# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Agrawal-A-Mirzaeifar-R--Cu-C # implementation = 2021--Agrawal-A--Cu-C--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 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 3.133926484e+01 0.92 3.496282140e+01 0.94 3.775519091e+01 0.96 3.982452477e+01 0.98 4.126732206e+01 1.00 4.216957140e+01 1.02 4.260778557e+01 1.04 4.264994098e+01 1.06 4.235633008e+01 1.08 4.178033284e+01 1.10 4.096911683e+01 1.12 3.996427096e+01 1.14 3.880237849e+01 1.16 3.751553647e+01 1.18 3.613182484e+01 1.20 3.467573031e+01 1.22 3.316852979e+01 1.24 3.162863591e+01 1.26 3.007190902e+01 1.28 2.851193867e+01 1.30 2.696029667e+01 1.32 2.542676548e+01 1.34 2.391954338e+01 1.36 2.244542881e+01 1.38 2.100998622e+01 1.40 1.961769465e+01 1.42 1.827208096e+01 1.44 1.697583926e+01 1.46 1.573093760e+01 1.48 1.453871337e+01 1.50 1.339995848e+01 1.52 1.231499517e+01 1.54 1.128374355e+01 1.56 1.030578164e+01 1.58 9.380398510e+00 1.60 8.506641494e+00 1.62 7.683357812e+00 1.64 6.909231274e+00 1.66 6.182814653e+00 1.68 5.502557991e+00 1.70 4.866833420e+00 1.72 4.273956821e+00 1.74 3.722206583e+00 1.76 3.209839893e+00 1.78 2.735106751e+00 1.80 2.296261940e+00 1.82 1.891575267e+00 1.84 1.519340182e+00 1.86 1.177880989e+00 1.88 8.655588479e-01 1.90 5.807766438e-01 1.92 3.219829134e-01 1.94 8.767492671e-02 1.96 -1.235989913e-01 1.98 -3.132377667e-01 2.00 -4.825864530e-01 2.02 -6.329356011e-01 2.04 -7.655210363e-01 2.06 -8.815240062e-01 2.08 -9.820716342e-01 2.10 -1.068237628e+00 2.12 -1.141043212e+00 2.14 -1.201458239e+00 2.16 -1.250402451e+00 2.18 -1.288746856e+00 2.20 -1.317315207e+00 2.22 -1.336885547e+00 2.24 -1.348191809e+00 2.26 -1.351925452e+00 2.28 -1.348737120e+00 2.30 -1.339238311e+00 2.32 -1.324003038e+00 2.34 -1.303569488e+00 2.36 -1.278441655e+00 2.38 -1.249090951e+00 2.40 -1.215957787e+00 2.42 -1.179453116e+00 2.44 -1.139959936e+00 2.46 -1.097834760e+00 2.48 -1.053409030e+00 2.50 -1.006990494e+00 2.52 -9.588645176e-01 2.54 -9.092953948e-01 2.56 -8.585275549e-01 2.58 -8.067867528e-01 2.60 -7.542812054e-01 2.62 -7.012026798e-01 2.64 -6.477275364e-01 2.66 -5.940177256e-01 2.68 -5.402217393e-01 2.70 -4.864755200e-01 2.72 -4.329033266e-01 2.74 -3.796185582e-01 2.76 -3.267245393e-01 2.78 -2.743152648e-01 2.80 -2.224761070e-01 2.82 -1.712844870e-01 2.84 -1.208105094e-01 2.86 -7.111756339e-02 2.88 -2.226289016e-02 2.90 2.570188287e-02 2.92 7.273023851e-02 2.94 1.187802976e-01 2.96 1.638143767e-01 2.98 2.077985758e-01 3.00 2.507023942e-01 3.02 2.924983752e-01 3.04 3.331617793e-01 3.06 3.726702847e-01 3.08 4.110037151e-01 3.10 4.481437958e-01 3.12 4.840739360e-01 3.14 5.187790387e-01 3.16 5.522453373e-01 3.18 5.844602593e-01 3.20 6.154123160e-01 3.22 6.450910191e-01 3.24 6.734868229e-01 3.26 7.005910914e-01 3.28 7.263960911e-01 3.30 7.508950069e-01 3.32 7.740819802e-01 3.34 7.959521694e-01 3.36 8.165018289e-01 3.38 8.357284059e-01 3.40 8.536306531e-01 3.42 8.702087533e-01 3.44 8.854644540e-01 3.46 8.994012087e-01 3.48 9.120243216e-01 3.50 9.233410914e-01 3.52 9.333609510e-01 3.54 9.420955995e-01 3.56 9.495591219e-01 3.58 9.557680934e-01 3.60 9.607416644e-01 3.62 9.645016233e-01 3.64 9.670724334e-01 3.66 9.684812430e-01 3.68 9.687578645e-01 3.70 9.679347240e-01 3.72 9.660467784e-01 3.74 9.631314009e-01 3.76 9.592282371e-01 3.78 9.543790300e-01 3.80 9.486274199e-01 3.82 9.420187184e-01 3.84 9.345996629e-01 3.86 9.264181525e-01 3.88 9.175229722e-01 3.90 9.079635072e-01 3.92 8.977894539e-01 3.94 8.870505304e-01 3.96 8.757961925e-01 3.98 8.640753571e-01 4.00 8.519361401e-01 4.02 8.394256085e-01 4.04 8.265895532e-01 4.06 8.134722822e-01 4.08 8.001164385e-01 4.10 7.865628420e-01 4.12 7.728503579e-01 4.14 7.590157914e-01 4.16 7.450938083e-01 4.18 7.311168810e-01 4.20 7.171152596e-01 4.22 7.031169650e-01 4.24 6.891478047e-01 4.26 6.750403239e-01 4.28 6.569856534e-01 4.30 6.246273382e-01 4.32 5.757109044e-01 4.34 5.541115606e-01 4.36 5.434788679e-01 4.38 5.329286920e-01 4.40 5.224676838e-01 4.42 5.121018991e-01 4.44 5.018368409e-01 4.46 4.916774987e-01 4.48 4.816283849e-01 4.50 4.716935687e-01 4.52 4.618767072e-01 4.54 4.521810736e-01 4.56 4.426095839e-01 4.58 4.331648211e-01 4.60 4.238490570e-01 4.62 4.146642732e-01 4.64 4.056121798e-01 4.66 3.966942324e-01 4.68 3.879116488e-01 4.70 3.792654237e-01 4.72 3.707563421e-01 4.74 3.623849932e-01 4.76 3.541517814e-01 4.78 3.460569384e-01 4.80 3.381005335e-01 4.82 3.302824838e-01 4.84 3.226025635e-01 4.86 3.150604130e-01 4.88 3.076555475e-01 4.90 3.003873650e-01 4.92 2.923029247e-01 4.94 2.715731907e-01 4.96 2.107810762e-01 4.98 9.355212809e-02 5.00 -1.475699395e-24 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