# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Mendelev-M-I--Fe-Ni-Cr # implementation = 2019--Mendelev-M-I--Fe-Ni-Cr--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 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 nan 0.92 6.657196812e+03 0.94 6.125398479e+03 0.96 5.638832620e+03 0.98 5.192848665e+03 1.00 4.783339332e+03 1.02 4.406601298e+03 1.04 4.059403665e+03 1.06 3.739134011e+03 1.08 3.443458400e+03 1.10 3.169952339e+03 1.12 2.916491728e+03 1.14 2.681246392e+03 1.16 2.462638387e+03 1.18 2.259263671e+03 1.20 2.069847613e+03 1.22 1.893244092e+03 1.24 1.728419258e+03 1.26 1.574433883e+03 1.28 1.430423181e+03 1.30 1.295586859e+03 1.32 1.169194943e+03 1.34 1.050603658e+03 1.36 9.392323997e+02 1.38 8.345546043e+02 1.40 7.361031862e+02 1.42 6.434389736e+02 1.44 5.561496505e+02 1.46 4.738614121e+02 1.48 3.962336827e+02 1.50 3.229536991e+02 1.52 2.572512388e+02 1.54 2.048127655e+02 1.56 1.631031862e+02 1.58 1.298969829e+02 1.60 1.034297153e+02 1.62 8.229936438e+01 1.64 6.540070411e+01 1.66 5.195440353e+01 1.68 4.127644679e+01 1.70 3.278814032e+01 1.72 2.602803993e+01 1.74 2.063204183e+01 1.76 1.631409180e+01 1.78 1.284852926e+01 1.80 1.005758549e+01 1.82 7.800843688e+00 1.84 5.963338687e+00 1.86 4.455049322e+00 1.88 3.206962971e+00 1.90 2.163747758e+00 1.92 1.280467206e+00 1.94 5.211850535e-01 1.96 -1.400693067e-01 1.98 -7.214679071e-01 2.00 -1.235835977e+00 2.02 -1.671302167e+00 2.04 -2.024153823e+00 2.06 -2.312613404e+00 2.08 -2.551083980e+00 2.10 -2.751455526e+00 2.12 -2.923294832e+00 2.14 -3.073843211e+00 2.16 -3.206809819e+00 2.18 -3.316544677e+00 2.20 -3.403297087e+00 2.22 -3.487964923e+00 2.24 -3.578894875e+00 2.26 -3.665939311e+00 2.28 -3.740834664e+00 2.30 -3.800727232e+00 2.32 -3.846604112e+00 2.34 -3.880730966e+00 2.36 -3.904369225e+00 2.38 -3.918033645e+00 2.40 -3.922630462e+00 2.42 -3.919756883e+00 2.44 -3.911614597e+00 2.46 -3.899515356e+00 2.48 -3.883598944e+00 2.50 -3.863461145e+00 2.52 -3.839213096e+00 2.54 -3.811853502e+00 2.56 -3.782082203e+00 2.58 -3.750216849e+00 2.60 -3.716315857e+00 2.62 -3.680217533e+00 2.64 -3.641679580e+00 2.66 -3.600507598e+00 2.68 -3.556637611e+00 2.70 -3.510139795e+00 2.72 -3.461206944e+00 2.74 -3.410156352e+00 2.76 -3.357404070e+00 2.78 -3.303411996e+00 2.80 -3.248619189e+00 2.82 -3.193380366e+00 2.84 -3.137987885e+00 2.86 -3.082737239e+00 2.88 -3.027926774e+00 2.90 -2.973869692e+00 2.92 -2.920930615e+00 2.94 -2.869587590e+00 2.96 -2.820476857e+00 2.98 -2.774076507e+00 3.00 -2.730454786e+00 3.02 -2.689401438e+00 3.04 -2.650546085e+00 3.06 -2.613439307e+00 3.08 -2.577634672e+00 3.10 -2.542748076e+00 3.12 -2.508487000e+00 3.14 -2.474644336e+00 3.16 -2.441062660e+00 3.18 -2.407627492e+00 3.20 -2.374277198e+00 3.22 -2.341001178e+00 3.24 -2.307834201e+00 3.26 -2.274848298e+00 3.28 -2.242143072e+00 3.30 -2.209835217e+00 3.32 -2.178047954e+00 3.34 -2.146900952e+00 3.36 -2.116501266e+00 3.38 -2.086935670e+00 3.40 -2.058264725e+00 3.42 -2.030518771e+00 3.44 -2.003695982e+00 3.46 -1.977762505e+00 3.48 -1.952654610e+00 3.50 -1.928282697e+00 3.52 -1.904536883e+00 3.54 -1.881293836e+00 3.56 -1.858424388e+00 3.58 -1.835801392e+00 3.60 -1.813307186e+00 3.62 -1.790839915e+00 3.64 -1.768317896e+00 3.66 -1.745681092e+00 3.68 -1.722888685e+00 3.70 -1.699911919e+00 3.72 -1.676726471e+00 3.74 -1.653310750e+00 3.76 -1.629646136e+00 3.78 -1.605717230e+00 3.80 -1.581512062e+00 3.82 -1.557022257e+00 3.84 -1.532243170e+00 3.86 -1.507173987e+00 3.88 -1.481817783e+00 3.90 -1.456181557e+00 3.92 -1.430276230e+00 3.94 -1.404116620e+00 3.96 -1.377721390e+00 3.98 -1.351112978e+00 4.00 -1.324317506e+00 4.02 -1.297364680e+00 4.04 -1.270287684e+00 4.06 -1.243123061e+00 4.08 -1.215910611e+00 4.10 -1.188693290e+00 4.12 -1.161517121e+00 4.14 -1.134431135e+00 4.16 -1.107487336e+00 4.18 -1.080740201e+00 4.20 -1.054242967e+00 4.22 -1.028044478e+00 4.24 -1.002188367e+00 4.26 -9.767125423e-01 4.28 -9.516488124e-01 4.30 -9.270226454e-01 4.32 -9.028530499e-01 4.34 -8.791525673e-01 4.36 -8.559273683e-01 4.38 -8.331774367e-01 4.40 -8.108968527e-01 4.42 -7.890741618e-01 4.44 -7.676928044e-01 4.46 -7.467316461e-01 4.48 -7.261655914e-01 4.50 -7.059662381e-01 4.52 -6.861026414e-01 4.54 -6.665421603e-01 4.56 -6.472513849e-01 4.58 -6.281971401e-01 4.60 -6.093476180e-01 4.62 -5.906736011e-01 4.64 -5.721498325e-01 4.66 -5.537563836e-01 4.68 -5.354802450e-01 4.70 -5.173174360e-01 4.72 -4.992744635e-01 4.74 -4.813703170e-01 4.76 -4.636400687e-01 4.78 -4.461346950e-01 4.80 -4.289280158e-01 4.82 -4.121112076e-01 4.84 -3.957748654e-01 4.86 -3.799758582e-01 4.88 -3.647474820e-01 4.90 -3.501068914e-01 4.92 -3.360377006e-01 4.94 -3.225276568e-01 4.96 -3.095604487e-01 4.98 -2.970265828e-01 5.00 -2.848514216e-01 5.02 -2.731494646e-01 5.04 -2.619808328e-01 5.06 -2.513763492e-01 5.08 -2.414103907e-01 5.10 -2.317681905e-01 5.12 -2.221277728e-01 5.14 -2.122116834e-01 5.16 -2.019575077e-01 5.18 -1.914258698e-01 5.20 -1.806915824e-01 5.22 -1.698621729e-01 5.24 -1.589379921e-01 5.26 -1.479056582e-01 5.28 -1.367991748e-01 5.30 -1.256827559e-01 5.32 -1.146377443e-01 5.34 -1.037372189e-01 5.36 -9.313942036e-02 5.38 -8.301797012e-02 5.40 -7.348424377e-02 5.42 -6.460390995e-02 5.44 -5.640961697e-02 5.46 -4.891050184e-02 5.48 -4.209922068e-02 5.50 -3.595706857e-02 5.52 -3.045764711e-02 5.54 -2.556944644e-02 5.56 -2.125763209e-02 5.58 -1.748526419e-02 5.60 -1.421412477e-02 5.62 -1.140528689e-02 5.64 -9.019524884e-03 5.66 -7.017637655e-03 5.68 -5.360734957e-03 5.70 -4.010519126e-03 5.72 -2.929581063e-03 5.74 -2.081718583e-03 5.76 -1.432276975e-03 5.78 -9.485052293e-04 5.80 -5.999165614e-04 5.82 -3.586380655e-04 5.84 -1.997315170e-04 5.86 -1.014650703e-04 5.88 -4.551383720e-05 5.90 -1.706585930e-05 5.92 -4.808734684e-06 5.94 -7.710322830e-07 5.96 8.429980022e-09 5.98 1.139052078e-08 6.00 8.719186467e-15