# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Fe-Al-Mn # implementation = 2025--Sharifi-H--Fe-Al-Mn--LAMMPS--ipr1 # composition = AlMn2 # 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 C1--CaF2--fluori 0.50 nan 0.52 nan 0.54 nan 0.56 nan 0.58 nan 0.60 nan 0.62 nan 0.64 nan 0.66 nan 0.68 nan 0.70 nan 0.72 nan 0.74 nan 0.76 nan 0.78 nan 0.80 nan 0.82 nan 0.84 nan 0.86 nan 0.88 nan 0.90 1.122364800e+03 0.92 1.028397145e+03 0.94 9.407881556e+02 0.96 8.593335660e+02 0.98 7.839219836e+02 1.00 7.143176940e+02 1.02 6.502180782e+02 1.04 5.912902008e+02 1.06 5.371932830e+02 1.08 4.875919199e+02 1.10 4.421633731e+02 1.12 4.006011585e+02 1.14 3.626164153e+02 1.16 3.279380138e+02 1.18 2.963120032e+02 1.20 2.675007642e+02 1.22 2.412820786e+02 1.24 2.174482223e+02 1.26 1.958051322e+02 1.28 1.761716607e+02 1.30 1.583789083e+02 1.32 1.422686612e+02 1.34 1.283736755e+02 1.36 1.171092791e+02 1.38 1.073035612e+02 1.40 9.829189411e+01 1.42 8.975461768e+01 1.44 8.157084860e+01 1.46 7.372510474e+01 1.48 6.624976232e+01 1.50 5.919135226e+01 1.52 5.259232530e+01 1.54 4.648253954e+01 1.56 4.087659071e+01 1.58 3.577442112e+01 1.60 3.116355971e+01 1.62 2.702197693e+01 1.64 2.332095971e+01 1.66 2.002769012e+01 1.68 1.710738744e+01 1.70 1.452498003e+01 1.72 1.224633439e+01 1.74 1.023909934e+01 1.76 8.473235463e+00 1.78 6.921312635e+00 1.80 5.558590821e+00 1.82 4.362969719e+00 1.84 3.314863624e+00 1.86 2.396984319e+00 1.88 1.594104888e+00 1.90 8.928274143e-01 1.92 2.813099431e-01 1.94 -2.509273726e-01 1.96 -7.131556619e-01 1.98 -1.113573571e+00 2.00 -1.459428373e+00 2.02 -1.757123659e+00 2.04 -2.012313298e+00 2.06 -2.229974003e+00 2.08 -2.414491752e+00 2.10 -2.569737398e+00 2.12 -2.699126130e+00 2.14 -2.805670353e+00 2.16 -2.892033680e+00 2.18 -2.960588272e+00 2.20 -3.013425992e+00 2.22 -3.052386515e+00 2.24 -3.079089026e+00 2.26 -3.094960340e+00 2.28 -3.101259455e+00 2.30 -3.099034391e+00 2.32 -3.089083536e+00 2.34 -3.072118837e+00 2.36 -3.048796221e+00 2.38 -3.019723345e+00 2.40 -2.985466107e+00 2.42 -2.946553999e+00 2.44 -2.903484429e+00 2.46 -2.856726115e+00 2.48 -2.806721648e+00 2.50 -2.753889360e+00 2.52 -2.698624602e+00 2.54 -2.641300531e+00 2.56 -2.582268569e+00 2.58 -2.521858585e+00 2.60 -2.460378931e+00 2.62 -2.398116402e+00 2.64 -2.335336196e+00 2.66 -2.272281915e+00 2.68 -2.209175675e+00 2.70 -2.146218328e+00 2.72 -2.083589851e+00 2.74 -2.021449891e+00 2.76 -1.959938491e+00 2.78 -1.899177009e+00 2.80 -1.839269192e+00 2.82 -1.780302426e+00 2.84 -1.722349090e+00 2.86 -1.665468001e+00 2.88 -1.609705875e+00 2.90 -1.555098761e+00 2.92 -1.501673395e+00 2.94 -1.449448433e+00 2.96 -1.398435549e+00 2.98 -1.348640379e+00 3.00 -1.300063328e+00 3.02 -1.252693970e+00 3.04 -1.206444319e+00 3.06 -1.161268177e+00 3.08 -1.117480609e+00 3.10 -1.074860107e+00 3.12 -1.033383012e+00 3.14 -9.930281030e-01 3.16 -9.537726882e-01 3.18 -9.155929475e-01 3.20 -8.784642668e-01 3.22 -8.423615572e-01 3.24 -8.072595602e-01 3.26 -7.731331387e-01 3.28 -7.399575503e-01 3.30 -7.077087008e-01 3.32 -6.763633709e-01 3.34 -6.458994095e-01 3.36 -6.162958852e-01 3.38 -5.875331863e-01 3.40 -5.595930631e-01 3.42 -5.324586073e-01 3.44 -5.061141679e-01 3.46 -4.805452089e-01 3.48 -4.557381183e-01 3.50 -4.316799828e-01 3.52 -4.083583474e-01 3.54 -3.857609762e-01 3.56 -3.638756344e-01 3.58 -3.426899051e-01 3.60 -3.221910504e-01 3.62 -3.023659232e-01 3.64 -2.832009276e-01 3.66 -2.646820245e-01 3.68 -2.467947740e-01 3.70 -2.295244048e-01 3.72 -2.128558995e-01 3.74 -1.967740872e-01 3.76 -1.812637348e-01 3.78 -1.663096292e-01 3.80 -1.518966494e-01 3.82 -1.380098234e-01 3.84 -1.246343731e-01 3.86 -1.117557456e-01 3.88 -9.935963499e-02 3.90 -8.743199688e-02 3.92 -7.595905638e-02 3.94 -6.492731325e-02 3.96 -5.432354444e-02 3.98 -4.413480542e-02 4.00 -3.434843081e-02 4.02 -2.495203447e-02 4.04 -1.593350936e-02 4.06 -7.281027052e-03 4.08 1.016962980e-03 4.10 8.971734449e-03 4.12 1.659428561e-02 4.14 2.389534100e-02 4.16 3.088535344e-02 4.18 3.757450645e-02 4.20 4.397271690e-02 4.22 5.008963801e-02 4.24 5.593466259e-02 4.26 6.155092093e-02 4.28 6.760728629e-02 4.30 7.576131188e-02 4.32 8.611311994e-02 4.34 9.183919515e-02 4.36 9.567957939e-02 4.38 9.933514382e-02 4.40 1.028119917e-01 4.42 1.061160615e-01 4.44 1.092531303e-01 4.46 1.122288155e-01 4.48 1.150485785e-01 4.50 1.177177273e-01 4.52 1.202414192e-01 4.54 1.226246643e-01 4.56 1.248723280e-01 4.58 1.269891344e-01 4.60 1.289796690e-01 4.62 1.308483822e-01 4.64 1.325995920e-01 4.66 1.342374872e-01 4.68 1.357661302e-01 4.70 1.371894607e-01 4.72 1.385112977e-01 4.74 1.397353434e-01 4.76 1.408651855e-01 4.78 1.419043006e-01 4.80 1.428560565e-01 4.82 1.437237157e-01 4.84 1.445104377e-01 4.86 1.452192819e-01 4.88 1.458532106e-01 4.90 1.464150909e-01 4.92 1.464375499e-01 4.94 1.398807464e-01 4.96 1.118696596e-01 4.98 5.154816324e-02 5.00 -2.275658279e-23 5.02 0.000000000e+00 5.04 0.000000000e+00 5.06 0.000000000e+00 5.08 0.000000000e+00 5.10 0.000000000e+00 5.12 0.000000000e+00 5.14 0.000000000e+00 5.16 0.000000000e+00 5.18 0.000000000e+00 5.20 0.000000000e+00 5.22 0.000000000e+00 5.24 0.000000000e+00 5.26 0.000000000e+00 5.28 0.000000000e+00 5.30 0.000000000e+00 5.32 0.000000000e+00 5.34 0.000000000e+00 5.36 0.000000000e+00 5.38 0.000000000e+00 5.40 0.000000000e+00 5.42 0.000000000e+00 5.44 0.000000000e+00 5.46 0.000000000e+00 5.48 0.000000000e+00 5.50 0.000000000e+00 5.52 0.000000000e+00 5.54 0.000000000e+00 5.56 0.000000000e+00 5.58 0.000000000e+00 5.60 0.000000000e+00 5.62 0.000000000e+00 5.64 0.000000000e+00 5.66 0.000000000e+00 5.68 0.000000000e+00 5.70 0.000000000e+00 5.72 0.000000000e+00 5.74 0.000000000e+00 5.76 0.000000000e+00 5.78 0.000000000e+00 5.80 0.000000000e+00 5.82 0.000000000e+00 5.84 0.000000000e+00 5.86 0.000000000e+00 5.88 0.000000000e+00 5.90 0.000000000e+00 5.92 0.000000000e+00 5.94 0.000000000e+00 5.96 0.000000000e+00 5.98 0.000000000e+00 6.00 0.000000000e+00