# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Hayakawa-S-Xu-H--Fe-Ni-Al # implementation = 2024--Hayakawa-S--Fe-Ni-Al--LAMMPS--ipr1 # composition = Fe2Ni # 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 2025-12-17 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 nan 0.92 nan 0.94 nan 0.96 nan 0.98 nan 1.00 nan 1.02 5.357259672e+02 1.04 4.795351603e+02 1.06 4.316760121e+02 1.08 3.908517117e+02 1.10 3.557540748e+02 1.12 3.258320687e+02 1.14 3.007522745e+02 1.16 2.795874986e+02 1.18 2.615441355e+02 1.20 2.459990950e+02 1.22 2.325592287e+02 1.24 2.209354213e+02 1.26 2.109022564e+02 1.28 2.022550058e+02 1.30 1.947704881e+02 1.32 1.882336218e+02 1.34 1.824724502e+02 1.36 1.773321919e+02 1.38 1.726748269e+02 1.40 1.683885285e+02 1.42 1.643708190e+02 1.44 1.605248428e+02 1.46 1.567572191e+02 1.48 1.529752276e+02 1.50 1.490898687e+02 1.52 1.448538279e+02 1.54 1.400302450e+02 1.56 1.346881327e+02 1.58 1.289068512e+02 1.60 1.227692150e+02 1.62 1.163428407e+02 1.64 1.096446760e+02 1.66 1.026983546e+02 1.68 9.554132640e+01 1.70 8.822397783e+01 1.72 8.080828212e+01 1.74 7.336449200e+01 1.76 6.596975350e+01 1.78 5.870493547e+01 1.80 5.165069576e+01 1.82 4.488343008e+01 1.84 3.847256637e+01 1.86 3.247964640e+01 1.88 2.695438068e+01 1.90 2.193423017e+01 1.92 1.744142195e+01 1.94 1.348316568e+01 1.96 1.005325899e+01 1.98 7.132272269e+00 2.00 4.689499465e+00 2.02 2.685814542e+00 2.04 1.076245564e+00 2.06 -1.890971650e-01 2.08 -1.161460699e+00 2.10 -1.890635319e+00 2.12 -2.438164878e+00 2.14 -2.850391326e+00 2.16 -3.151007031e+00 2.18 -3.362485015e+00 2.20 -3.504847822e+00 2.22 -3.595909604e+00 2.24 -3.652283392e+00 2.26 -3.689497035e+00 2.28 -3.717534544e+00 2.30 -3.740277311e+00 2.32 -3.760690551e+00 2.34 -3.779541197e+00 2.36 -3.796872480e+00 2.38 -3.811316725e+00 2.40 -3.820066297e+00 2.42 -3.820810746e+00 2.44 -3.813513146e+00 2.46 -3.798781427e+00 2.48 -3.777208405e+00 2.50 -3.749380120e+00 2.52 -3.715872437e+00 2.54 -3.677482687e+00 2.56 -3.635392599e+00 2.58 -3.590811554e+00 2.60 -3.544934349e+00 2.62 -3.498863620e+00 2.64 -3.453320936e+00 2.66 -3.408471418e+00 2.68 -3.364075632e+00 2.70 -3.319813366e+00 2.72 -3.275327003e+00 2.74 -3.230263664e+00 2.76 -3.184278250e+00 2.78 -3.137032926e+00 2.80 -3.088196580e+00 2.82 -3.037444216e+00 2.84 -2.984456305e+00 2.86 -2.928918143e+00 2.88 -2.870616371e+00 2.90 -2.809716760e+00 2.92 -2.746478861e+00 2.94 -2.681164792e+00 2.96 -2.614038818e+00 2.98 -2.545366999e+00 3.00 -2.475416911e+00 3.02 -2.404464036e+00 3.04 -2.332819368e+00 3.06 -2.260802991e+00 3.08 -2.188731629e+00 3.10 -2.116916872e+00 3.12 -2.045630514e+00 3.14 -1.975099870e+00 3.16 -1.905544642e+00 3.18 -1.837178806e+00 3.20 -1.770207178e+00 3.22 -1.704820279e+00 3.24 -1.641197979e+00 3.26 -1.579510822e+00 3.28 -1.519920261e+00 3.30 -1.462578919e+00 3.32 -1.407630879e+00 3.34 -1.355183662e+00 3.36 -1.305184681e+00 3.38 -1.257522798e+00 3.40 -1.212079450e+00 3.42 -1.168728930e+00 3.44 -1.127338611e+00 3.46 -1.087769130e+00 3.48 -1.049874539e+00 3.50 -1.013502406e+00 3.52 -9.784930906e-01 3.54 -9.446762912e-01 3.56 -9.118754004e-01 3.58 -8.799740418e-01 3.60 -8.489517383e-01 3.62 -8.187958579e-01 3.64 -7.894939560e-01 3.66 -7.610338016e-01 3.68 -7.334038898e-01 3.70 -7.065922847e-01 3.72 -6.805917253e-01 3.74 -6.553836737e-01 3.76 -6.309761089e-01 3.78 -6.073661334e-01 3.80 -5.844513395e-01 3.82 -5.623400577e-01 3.84 -5.412301798e-01 3.86 -5.208271609e-01 3.88 -5.008204854e-01 3.90 -4.811935722e-01 3.92 -4.621206628e-01 3.94 -4.437443271e-01 3.96 -4.261352042e-01 3.98 -4.095426318e-01 4.00 -3.940971692e-01 4.02 -3.797093692e-01 4.04 -3.662168367e-01 4.06 -3.534486863e-01 4.08 -3.412426138e-01 4.10 -3.294380765e-01 4.12 -3.178984545e-01 4.14 -3.065938220e-01 4.16 -2.955232417e-01 4.18 -2.846426082e-01 4.20 -2.739167304e-01 4.22 -2.633887308e-01 4.24 -2.531680252e-01 4.26 -2.432758872e-01 4.28 -2.335229383e-01 4.30 -2.236984181e-01 4.32 -2.136359728e-01 4.34 -2.036752065e-01 4.36 -1.941570211e-01 4.38 -1.856072508e-01 4.40 -1.781391405e-01 4.42 -1.711351432e-01 4.44 -1.642200982e-01 4.46 -1.568089988e-01 4.48 -1.483362511e-01 4.50 -1.388713074e-01 4.52 -1.286488473e-01 4.54 -1.178652406e-01 4.56 -1.066868168e-01 4.58 -9.546091660e-02 4.60 -8.462748783e-02 4.62 -7.446517992e-02 4.64 -6.513251955e-02 4.66 -5.659832336e-02 4.68 -4.869812787e-02 4.70 -4.150291393e-02 4.72 -3.504333017e-02 4.74 -2.931459176e-02 4.76 -2.428865807e-02 4.78 -1.992306914e-02 4.80 -1.616722644e-02 4.82 -1.296674910e-02 4.84 -1.026640620e-02 4.86 -8.012017446e-03 4.88 -6.151624684e-03 4.90 -4.636163615e-03 4.92 -3.419806097e-03 4.94 -2.460096736e-03 4.96 -1.717970821e-03 4.98 -1.157712786e-03 5.00 -7.468934425e-04 5.02 -4.563089743e-04 5.04 -2.599340088e-04 5.06 -1.348938873e-04 5.08 -6.145668891e-05 5.10 -2.304298152e-05 5.12 -6.250020901e-06 5.14 -8.867948892e-07 5.16 -1.656549716e-08 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