# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Zhou-X-W-Foster-M-E-Sills-R-B--Fe-Ni-Cr # implementation = 2018--Zhou-X-W--Fe-Ni-Cr--LAMMPS--ipr2 # composition = Cr2Ni # 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 4.204964998e+02 0.92 3.840245161e+02 0.94 3.509656024e+02 0.96 3.209419971e+02 0.98 2.936432270e+02 1.00 2.687828817e+02 1.02 2.461174995e+02 1.04 2.254730675e+02 1.06 2.066655195e+02 1.08 1.894529813e+02 1.10 1.736344174e+02 1.12 1.591118451e+02 1.14 1.458382829e+02 1.16 1.337273170e+02 1.18 1.226350085e+02 1.20 1.124325767e+02 1.22 1.030419926e+02 1.24 9.440876466e+01 1.26 8.648224220e+01 1.28 7.921063772e+01 1.30 7.253530689e+01 1.32 6.639419744e+01 1.34 6.073347966e+01 1.36 5.551102615e+01 1.38 5.069090032e+01 1.40 4.623937753e+01 1.42 4.212641229e+01 1.44 3.832931523e+01 1.46 3.483236139e+01 1.48 3.161941226e+01 1.50 2.866689123e+01 1.52 2.594622018e+01 1.54 2.343222226e+01 1.56 2.110719690e+01 1.58 1.895864931e+01 1.60 1.697592186e+01 1.62 1.514879730e+01 1.64 1.346729116e+01 1.66 1.192137820e+01 1.68 1.050044092e+01 1.70 9.192954021e+00 1.72 7.987235194e+00 1.74 6.873613688e+00 1.76 5.846801539e+00 1.78 4.905870100e+00 1.80 4.051013012e+00 1.82 3.278242408e+00 1.84 2.577680906e+00 1.86 1.937197976e+00 1.88 1.346963262e+00 1.90 8.013843654e-01 1.92 2.979831012e-01 1.94 -1.646138724e-01 1.96 -5.878606407e-01 1.98 -9.735132634e-01 2.00 -1.323481284e+00 2.02 -1.639658618e+00 2.04 -1.923884497e+00 2.06 -2.178037714e+00 2.08 -2.404055381e+00 2.10 -2.603866991e+00 2.12 -2.779258582e+00 2.14 -2.931971847e+00 2.16 -3.063700414e+00 2.18 -3.176063935e+00 2.20 -3.270601794e+00 2.22 -3.348781887e+00 2.24 -3.412021153e+00 2.26 -3.461699540e+00 2.28 -3.499178804e+00 2.30 -3.525810679e+00 2.32 -3.542946267e+00 2.34 -3.551948560e+00 2.36 -3.554207737e+00 2.38 -3.551144901e+00 2.40 -3.544173078e+00 2.42 -3.534583917e+00 2.44 -3.523349297e+00 2.46 -3.510887968e+00 2.48 -3.496911969e+00 2.50 -3.480485596e+00 2.52 -3.460352703e+00 2.54 -3.435442361e+00 2.56 -3.405328206e+00 2.58 -3.370414714e+00 2.60 -3.331765738e+00 2.62 -3.290689445e+00 2.64 -3.248309832e+00 2.66 -3.205319581e+00 2.68 -3.161970152e+00 2.70 -3.118223424e+00 2.72 -3.073940090e+00 2.74 -3.029013649e+00 2.76 -2.983423423e+00 2.78 -2.937227499e+00 2.80 -2.890530661e+00 2.82 -2.843453856e+00 2.84 -2.796116526e+00 2.86 -2.748632616e+00 2.88 -2.701116047e+00 2.90 -2.653688938e+00 2.92 -2.606490517e+00 2.94 -2.559682667e+00 2.96 -2.513445952e+00 2.98 -2.467974059e+00 3.00 -2.423460276e+00 3.02 -2.380081594e+00 3.04 -2.337983245e+00 3.06 -2.297265521e+00 3.08 -2.257976184e+00 3.10 -2.220108955e+00 3.12 -2.183608198e+00 3.14 -2.148378454e+00 3.16 -2.114296947e+00 3.18 -2.081226868e+00 3.20 -2.049029648e+00 3.22 -2.017574888e+00 3.24 -1.986747462e+00 3.26 -1.956451746e+00 3.28 -1.926613425e+00 3.30 -1.897179460e+00 3.32 -1.868116740e+00 3.34 -1.839409688e+00 3.36 -1.811058090e+00 3.38 -1.783072736e+00 3.40 -1.755473509e+00 3.42 -1.728285133e+00 3.44 -1.701530752e+00 3.46 -1.675230702e+00 3.48 -1.649402402e+00 3.50 -1.624060163e+00 3.52 -1.599216353e+00 3.54 -1.574879726e+00 3.56 -1.551055413e+00 3.58 -1.527674513e+00 3.60 -1.504585873e+00 3.62 -1.481661551e+00 3.64 -1.458800378e+00 3.66 -1.435923911e+00 3.68 -1.412972826e+00 3.70 -1.389903753e+00 3.72 -1.366686435e+00 3.74 -1.343301235e+00 3.76 -1.319736908e+00 3.78 -1.295988628e+00 3.80 -1.272056279e+00 3.82 -1.247942942e+00 3.84 -1.223653662e+00 3.86 -1.199194415e+00 3.88 -1.174571360e+00 3.90 -1.149790351e+00 3.92 -1.124856748e+00 3.94 -1.099775507e+00 3.96 -1.074551577e+00 3.98 -1.049190534e+00 4.00 -1.023699465e+00 4.02 -9.980880089e-01 4.04 -9.723694448e-01 4.06 -9.465617729e-01 4.08 -9.206886434e-01 4.10 -8.947800368e-01 4.12 -8.688726001e-01 4.14 -8.430095472e-01 4.16 -8.172401217e-01 4.18 -7.916185723e-01 4.20 -7.662027572e-01 4.22 -7.410523521e-01 4.24 -7.162269130e-01 4.26 -6.917838042e-01 4.28 -6.677761998e-01 4.30 -6.442512793e-01 4.32 -6.212486921e-01 4.34 -5.987993959e-01 4.36 -5.769249003e-01 4.38 -5.556368838e-01 4.40 -5.349371913e-01 4.42 -5.148181473e-01 4.44 -4.952631010e-01 4.46 -4.762471835e-01 4.48 -4.577381822e-01 4.50 -4.396975422e-01 4.52 -4.220814555e-01 4.54 -4.048420477e-01 4.56 -3.879287013e-01 4.58 -3.712895153e-01 4.60 -3.548728886e-01 4.62 -3.386293873e-01 4.64 -3.225136705e-01 4.66 -3.064865084e-01 4.68 -2.905168565e-01 4.70 -2.745838760e-01 4.72 -2.586787419e-01 4.74 -2.428061194e-01 4.76 -2.269851583e-01 4.78 -2.112498769e-01 4.80 -1.956488129e-01 4.82 -1.802439004e-01 4.84 -1.651085379e-01 4.86 -1.503249103e-01 4.88 -1.359806727e-01 4.90 -1.221651828e-01 4.92 -1.089654991e-01 4.94 -9.646241386e-02 4.96 -8.472668182e-02 4.98 -7.381629005e-02 5.00 -6.377340420e-02 5.02 -5.462338015e-02 5.04 -4.637406070e-02 5.06 -3.901618073e-02 5.08 -3.252458572e-02 5.10 -2.686007397e-02 5.12 -2.197197888e-02 5.14 -1.779595043e-02 5.16 -1.426742043e-02 5.18 -1.132387105e-02 5.20 -8.898073232e-03 5.22 -6.922364956e-03 5.24 -5.331646368e-03 5.26 -4.065342111e-03 5.28 -3.068568950e-03 5.30 -2.292705213e-03 5.32 -1.695520985e-03 5.34 -1.240994455e-03 5.36 -8.989143825e-04 5.38 -6.443477337e-04 5.40 -4.570348492e-04 5.42 -3.207605212e-04 5.44 -2.227233835e-04 5.46 -1.530168751e-04 5.48 -1.040048953e-04 5.50 -6.993459607e-05 5.52 -4.651992189e-05 5.54 -3.061123560e-05 5.56 -1.992533412e-05 5.58 -1.269083272e-05 5.60 -8.077815803e-06 5.62 -5.085269601e-06 5.64 -3.166203722e-06 5.66 -1.949655465e-06 5.68 -1.187301328e-06 5.70 -7.150536097e-07 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