# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Kim-Y-K-Kim-H-K-Jung-W-S-Lee-B-J--Ni-Ti # implementation = 2017--Kim-Y-K--Ni-Ti--LAMMPS--ipr1 # composition = NiTi2 # 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 2022-05-24 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 1.496010254e+02 0.92 1.419125169e+02 0.94 1.345490887e+02 0.96 1.274998249e+02 0.98 1.207539979e+02 1.00 1.143010802e+02 1.02 1.081307557e+02 1.04 1.022329279e+02 1.06 9.659772760e+01 1.08 9.121551810e+01 1.10 8.607690014e+01 1.12 8.117271493e+01 1.14 7.649404641e+01 1.16 7.203222251e+01 1.18 6.777881551e+01 1.20 6.372564172e+01 1.22 5.986476041e+01 1.24 5.618847213e+01 1.26 5.268931655e+01 1.28 4.936006975e+01 1.30 4.619374116e+01 1.32 4.318357009e+01 1.34 4.032302195e+01 1.36 3.760578424e+01 1.38 3.502576226e+01 1.40 3.257707464e+01 1.42 3.025404871e+01 1.44 2.805121576e+01 1.46 2.596330614e+01 1.48 2.398524436e+01 1.50 2.211214407e+01 1.52 2.033930303e+01 1.54 1.866219805e+01 1.56 1.707647995e+01 1.58 1.557796852e+01 1.60 1.416264750e+01 1.62 1.282665961e+01 1.64 1.156630162e+01 1.66 1.037801948e+01 1.68 9.258403547e+00 1.70 8.204183808e+00 1.72 7.212225265e+00 1.74 6.279523361e+00 1.76 5.403199505e+00 1.78 4.580496678e+00 1.80 3.808775160e+00 1.82 3.085508329e+00 1.84 2.408278571e+00 1.86 1.774773301e+00 1.88 1.182781067e+00 1.90 6.301877719e-01 1.92 1.149729964e-01 1.94 -3.647935808e-01 1.96 -8.109556492e-01 1.98 -1.225273639e+00 2.00 -1.609427991e+00 2.02 -1.965022315e+00 2.04 -2.293586466e+00 2.06 -2.596579507e+00 2.08 -2.875392581e+00 2.10 -3.131351690e+00 2.12 -3.365720380e+00 2.14 -3.579702324e+00 2.16 -3.774443835e+00 2.18 -3.951036272e+00 2.20 -4.110518373e+00 2.22 -4.253878499e+00 2.24 -4.382056795e+00 2.26 -4.495947277e+00 2.28 -4.596399834e+00 2.30 -4.684222165e+00 2.32 -4.760181631e+00 2.34 -4.825007045e+00 2.36 -4.879390389e+00 2.38 -4.923988465e+00 2.40 -4.959424482e+00 2.42 -4.986289576e+00 2.44 -5.005144278e+00 2.46 -5.016519912e+00 2.48 -5.020919946e+00 2.50 -5.018821283e+00 2.52 -5.010675498e+00 2.54 -4.996910029e+00 2.56 -4.977929314e+00 2.58 -4.954709587e+00 2.60 -4.932715693e+00 2.62 -4.904318671e+00 2.64 -4.867871647e+00 2.66 -4.827926752e+00 2.68 -4.784771743e+00 2.70 -4.738678084e+00 2.72 -4.689901753e+00 2.74 -4.638684000e+00 2.76 -4.585252086e+00 2.78 -4.529819978e+00 2.80 -4.472589021e+00 2.82 -4.413748572e+00 2.84 -4.353476613e+00 2.86 -4.291940331e+00 2.88 -4.229296673e+00 2.90 -4.165692877e+00 2.92 -4.101266977e+00 2.94 -4.036148282e+00 2.96 -3.970457842e+00 2.98 -3.904308879e+00 3.00 -3.837807207e+00 3.02 -3.771051633e+00 3.04 -3.704134329e+00 3.06 -3.637141201e+00 3.08 -3.570152225e+00 3.10 -3.503241779e+00 3.12 -3.436478952e+00 3.14 -3.369927840e+00 3.16 -3.303647830e+00 3.18 -3.237693865e+00 3.20 -3.172116700e+00 3.22 -3.106963144e+00 3.24 -3.042276289e+00 3.26 -2.978095732e+00 3.28 -2.914457777e+00 3.30 -2.851395637e+00 3.32 -2.788939620e+00 3.34 -2.727117302e+00 3.36 -2.665953703e+00 3.38 -2.605471441e+00 3.40 -2.545690886e+00 3.42 -2.486630300e+00 3.44 -2.428305979e+00 3.46 -2.370732376e+00 3.48 -2.313922226e+00 3.50 -2.257886658e+00 3.52 -2.202635310e+00 3.54 -2.148176424e+00 3.56 -2.094516949e+00 3.58 -2.041662631e+00 3.60 -1.989618100e+00 3.62 -1.938386950e+00 3.64 -1.887971818e+00 3.66 -1.838374455e+00 3.68 -1.789595794e+00 3.70 -1.741636014e+00 3.72 -1.694494600e+00 3.74 -1.648170400e+00 3.76 -1.602661675e+00 3.78 -1.557966150e+00 3.80 -1.514081059e+00 3.82 -1.471003189e+00 3.84 -1.428728916e+00 3.86 -1.387254245e+00 3.88 -1.346574841e+00 3.90 -1.306686063e+00 3.92 -1.267582991e+00 3.94 -1.229260451e+00 3.96 -1.191713042e+00 3.98 -1.154935155e+00 4.00 -1.118920992e+00 4.02 -1.083664586e+00 4.04 -1.049159817e+00 4.06 -1.015400420e+00 4.08 -9.823800056e-01 4.10 -9.500920631e-01 4.12 -9.185299735e-01 4.14 -8.876870153e-01 4.16 -8.575563713e-01 4.18 -8.281311328e-01 4.20 -7.994043041e-01 4.22 -7.713688041e-01 4.24 -7.440174689e-01 4.26 -7.162178397e-01 4.28 -6.653143069e-01 4.30 -5.396933477e-01 4.32 -4.567724882e-01 4.34 -4.485309820e-01 4.36 -4.363118426e-01 4.38 -4.243594893e-01 4.40 -4.126685341e-01 4.42 -4.012336673e-01 4.44 -3.900496580e-01 4.46 -3.791113548e-01 4.48 -3.684136861e-01 4.50 -3.579516601e-01 4.52 -3.477203657e-01 4.54 -3.377149722e-01 4.56 -3.279307299e-01 4.58 -3.183629701e-01 4.60 -3.090071053e-01 4.62 -2.998586296e-01 4.64 -2.909131183e-01 4.66 -2.821662284e-01 4.68 -2.736136983e-01 4.70 -2.652513483e-01 4.72 -2.570750799e-01 4.74 -2.490808764e-01 4.76 -2.412648027e-01 4.78 -2.336230048e-01 4.80 -2.261517106e-01 4.82 -2.188472290e-01 4.84 -2.117059502e-01 4.86 -2.047243456e-01 4.88 -1.978989679e-01 4.90 -1.912264505e-01 4.92 -1.845798299e-01 4.94 -1.763839553e-01 4.96 -1.600202490e-01 4.98 -1.086930301e-01 5.00 -2.733930892e-22 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