# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Jelinek-B-Groh-S-Horstemeyer-M-F-et-al--Al-Si-Mg-Cu-Fe # implementation = 2012--Jelinek-B--Al-Si-Mg-Cu-Fe--LAMMPS--ipr2 # composition = FeS2MgS # 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 5.402273512e+02 0.92 5.073373047e+02 0.94 4.782733054e+02 0.96 4.516706348e+02 0.98 4.266536499e+02 1.00 4.026914746e+02 1.02 3.794904038e+02 1.04 3.567597011e+02 1.06 3.334620653e+02 1.08 3.099316268e+02 1.10 2.866635896e+02 1.12 2.640261683e+02 1.14 2.422844284e+02 1.16 2.216205492e+02 1.18 2.021507455e+02 1.20 1.839391500e+02 1.22 1.670094860e+02 1.24 1.513548708e+02 1.26 1.369453398e+02 1.28 1.237340740e+02 1.30 1.116625463e+02 1.32 1.006646311e+02 1.34 9.066964164e+01 1.36 8.160493883e+01 1.38 7.339811258e+01 1.40 6.597842659e+01 1.42 5.927762472e+01 1.44 5.323078569e+01 1.46 4.777703875e+01 1.48 4.285980594e+01 1.50 3.842687907e+01 1.52 3.443038630e+01 1.54 3.082689062e+01 1.56 2.757719586e+01 1.58 2.464578875e+01 1.60 2.200057970e+01 1.62 1.961269950e+01 1.64 1.745648095e+01 1.66 1.550895791e+01 1.68 1.374949716e+01 1.70 1.215959186e+01 1.72 1.072266558e+01 1.74 9.423869556e+00 1.76 8.249809399e+00 1.78 7.188152993e+00 1.80 6.227671916e+00 1.82 5.358280887e+00 1.84 4.570924530e+00 1.86 3.857468919e+00 1.88 3.210441832e+00 1.90 2.622961192e+00 1.92 2.088897255e+00 1.94 1.602806328e+00 1.96 1.159857432e+00 1.98 7.557667470e-01 2.00 3.867390572e-01 2.02 4.941541560e-02 2.04 -2.591737013e-01 2.06 -5.416503052e-01 2.08 -8.003264426e-01 2.10 -1.037238752e+00 2.12 -1.254195610e+00 2.14 -1.452826693e+00 2.16 -1.634526825e+00 2.18 -1.800338974e+00 2.20 -1.951203309e+00 2.22 -2.088011540e+00 2.24 -2.211609213e+00 2.26 -2.322797901e+00 2.28 -2.422337296e+00 2.30 -2.510947202e+00 2.32 -2.589309442e+00 2.34 -2.658069681e+00 2.36 -2.717839159e+00 2.38 -2.769196388e+00 2.40 -2.812693463e+00 2.42 -2.848873541e+00 2.44 -2.878271504e+00 2.46 -2.901391239e+00 2.48 -2.918645374e+00 2.50 -2.930229142e+00 2.52 -2.936432834e+00 2.54 -2.937848320e+00 2.56 -2.934822300e+00 2.58 -2.927681610e+00 2.60 -2.916734207e+00 2.62 -2.902270096e+00 2.64 -2.884562221e+00 2.66 -2.863867309e+00 2.68 -2.840426672e+00 2.70 -2.814466965e+00 2.72 -2.786200915e+00 2.74 -2.755828001e+00 2.76 -2.723535107e+00 2.78 -2.689497129e+00 2.80 -2.653877564e+00 2.82 -2.616829046e+00 2.84 -2.578493867e+00 2.86 -2.539004450e+00 2.88 -2.498483808e+00 2.90 -2.457045958e+00 2.92 -2.414797804e+00 2.94 -2.371872041e+00 2.96 -2.328475484e+00 2.98 -2.284872448e+00 3.00 -2.241323832e+00 3.02 -2.197956128e+00 3.04 -2.154519730e+00 3.06 -2.109996657e+00 3.08 -2.063890394e+00 3.10 -2.017562744e+00 3.12 -1.971059115e+00 3.14 -1.924403414e+00 3.16 -1.877611718e+00 3.18 -1.830691697e+00 3.20 -1.783641817e+00 3.22 -1.736450210e+00 3.24 -1.689093127e+00 3.26 -1.641532782e+00 3.28 -1.593714336e+00 3.30 -1.545561616e+00 3.32 -1.496970925e+00 3.34 -1.447801849e+00 3.36 -1.397863197e+00 3.38 -1.346890610e+00 3.40 -1.294509137e+00 3.42 -1.240166628e+00 3.44 -1.183005079e+00 3.46 -1.121582584e+00 3.48 -1.053165282e+00 3.50 -9.713645773e-01 3.52 -8.518782152e-01 3.54 -5.601560339e-01 3.56 -4.900189189e-01 3.58 -4.358567402e-01 3.60 -3.889984054e-01 3.62 -3.468675460e-01 3.64 -3.082526976e-01 3.66 -2.724579939e-01 3.68 -2.390336806e-01 3.70 -2.076651381e-01 3.72 -1.781193208e-01 3.74 -1.502159415e-01 3.76 -1.238106779e-01 3.78 -9.878476895e-02 3.80 -7.503824461e-02 3.82 -5.248534059e-02 3.84 -3.105128628e-02 3.86 -1.066998705e-02 3.88 8.717693355e-03 3.90 2.716523956e-02 3.92 4.472150752e-02 3.94 6.143155466e-02 3.96 7.733734944e-02 3.98 9.247842996e-02 4.00 1.068926008e-01 4.02 1.206168225e-01 4.04 1.336886420e-01 4.06 1.461491567e-01 4.08 1.580512033e-01 4.10 1.694947895e-01 4.12 1.813665577e-01 4.14 1.913467730e-01 4.16 2.006438543e-01 4.18 2.091544959e-01 4.20 2.166339626e-01 4.22 2.227217453e-01 4.24 2.269922983e-01 4.26 2.290824212e-01 4.28 2.289567409e-01 4.30 2.273845811e-01 4.32 2.266803813e-01 4.34 2.303363640e-01 4.36 2.347530114e-01 4.38 2.389148937e-01 4.40 2.428306262e-01 4.42 2.465085619e-01 4.44 2.499568058e-01 4.46 2.531832261e-01 4.48 2.561954637e-01 4.50 2.590009409e-01 4.52 2.616068680e-01 4.54 2.640202505e-01 4.56 2.662478949e-01 4.58 2.682964142e-01 4.60 2.701722332e-01 4.62 2.718815934e-01 4.64 2.734305580e-01 4.66 2.748250157e-01 4.68 2.760706859e-01 4.70 2.771731223e-01 4.72 2.781377171e-01 4.74 2.789697050e-01 4.76 2.796638285e-01 4.78 2.800111449e-01 4.80 2.793200542e-01 4.82 2.763886905e-01 4.84 2.695548618e-01 4.86 2.568227791e-01 4.88 2.361222020e-01 4.90 2.057686477e-01 4.92 1.652016061e-01 4.94 1.160761726e-01 4.96 6.375694989e-02 4.98 1.914765175e-02 5.00 -1.175086189e-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