -3.892806528e+00 -3.892806528e+00 2.26 -3.963832830e+00 -3.963832830e+00 2.28 -4.023584784e+00 -4.023584784e+00 2.30 -4.072928262e+00 -4.072928262e+00 2.32 -4.112673076e+00 -4.112673076e+00 2.34 -4.143595790e+00 -4.143595790e+00 2.36 -4.166424656e+00 -4.166424656e+00 2.38 -4.181833761e+00 -4.181833761e+00 2.40 -4.190446968e+00 -4.190446968e+00 2.42 -4.192841586e+00 -4.192841586e+00 2.44 -4.189551764e+00 -4.189551764e+00 2.46 -4.181071645e+00 -4.181071645e+00 2.48 -4.167858280e+00 -4.167858280e+00 2.50 -4.150334334e+00 -4.150334334e+00 2.52 -4.128890592e+00 -4.128890592e+00 2.54 -4.103888278e+00 -4.103888278e+00 2.56 -4.075661208e+00 -4.075661208e+00 2.58 -4.044517864e+00 -4.044517864e+00 2.60 -4.010743841e+00 -4.010743841e+00 2.62 -3.974600948e+00 -3.974600948e+00 2.64 -3.936331560e+00 -3.936331560e+00 2.66 -3.896160212e+00 -3.896160212e+00 2.68 -3.854293380e+00 -3.854293380e+00 2.70 -3.810921378e+00 -3.810921378e+00 2.72 -3.766219539e+00 -3.766219539e+00 2.74 -3.720349306e+00 -3.720349306e+00 2.76 -3.673459246e+00 -3.673459246e+00 2.78 -3.625685982e+00 -3.625685982e+00 2.80 -3.577155059e+00 -3.577155059e+00 2.82 -3.527981735e+00 -3.527981735e+00 2.84 -3.478271713e+00 -3.478271713e+00 2.86 -3.428121813e+00 -3.428121813e+00 2.88 -3.377620593e+00 -3.377620593e+00 2.90 -3.326848924e+00 -3.326848924e+00 2.92 -3.275880519e+00 -3.275880519e+00 2.94 -3.224782434e+00 -3.224782434e+00 2.96 -3.173615527e+00 -3.173615527e+00 2.98 -3.122434890e+00 -3.122434890e+00 3.00 -3.071290255e+00 -3.071290255e+00 3.02 -3.020226212e+00 -3.020226212e+00 3.04 -2.969280773e+00 -2.969280773e+00 3.06 -2.918488510e+00 -2.918488510e+00 3.08 -2.867890121e+00 -2.867890121e+00 3.10 -2.817508378e+00 -2.817508378e+00 3.12 -2.767367779e+00 -2.767367779e+00 3.14 -2.717489725e+00 -2.717489725e+00 3.16 -2.667892631e+00 -2.667892631e+00 3.18 -2.618592144e+00 -2.618592144e+00 3.20 -2.569601349e+00 -2.569601349e+00 3.22 -2.520930967e+00 -2.520930967e+00 3.24 -2.472589542e+00 -2.472589542e+00 3.26 -2.424583624e+00 -2.424583624e+00 3.28 -2.376917953e+00 -2.376917953e+00 3.30 -2.329595632e+00 -2.329595632e+00 3.32 -2.282618308e+00 -2.282618308e+00 3.34 -2.235986349e+00 -2.235986349e+00 3.36 -2.189699035e+00 -2.189699035e+00 3.38 -2.143754741e+00 -2.143754741e+00 3.40 -2.098151143e+00 -2.098151143e+00 3.42 -2.052885427e+00 -2.052885427e+00 3.44 -2.007954509e+00 -2.007954509e+00 3.46 -1.963355278e+00 -1.963355278e+00 3.48 -1.919084843e+00 -1.919084843e+00 3.50 -1.875140805e+00 -1.875140805e+00 3.52 -1.831521545e+00 -1.831521545e+00 3.54 -1.788226517e+00 -1.788226517e+00 3.56 -1.745256566e+00 -1.745256566e+00 3.58 -1.702614249e+00 -1.702614249e+00 3.60 -1.660304151e+00 -1.660304151e+00 3.62 -1.618333207e+00 -1.618333207e+00 3.64 -1.576710995e+00 -1.576710995e+00 3.66 -1.535450005e+00 -1.535450005e+00 3.68 -1.494565858e+00 -1.494565858e+00 3.70 -1.454077459e+00 -1.454077459e+00 3.72 -1.414007076e+00 -1.414007076e+00 3.74 -1.374380310e+00 -1.374380310e+00 3.76 -1.335225959e+00 -1.335225959e+00 3.78 -1.296575760e+00 -1.296575760e+00 3.80 -1.258463995e+00 -1.258463995e+00 3.82 -1.220926986e+00 -1.220926986e+00 3.84 -1.184002470e+00 -1.184002470e+00 3.86 -1.147728897e+00 -1.147728897e+00 3.88 -1.112144663e+00 -1.112144663e+00 3.90 -1.077287321e+00 -1.077287321e+00 3.92 -1.043192803e+00 -1.043192803e+00 3.94 -1.009894696e+00 -1.009894696e+00 3.96 -9.774235810e-01 -9.774235810e-01 3.98 -9.458064808e-01 -9.458064808e-01 4.00 -9.150664055e-01 -9.150664055e-01 4.02 -8.852220148e-01 -8.852220148e-01 4.04 -8.562873833e-01 -8.562873833e-01 4.06 -8.282718625e-01 -8.282718625e-01 4.08 -8.011800266e-01 -8.011800266e-01 4.10 -7.750116902e-01 -7.750116902e-01 4.12 -7.497619866e-01 -7.497619866e-01 4.14 -7.254215024e-01 -7.254215024e-01 4.16 -7.019764623e-01 -7.019764623e-01 4.18 -6.794089665e-01 -6.794089665e-01 4.20 -6.576972802e-01 -6.576972802e-01 4.22 -6.368161799e-01 -6.368161799e-01 4.24 -6.167373549e-01 -6.167373549e-01 4.26 -5.974424982e-01 -5.974424982e-01 4.28 -5.799903477e-01 -5.799903477e-01 4.30 -5.749303149e-01 -5.749303149e-01 4.32 -5.950439693e-01 -5.950439693e-01 4.34 -5.916774539e-01 -5.916774539e-01 4.36 -5.777550591e-01 -5.777550591e-01 4.38 -5.641071982e-01 -5.641071982e-01 4.40 -5.507296431e-01 -5.507296431e-01 4.42 -5.376182345e-01 -5.376182345e-01 4.44 -5.247688658e-01 -5.247688658e-01 4.46 -5.121774732e-01 -5.121774732e-01 4.48 -4.998400319e-01 -4.998400319e-01 4.50 -4.877525533e-01 -4.877525533e-01 4.52 -4.759110848e-01 -4.759110848e-01 4.54 -4.643117098e-01 -4.643117098e-01 4.56 -4.529505473e-01 -4.529505473e-01 4.58 -4.418237530e-01 -4.418237530e-01 4.60 -4.309275187e-01 -4.309275187e-01 4.62 -4.202580732e-01 -4.202580732e-01 4.64 -4.098116826e-01 -4.098116826e-01 4.66 -3.995846500e-01 -3.995846500e-01 4.68 -3.895733161e-01 -3.895733161e-01 4.70 -3.797740595e-01 -3.797740595e-01 4.72 -3.701832966e-01 -3.701832966e-01 4.74 -3.607974817e-01 -3.607974817e-01 4.76 -3.516131077e-01 -3.516131077e-01 4.78 -3.426267055e-01 -3.426267055e-01 4.80 -3.338348447e-01 -3.338348447e-01 4.82 -3.252341332e-01 -3.252341332e-01 4.84 -3.168212178e-01 -3.168212178e-01 4.86 -3.085927838e-01 -3.085927838e-01 4.88 -3.005455553e-01 -3.005455553e-01 4.90 -2.926762953e-01 -2.926762953e-01 4.92 -2.846142862e-01 -2.846142862e-01 4.94 -2.716935446e-01 -2.716935446e-01 4.96 -2.393607116e-01 -2.393607116e-01 4.98 -1.513820103e-01 -1.513820103e-01 5.00 -3.241945134e-22 -3.234243540e-22 5.02 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00