# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2015--Zhou-X-W-Ward-D-K-Foster-M-E--C-Cu # implementation = 2015--Zhou-X-W--C-Cu--LAMMPS--ipr1 # composition = C2Cu # 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 2.00 6.531067327e+01 2.02 6.062619078e+01 2.04 5.680312903e+01 2.06 5.321003726e+01 2.08 4.984651955e+01 2.10 4.626047639e+01 2.12 4.334706085e+01 2.14 4.060911589e+01 2.16 3.766241868e+01 2.18 3.524651008e+01 2.20 3.297044159e+01 2.22 3.083307900e+01 2.24 2.854549027e+01 2.26 2.667896738e+01 2.28 2.492610558e+01 2.30 2.328034752e+01 2.32 2.152205873e+01 2.34 2.008932160e+01 2.36 1.874647167e+01 2.38 1.731191728e+01 2.40 1.614363895e+01 2.42 1.504902048e+01 2.44 1.402353695e+01 2.46 1.292831487e+01 2.48 1.203710708e+01 2.50 1.120253389e+01 2.52 1.042110926e+01 2.54 9.586887993e+00 2.56 8.908681559e+00 2.58 8.273989705e+00 2.60 7.680125911e+00 2.62 7.046498600e+00 2.64 6.531908617e+00 2.66 6.050720143e+00 2.68 5.537591244e+00 2.70 5.121240646e+00 2.72 4.734345912e+00 2.74 4.383439088e+00 2.76 4.016500391e+00 2.78 3.726184389e+00 2.80 3.455397402e+00 2.82 3.199028666e+00 2.84 2.917370281e+00 2.86 2.682465208e+00 2.88 2.457411917e+00 2.90 2.218571480e+00 2.92 2.024857101e+00 2.94 1.844454357e+00 2.96 1.676521421e+00 2.98 1.498855445e+00 3.00 1.355043557e+00 3.02 1.221376027e+00 3.04 1.097204592e+00 3.06 9.661433653e-01 3.08 8.603194000e-01 3.10 7.622019227e-01 3.12 6.712923973e-01 3.14 5.756231040e-01 3.16 4.986209040e-01 3.18 4.274514240e-01 3.20 3.527670480e-01 3.22 2.928376880e-01 3.24 2.376161336e-01 3.26 1.867894997e-01 3.28 1.337079661e-01 3.30 9.133459947e-02 3.32 5.249443093e-02 3.34 1.694803949e-02 3.36 -2.083542727e-02 3.38 -5.104706875e-02 3.40 -7.843082750e-02 3.42 -1.031902093e-01 3.44 -1.255153188e-01 3.46 -1.455837092e-01 3.48 -1.635611783e-01 3.50 -1.796025162e-01 3.52 -1.938522052e-01 3.54 -2.064450771e-01 3.56 -2.175069294e-01 3.58 -2.271551008e-01 3.60 -2.354990142e-01 3.62 -2.426406841e-01 3.64 -2.486751903e-01 3.66 -2.536911262e-01 3.68 -2.577710145e-01 3.70 -2.609917002e-01 3.72 -2.634247167e-01 3.74 -2.651366313e-01 3.76 -2.661893652e-01 3.78 -2.666404974e-01 3.80 -2.665435470e-01 3.82 -2.659482386e-01 3.84 -2.649007498e-01 3.86 -2.634439455e-01 3.88 -2.616175946e-01 3.90 -2.594585739e-01 3.92 -2.570010608e-01 3.94 -2.542767107e-01 3.96 -2.513148257e-01 3.98 -2.481425115e-01 4.00 -2.447848238e-01 4.02 -2.412649063e-01 4.04 -2.376041196e-01 4.06 -2.338221612e-01 4.08 -2.299371797e-01 4.10 -2.259658779e-01 4.12 -2.219236141e-01 4.14 -2.178244934e-01 4.16 -2.136814535e-01 4.18 -2.095063469e-01 4.20 -2.053100155e-01 4.22 -2.011023612e-01 4.24 -1.968924134e-01 4.26 -1.926883891e-01 4.28 -1.884977511e-01 4.30 -1.843272628e-01 4.32 -1.801830374e-01 4.34 -1.760705860e-01 4.36 -1.719948608e-01 4.38 -1.679602965e-01 4.40 -1.639708486e-01 4.42 -1.600300298e-01 4.44 -1.561409423e-01 4.46 -1.523063093e-01 4.48 -1.485285048e-01 4.50 -1.448095795e-01 4.52 -1.411512871e-01 4.54 -1.375551074e-01 4.56 -1.340222681e-01 4.58 -1.305537655e-01 4.60 -1.271503837e-01 4.62 -1.238127116e-01 4.64 -1.205411599e-01 4.66 -1.173359769e-01 4.68 -1.141972618e-01 4.70 -1.111249780e-01 4.72 -1.081189665e-01 4.74 -1.051789560e-01 4.76 -1.023045749e-01 4.78 -9.949535962e-02 4.80 -9.675076458e-02 4.82 -9.407017086e-02 4.84 -9.145289354e-02 4.86 -8.889818923e-02 4.88 -8.640526274e-02 4.90 -8.397327300e-02 4.92 -8.160133887e-02 4.94 -7.928854538e-02 4.96 -7.703394686e-02 4.98 -7.483657304e-02 5.00 -7.269543183e-02 5.02 -7.060951457e-02 5.04 -6.857779786e-02 5.06 -6.659924879e-02 5.08 -6.467282540e-02 5.10 -6.279748165e-02 5.12 -6.097216852e-02 5.14 -5.919583663e-02 5.16 -5.746743845e-02 5.18 -5.578592932e-02 5.20 -5.386980114e-02 5.22 -5.093446138e-02 5.24 -4.707650782e-02 5.26 -4.248419366e-02 5.28 -3.736773103e-02 5.30 -3.194881283e-02 5.32 -2.645024650e-02 5.34 -2.108614510e-02 5.36 -1.605307629e-02 5.38 -1.152249743e-02 5.40 -7.634733604e-03 5.42 -4.494670947e-03 5.44 -2.169252090e-03 5.46 -6.867760756e-04 5.48 -3.792726618e-05 5.50 -1.677569322e-16 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