# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cr-Ni-Co # implementation = 2025--Sharifi-H--Cr-Ni-Co--LAMMPS--ipr1 # composition = CrNi2 # 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 2.294170231e+02 0.92 2.139443658e+02 0.94 1.994644558e+02 0.96 1.859158552e+02 0.98 1.732421849e+02 1.00 1.613911651e+02 1.02 1.503138997e+02 1.04 1.399643536e+02 1.06 1.302989783e+02 1.08 1.212764478e+02 1.10 1.128574767e+02 1.12 1.050046952e+02 1.14 9.768256363e+01 1.16 9.085701420e+01 1.18 8.468809786e+01 1.20 7.925731602e+01 1.22 7.436608860e+01 1.24 6.986901420e+01 1.26 6.566290728e+01 1.28 6.167673268e+01 1.30 5.786355396e+01 1.32 5.419413936e+01 1.34 5.065194298e+01 1.36 4.722920835e+01 1.38 4.392398304e+01 1.40 4.073787140e+01 1.42 3.767437531e+01 1.44 3.473770216e+01 1.46 3.193193845e+01 1.48 2.926050617e+01 1.50 2.672583506e+01 1.52 2.432919530e+01 1.54 2.207064804e+01 1.56 1.994907848e+01 1.58 1.796228453e+01 1.60 1.610710060e+01 1.62 1.437953998e+01 1.64 1.277494425e+01 1.66 1.128813146e+01 1.68 9.913536676e+00 1.70 8.645341344e+00 1.72 7.477589045e+00 1.74 6.404286390e+00 1.76 5.419485521e+00 1.78 4.517345533e+00 1.80 3.692189914e+00 1.82 2.938555353e+00 1.84 2.251228781e+00 1.86 1.625273981e+00 1.88 1.056049154e+00 1.90 5.392167986e-01 1.92 7.074717135e-02 1.94 -3.530835831e-01 1.96 -7.356995154e-01 1.98 -1.080234747e+00 2.00 -1.389563846e+00 2.02 -1.666360140e+00 2.04 -1.913119921e+00 2.06 -2.132173647e+00 2.08 -2.325696362e+00 2.10 -2.495717481e+00 2.12 -2.644129952e+00 2.14 -2.772698840e+00 2.16 -2.883069393e+00 2.18 -2.976773681e+00 2.20 -3.055236763e+00 2.22 -3.119785436e+00 2.24 -3.171654672e+00 2.26 -3.211993331e+00 2.28 -3.241869489e+00 2.30 -3.262275426e+00 2.32 -3.274132278e+00 2.34 -3.278294367e+00 2.36 -3.275553222e+00 2.38 -3.266649043e+00 2.40 -3.252523874e+00 2.42 -3.234313198e+00 2.44 -3.213001196e+00 2.46 -3.189418636e+00 2.48 -3.164261193e+00 2.50 -3.138105613e+00 2.52 -3.111423937e+00 2.54 -3.084595993e+00 2.56 -3.057920279e+00 2.58 -3.031623465e+00 2.60 -3.005868636e+00 2.62 -2.980762447e+00 2.64 -2.956361390e+00 2.66 -2.932677325e+00 2.68 -2.909682521e+00 2.70 -2.887314415e+00 2.72 -2.865480338e+00 2.74 -2.844062450e+00 2.76 -2.822923079e+00 2.78 -2.801910618e+00 2.80 -2.780865987e+00 2.82 -2.759629549e+00 2.84 -2.738048215e+00 2.86 -2.715982277e+00 2.88 -2.693311478e+00 2.90 -2.669939757e+00 2.92 -2.645798225e+00 2.94 -2.620846111e+00 2.96 -2.595069647e+00 2.98 -2.568479142e+00 3.00 -2.541104688e+00 3.02 -2.512991114e+00 3.04 -2.484192789e+00 3.06 -2.454768853e+00 3.08 -2.424779258e+00 3.10 -2.394281869e+00 3.12 -2.363330654e+00 3.14 -2.331974846e+00 3.16 -2.300258879e+00 3.18 -2.268222841e+00 3.20 -2.235903190e+00 3.22 -2.203333545e+00 3.24 -2.170545407e+00 3.26 -2.137568741e+00 3.28 -2.104432402e+00 3.30 -2.071164408e+00 3.32 -2.037792106e+00 3.34 -2.004342252e+00 3.36 -1.970841049e+00 3.38 -1.937314146e+00 3.40 -1.903786630e+00 3.42 -1.870283006e+00 3.44 -1.836827173e+00 3.46 -1.803442404e+00 3.48 -1.770151321e+00 3.50 -1.736975874e+00 3.52 -1.703937318e+00 3.54 -1.671056196e+00 3.56 -1.638352321e+00 3.58 -1.605844759e+00 3.60 -1.573551818e+00 3.62 -1.541491039e+00 3.64 -1.509679181e+00 3.66 -1.478132224e+00 3.68 -1.446865355e+00 3.70 -1.415892978e+00 3.72 -1.385228703e+00 3.74 -1.354885357e+00 3.76 -1.324874987e+00 3.78 -1.295208863e+00 3.80 -1.265897491e+00 3.82 -1.236950621e+00 3.84 -1.208377257e+00 3.86 -1.180185673e+00 3.88 -1.152383426e+00 3.90 -1.124977372e+00 3.92 -1.097973680e+00 3.94 -1.071377853e+00 3.96 -1.045194742e+00 3.98 -1.019428570e+00 4.00 -9.940829469e-01 4.02 -9.691608918e-01 4.04 -9.446648526e-01 4.06 -9.205967267e-01 4.08 -8.969578823e-01 4.10 -8.737491788e-01 4.12 -8.509709880e-01 4.14 -8.286232155e-01 4.16 -8.067053211e-01 4.18 -7.852163404e-01 4.20 -7.641549048e-01 4.22 -7.435192623e-01 4.24 -7.233072973e-01 4.26 -7.034671784e-01 4.28 -6.830074655e-01 4.30 -6.592865740e-01 4.32 -6.317189030e-01 4.34 -6.113174170e-01 4.36 -5.940803061e-01 4.38 -5.772314093e-01 4.40 -5.607665671e-01 4.42 -5.446814251e-01 4.44 -5.289714488e-01 4.46 -5.136319387e-01 4.48 -4.986580444e-01 4.50 -4.840447784e-01 4.52 -4.697870290e-01 4.54 -4.558795739e-01 4.56 -4.423170914e-01 4.58 -4.290941732e-01 4.60 -4.162053348e-01 4.62 -4.036450271e-01 4.64 -3.914076459e-01 4.66 -3.794875425e-01 4.68 -3.678790326e-01 4.70 -3.565764052e-01 4.72 -3.455739314e-01 4.74 -3.348658722e-01 4.76 -3.244464859e-01 4.78 -3.143100359e-01 4.80 -3.044507967e-01 4.82 -2.948630608e-01 4.84 -2.855411445e-01 4.86 -2.764793935e-01 4.88 -2.676721883e-01 4.90 -2.591139488e-01 4.92 -2.500262686e-01 4.94 -2.308833931e-01 4.96 -1.797004892e-01 4.98 -8.216009702e-02 5.00 -6.989806677e-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