# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Chen-Y-Fang-J-Liu-L-et-al--W-Re # implementation = 2019--Chen-Y--W-Re--LAMMPS--ipr1 # composition = ReW2 # 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 2022-12-14 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 4.292230490e+03 0.88 3.845673143e+03 0.90 3.442849341e+03 0.92 3.088890754e+03 0.94 2.777265959e+03 0.96 2.502038292e+03 0.98 2.258200454e+03 1.00 2.041751986e+03 1.02 1.826995621e+03 1.04 1.636440717e+03 1.06 1.467131306e+03 1.08 1.316193093e+03 1.10 1.181448210e+03 1.12 1.061093373e+03 1.14 9.535798829e+02 1.16 8.574731005e+02 1.18 7.714376375e+02 1.20 6.943256638e+02 1.22 6.251609008e+02 1.24 5.634902053e+02 1.26 5.081396614e+02 1.28 4.583187565e+02 1.30 4.134549714e+02 1.32 3.730774453e+02 1.34 3.367651634e+02 1.36 3.040877886e+02 1.38 2.746054315e+02 1.40 2.479279651e+02 1.42 2.237314086e+02 1.44 2.017429845e+02 1.46 1.817276139e+02 1.48 1.634833401e+02 1.50 1.468441254e+02 1.52 1.316767804e+02 1.54 1.178644450e+02 1.56 1.053097882e+02 1.58 9.395305127e+01 1.60 8.374582065e+01 1.62 7.461486086e+01 1.64 6.645461101e+01 1.66 5.915476145e+01 1.68 5.261172582e+01 1.70 4.674449925e+01 1.72 4.147931924e+01 1.74 3.680851448e+01 1.76 3.268256486e+01 1.78 2.895938088e+01 1.80 2.559782315e+01 1.82 2.255937611e+01 1.84 1.980867857e+01 1.86 1.731451801e+01 1.88 1.505249384e+01 1.90 1.300129099e+01 1.92 1.114215105e+01 1.94 9.458903865e+00 1.96 7.936984475e+00 1.98 6.562747501e+00 2.00 5.321495443e+00 2.02 4.236227366e+00 2.04 3.238368628e+00 2.06 2.317849507e+00 2.08 1.465222633e+00 2.10 6.724538476e-01 2.12 -6.383664830e-02 2.14 -7.455379343e-01 2.16 -1.374774216e+00 2.18 -1.954558745e+00 2.20 -2.486814815e+00 2.22 -2.972218499e+00 2.24 -3.410767451e+00 2.26 -3.802208303e+00 2.28 -4.150053240e+00 2.30 -4.462339962e+00 2.32 -4.747128007e+00 2.34 -5.012296052e+00 2.36 -5.263846108e+00 2.38 -5.504439442e+00 2.40 -5.735849492e+00 2.42 -5.959721092e+00 2.44 -6.177510041e+00 2.46 -6.389841306e+00 2.48 -6.594692240e+00 2.50 -6.788189271e+00 2.52 -6.966076229e+00 2.54 -7.123645376e+00 2.56 -7.256646250e+00 2.58 -7.365370864e+00 2.60 -7.452806104e+00 2.62 -7.522140749e+00 2.64 -7.576370932e+00 2.66 -7.618223236e+00 2.68 -7.648782215e+00 2.70 -7.668438038e+00 2.72 -7.677602308e+00 2.74 -7.676669454e+00 2.76 -7.665865857e+00 2.78 -7.644931163e+00 2.80 -7.613777108e+00 2.82 -7.572762282e+00 2.84 -7.522327206e+00 2.86 -7.462891720e+00 2.88 -7.394885724e+00 2.90 -7.318773805e+00 2.92 -7.235035952e+00 2.94 -7.144164109e+00 2.96 -7.046590129e+00 2.98 -6.942451853e+00 3.00 -6.831798567e+00 3.02 -6.714709887e+00 3.04 -6.591337661e+00 3.06 -6.461881395e+00 3.08 -6.326579726e+00 3.10 -6.185708697e+00 3.12 -6.039554075e+00 3.14 -5.888263248e+00 3.16 -5.732092994e+00 3.18 -5.571629797e+00 3.20 -5.407543119e+00 3.22 -5.240599490e+00 3.24 -5.071487606e+00 3.26 -4.900861324e+00 3.28 -4.729350875e+00 3.30 -4.557522142e+00 3.32 -4.385912630e+00 3.34 -4.215014438e+00 3.36 -4.045179658e+00 3.38 -3.876649593e+00 3.40 -3.709663904e+00 3.42 -3.544465455e+00 3.44 -3.381319554e+00 3.46 -3.220510370e+00 3.48 -3.062322015e+00 3.50 -2.907020207e+00 3.52 -2.754830170e+00 3.54 -2.605947053e+00 3.56 -2.460482071e+00 3.58 -2.318530965e+00 3.60 -2.180224830e+00 3.62 -2.045707441e+00 3.64 -1.915126350e+00 3.66 -1.788620944e+00 3.68 -1.666401717e+00 3.70 -1.548706828e+00 3.72 -1.435790562e+00 3.74 -1.327923177e+00 3.76 -1.225385947e+00 3.78 -1.128469036e+00 3.80 -1.037481344e+00 3.82 -9.527392347e-01 3.84 -8.740758512e-01 3.86 -8.041571460e-01 3.88 -7.444163974e-01 3.90 -6.863022408e-01 3.92 -6.304378733e-01 3.94 -5.814244056e-01 3.96 -5.415988995e-01 3.98 -5.086831053e-01 4.00 -4.806929233e-01 4.02 -4.554948414e-01 4.04 -4.331903663e-01 4.06 -4.136749870e-01 4.08 -3.941132908e-01 4.10 -3.726417278e-01 4.12 -3.483752859e-01 4.14 -3.211431082e-01 4.16 -2.911365808e-01 4.18 -2.594198007e-01 4.20 -2.278100499e-01 4.22 -1.974952243e-01 4.24 -1.691691909e-01 4.26 -1.431882394e-01 4.28 -1.197519139e-01 4.30 -9.893038665e-02 4.32 -8.068026091e-02 4.34 -6.488400975e-02 4.36 -5.137706510e-02 4.38 -3.996747203e-02 4.40 -3.045144952e-02 4.42 -2.262373813e-02 4.44 -1.629047310e-02 4.46 -1.126885852e-02 4.48 -7.383795119e-03 4.50 -4.467657399e-03 4.52 -2.358786658e-03 4.54 -8.966845468e-04 4.56 7.700808223e-05 4.58 7.179803866e-04 4.60 1.177132790e-03 4.62 1.534751954e-03 4.64 1.801748568e-03 4.66 1.985934034e-03 4.68 2.094995494e-03 4.70 2.136511977e-03 4.72 2.118333240e-03 4.74 2.049583404e-03 4.76 1.939637519e-03 4.78 1.797819901e-03 4.80 1.633414865e-03 4.82 1.455125194e-03 4.84 1.270122950e-03 4.86 1.085311321e-03 4.88 9.075859831e-04 4.90 7.438436327e-04 4.92 5.998779686e-04 4.94 4.758005584e-04 4.96 3.701330158e-04 4.98 2.813969546e-04 5.00 2.081139886e-04 5.02 1.488057316e-04 5.04 1.019937974e-04 5.06 6.619979982e-05 5.08 3.994535265e-05 5.10 2.175206970e-05 5.12 1.014156479e-05 5.14 3.635451707e-06 5.16 7.553442677e-07 5.18 2.285627711e-08 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