# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Sikorski-E-L-Cusentino-M-A-McCarthy-M-J-et-al--W-Zr-C # implementation = 2023--Sikorski-E-L--W-Zr-C--LAMMPS--ipr1 # composition = C2W # 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 2023-04-18 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 8.666255184e+03 0.80 6.960094714e+03 0.82 5.603415914e+03 0.84 4.534027471e+03 0.86 3.692765687e+03 0.88 3.039045169e+03 0.90 2.508819362e+03 0.92 2.071915264e+03 0.94 1.707997511e+03 0.96 1.403795696e+03 0.98 1.146297793e+03 1.00 9.331948065e+02 1.02 7.616060250e+02 1.04 6.250613118e+02 1.06 5.130213487e+02 1.08 4.221329883e+02 1.10 3.490743364e+02 1.12 2.904833997e+02 1.14 2.432896608e+02 1.16 2.038077551e+02 1.18 1.699935725e+02 1.20 1.410772468e+02 1.22 1.165045730e+02 1.24 9.552189982e+01 1.26 7.781839781e+01 1.28 6.329350698e+01 1.30 5.166758295e+01 1.32 4.200279695e+01 1.34 3.400416170e+01 1.36 2.757252291e+01 1.38 2.244925884e+01 1.40 1.835377646e+01 1.42 1.507299626e+01 1.44 1.245293744e+01 1.46 1.034956438e+01 1.48 8.629506266e+00 1.50 7.178921716e+00 1.52 5.919742783e+00 1.54 4.814993872e+00 1.56 3.839329223e+00 1.58 2.942670220e+00 1.60 2.045016919e+00 1.62 1.137979716e+00 1.64 2.383135355e-01 1.66 -6.311736445e-01 1.68 -1.439670610e+00 1.70 -2.151954402e+00 1.72 -2.758799399e+00 1.74 -3.260740347e+00 1.76 -3.665343032e+00 1.78 -3.984234426e+00 1.80 -4.230313542e+00 1.82 -4.415895167e+00 1.84 -4.552001385e+00 1.86 -4.648512132e+00 1.88 -4.714612826e+00 1.90 -4.759004938e+00 1.92 -4.789606003e+00 1.94 -4.814046469e+00 1.96 -4.838139853e+00 1.98 -4.863364015e+00 2.00 -4.889532335e+00 2.02 -4.914961672e+00 2.04 -4.938472737e+00 2.06 -4.963521596e+00 2.08 -4.988209798e+00 2.10 -5.011194326e+00 2.12 -5.030590294e+00 2.14 -5.044137201e+00 2.16 -5.049404108e+00 2.18 -5.044021251e+00 2.20 -5.025919021e+00 2.22 -4.993550216e+00 2.24 -4.946069606e+00 2.26 -4.883447183e+00 2.28 -4.806498180e+00 2.30 -4.716823268e+00 2.32 -4.616664590e+00 2.34 -4.508695402e+00 2.36 -4.395770722e+00 2.38 -4.280671828e+00 2.40 -4.165877528e+00 2.42 -4.053389973e+00 2.44 -3.944633255e+00 2.46 -3.840431002e+00 2.48 -3.741056845e+00 2.50 -3.646341187e+00 2.52 -3.555810854e+00 2.54 -3.468835962e+00 2.56 -3.384760671e+00 2.58 -3.303000591e+00 2.60 -3.223098019e+00 2.62 -3.144735078e+00 2.64 -3.067712608e+00 2.66 -2.991907854e+00 2.68 -2.917226146e+00 2.70 -2.843560619e+00 2.72 -2.770770428e+00 2.74 -2.698829178e+00 2.76 -2.627751822e+00 2.78 -2.557501984e+00 2.80 -2.488106588e+00 2.82 -2.419647295e+00 2.84 -2.352249659e+00 2.86 -2.286070524e+00 2.88 -2.221284219e+00 2.90 -2.157439559e+00 2.92 -2.093626886e+00 2.94 -2.029996977e+00 2.96 -1.966704010e+00 2.98 -1.903876695e+00 3.00 -1.841610368e+00 3.02 -1.779961525e+00 3.04 -1.718945099e+00 3.06 -1.658534671e+00 3.08 -1.598665638e+00 3.10 -1.539241160e+00 3.12 -1.480140565e+00 3.14 -1.421229669e+00 3.16 -1.362372382e+00 3.18 -1.303442816e+00 3.20 -1.244337101e+00 3.22 -1.184984115e+00 3.24 -1.125354397e+00 3.26 -1.065466645e+00 3.28 -1.005391379e+00 3.30 -9.452515352e-01 3.32 -8.852199828e-01 3.34 -8.255141678e-01 3.36 -7.663882763e-01 3.38 -7.081234669e-01 3.40 -6.510168276e-01 3.42 -5.953697726e-01 3.44 -5.414765882e-01 3.46 -4.896137884e-01 3.48 -4.400308421e-01 3.50 -3.929427044e-01 3.52 -3.485244340e-01 3.54 -3.069080207e-01 3.56 -2.681813987e-01 3.58 -2.323894858e-01 3.60 -1.995369849e-01 3.62 -1.695926085e-01 3.64 -1.424943462e-01 3.66 -1.181553863e-01 3.68 -9.647032518e-02 3.70 -7.732133712e-02 3.72 -6.058404056e-02 3.74 -4.613286006e-02 3.76 -3.384575469e-02 3.78 -2.360824650e-02 3.80 -1.531673914e-02 3.82 -8.881159517e-03 3.84 -4.226986262e-03 3.86 -1.296744612e-03 3.88 -5.105124671e-05 3.90 -6.739101404e-16 3.92 -6.739101404e-16 3.94 -6.739101404e-16 3.96 -6.739101404e-16 3.98 -6.739101404e-16 4.00 -6.739101404e-16 4.02 -6.739101404e-16 4.04 -6.739101404e-16 4.06 -6.739101404e-16 4.08 -6.739101404e-16 4.10 -6.739101404e-16 4.12 -6.739101404e-16 4.14 -6.739101404e-16 4.16 -6.739101404e-16 4.18 -6.739101404e-16 4.20 -6.739101404e-16 4.22 -6.739101404e-16 4.24 -6.739101404e-16 4.26 -6.739101404e-16 4.28 -6.739101404e-16 4.30 -6.739101404e-16 4.32 -6.739101404e-16 4.34 -6.739101404e-16 4.36 -6.739101404e-16 4.38 -6.739101404e-16 4.40 -6.739101404e-16 4.42 -6.739101404e-16 4.44 -6.739101404e-16 4.46 -6.739101404e-16 4.48 -6.739101404e-16 4.50 -6.739101404e-16 4.52 -6.739101404e-16 4.54 -6.739101404e-16 4.56 -6.739101404e-16 4.58 -6.739101404e-16 4.60 -6.739101404e-16 4.62 -6.739101404e-16 4.64 -6.739101404e-16 4.66 -6.739101404e-16 4.68 -6.739101404e-16 4.70 -6.739101404e-16 4.72 -6.739101404e-16 4.74 -6.739101404e-16 4.76 -6.739101404e-16 4.78 -6.739101404e-16 4.80 -6.739101404e-16 4.82 -6.739101404e-16 4.84 -6.739101404e-16 4.86 -6.739101404e-16 4.88 -6.739101404e-16 4.90 -6.739101404e-16 4.92 -6.739101404e-16 4.94 -6.739101404e-16 4.96 -6.739101404e-16 4.98 -6.739101404e-16 5.00 -6.739101404e-16 5.02 -6.739101404e-16 5.04 -6.739101404e-16 5.06 -6.739101404e-16 5.08 -6.739101404e-16 5.10 -6.739101404e-16 5.12 -6.739101404e-16 5.14 -6.739101404e-16 5.16 -6.739101404e-16 5.18 -6.739101404e-16 5.20 -6.739101404e-16 5.22 -6.739101404e-16 5.24 -6.739101404e-16 5.26 -6.739101404e-16 5.28 -6.739101404e-16 5.30 -6.739101404e-16 5.32 -6.739101404e-16 5.34 -6.739101404e-16 5.36 -6.739101404e-16 5.38 -6.739101404e-16 5.40 -6.739101404e-16 5.42 -6.739101404e-16 5.44 -6.739101404e-16 5.46 -6.739101404e-16 5.48 -6.739101404e-16 5.50 -6.739101404e-16 5.52 -6.739101404e-16 5.54 -6.739101404e-16 5.56 -6.739101404e-16 5.58 -6.739101404e-16 5.60 -6.739101404e-16 5.62 -6.739101404e-16 5.64 -6.739101404e-16 5.66 -6.739101404e-16 5.68 -6.739101404e-16 5.70 -6.739101404e-16 5.72 -6.739101404e-16 5.74 -6.739101404e-16 5.76 -6.739101404e-16 5.78 -6.739101404e-16 5.80 -6.739101404e-16 5.82 -6.739101404e-16 5.84 -6.739101404e-16 5.86 -6.739101404e-16 5.88 -6.739101404e-16 5.90 -6.739101404e-16 5.92 -6.739101404e-16 5.94 -6.739101404e-16 5.96 -6.739101404e-16 5.98 -6.739101404e-16 6.00 -6.739101404e-16