# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Ni-Mn # implementation = 2025--Sharifi-H--Ni-Mn--LAMMPS--ipr1 # composition = Mn2Ni # 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 1.506658350e+03 0.92 1.383088101e+03 0.94 1.269480849e+03 0.96 1.165045956e+03 0.98 1.069017488e+03 1.00 9.758001997e+02 1.02 8.833793089e+02 1.04 7.942983288e+02 1.06 7.101840181e+02 1.08 6.319992092e+02 1.10 5.602232721e+02 1.12 4.949898805e+02 1.14 4.361916368e+02 1.16 3.835590306e+02 1.18 3.367194028e+02 1.20 2.952405406e+02 1.22 2.586624310e+02 1.24 2.265199300e+02 1.26 1.983585389e+02 1.28 1.737449523e+02 1.30 1.522737019e+02 1.32 1.335700139e+02 1.34 1.179201568e+02 1.36 1.055255431e+02 1.38 9.514498365e+01 1.40 8.602768796e+01 1.42 7.776176802e+01 1.44 7.013738552e+01 1.46 6.305857651e+01 1.48 5.648816276e+01 1.50 5.041474519e+01 1.52 4.483410168e+01 1.54 3.973970260e+01 1.56 3.511877869e+01 1.58 3.095157660e+01 1.60 2.721227584e+01 1.62 2.387062365e+01 1.64 2.089372717e+01 1.66 1.824769878e+01 1.68 1.589901323e+01 1.70 1.381553208e+01 1.72 1.196720892e+01 1.74 1.032651704e+01 1.76 8.868653464e+00 1.78 7.571584704e+00 1.80 6.415943922e+00 1.82 5.384847546e+00 1.84 4.463678333e+00 1.86 3.639846039e+00 1.88 2.902543305e+00 1.90 2.242478276e+00 1.92 1.651583253e+00 1.94 1.122811567e+00 1.96 6.499835811e-01 1.98 2.276547718e-01 2.00 -1.490182101e-01 2.02 -4.843786013e-01 2.04 -7.823296300e-01 2.06 -1.046385329e+00 2.08 -1.279715150e+00 2.10 -1.485183014e+00 2.12 -1.665381602e+00 2.14 -1.822662307e+00 2.16 -1.959167730e+00 2.18 -2.076868725e+00 2.20 -2.177560002e+00 2.22 -2.262872591e+00 2.24 -2.334290754e+00 2.26 -2.393166602e+00 2.28 -2.440732825e+00 2.30 -2.478113775e+00 2.32 -2.506335125e+00 2.34 -2.526332393e+00 2.36 -2.538958472e+00 2.38 -2.544990346e+00 2.40 -2.545135160e+00 2.42 -2.540035723e+00 2.44 -2.530275567e+00 2.46 -2.516383757e+00 2.48 -2.498840984e+00 2.50 -2.478082968e+00 2.52 -2.454502594e+00 2.54 -2.428453545e+00 2.56 -2.400253791e+00 2.58 -2.370188841e+00 2.60 -2.338514771e+00 2.62 -2.305461040e+00 2.64 -2.271233072e+00 2.66 -2.236014607e+00 2.68 -2.199969855e+00 2.70 -2.163245417e+00 2.72 -2.125972038e+00 2.74 -2.088266188e+00 2.76 -2.050231502e+00 2.78 -2.011960119e+00 2.80 -1.973533928e+00 2.82 -1.935025756e+00 2.84 -1.896500478e+00 2.86 -1.858016076e+00 2.88 -1.819624595e+00 2.90 -1.781373018e+00 2.92 -1.743304008e+00 2.94 -1.705456525e+00 2.96 -1.667866311e+00 2.98 -1.630566250e+00 3.00 -1.593586620e+00 3.02 -1.556954646e+00 3.04 -1.520688801e+00 3.06 -1.484811207e+00 3.08 -1.449370293e+00 3.10 -1.414366522e+00 3.12 -1.379816343e+00 3.14 -1.345734557e+00 3.16 -1.312134066e+00 3.18 -1.279025994e+00 3.20 -1.246419827e+00 3.22 -1.214323571e+00 3.24 -1.182743922e+00 3.26 -1.151686447e+00 3.28 -1.121155768e+00 3.30 -1.091155758e+00 3.32 -1.061689720e+00 3.34 -1.032760560e+00 3.36 -1.004370928e+00 3.38 -9.765233344e-01 3.40 -9.492202162e-01 3.42 -9.224639566e-01 3.44 -8.962568555e-01 3.46 -8.706010507e-01 3.48 -8.454983996e-01 3.50 -8.209503332e-01 3.52 -7.969576972e-01 3.54 -7.735205963e-01 3.56 -7.506382577e-01 3.58 -7.283089262e-01 3.60 -7.065297984e-01 3.62 -6.852970014e-01 3.64 -6.646056143e-01 3.66 -6.444497271e-01 3.68 -6.248225309e-01 3.70 -6.057164293e-01 3.72 -5.871231603e-01 3.74 -5.690339217e-01 3.76 -5.514394907e-01 3.78 -5.343303325e-01 3.80 -5.176966954e-01 3.82 -5.015286894e-01 3.84 -4.858163494e-01 3.86 -4.705496852e-01 3.88 -4.557187185e-01 3.90 -4.413135118e-01 3.92 -4.273241898e-01 3.94 -4.137409557e-01 3.96 -4.005541044e-01 3.98 -3.877540330e-01 4.00 -3.753312500e-01 4.02 -3.632763831e-01 4.04 -3.515801857e-01 4.06 -3.402335432e-01 4.08 -3.292274778e-01 4.10 -3.185531539e-01 4.12 -3.082018812e-01 4.14 -2.981651185e-01 4.16 -2.884344766e-01 4.18 -2.790017206e-01 4.20 -2.698587715e-01 4.22 -2.609977081e-01 4.24 -2.524107678e-01 4.26 -2.440589540e-01 4.28 -2.353253336e-01 4.30 -2.246798973e-01 4.32 -2.120308479e-01 4.34 -2.036800490e-01 4.36 -1.970976130e-01 4.38 -1.907132811e-01 4.40 -1.845218062e-01 4.42 -1.785180416e-01 4.44 -1.726969422e-01 4.46 -1.670535637e-01 4.48 -1.615830636e-01 4.50 -1.562807002e-01 4.52 -1.511418332e-01 4.54 -1.461619223e-01 4.56 -1.413365278e-01 4.58 -1.366613087e-01 4.60 -1.321320229e-01 4.62 -1.277445258e-01 4.64 -1.234947695e-01 4.66 -1.193788017e-01 4.68 -1.153927646e-01 4.70 -1.115328938e-01 4.72 -1.077955168e-01 4.74 -1.041770519e-01 4.76 -1.006740069e-01 4.78 -9.728297760e-02 4.80 -9.400064638e-02 4.82 -9.082378081e-02 4.84 -8.774923216e-02 4.86 -8.477393389e-02 4.88 -8.189490020e-02 4.90 -7.910922442e-02 4.92 -7.617037259e-02 4.94 -7.008515999e-02 4.96 -5.404061777e-02 4.98 -2.405567504e-02 5.00 -1.351113659e-24 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