# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Ostovari-Moghaddam-A-Fereidonnejad-R-Moaddeli-M-et-al--Zr-Co # implementation = 2025--Ostovari-Moghaddam-A--Zr-Co--LAMMPS--ipr1 # composition = Co2Zr # 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 2025-07-01 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 2.293114342e+02 0.92 2.167311666e+02 0.94 2.047773423e+02 0.96 1.934202850e+02 0.98 1.826316851e+02 1.00 1.723845378e+02 1.02 1.626530840e+02 1.04 1.534127536e+02 1.06 1.446401120e+02 1.08 1.363128081e+02 1.10 1.284095254e+02 1.12 1.209099348e+02 1.14 1.137946499e+02 1.16 1.070451840e+02 1.18 1.006439094e+02 1.20 9.457401795e+01 1.22 8.881948392e+01 1.24 8.336502835e+01 1.26 7.819608495e+01 1.28 7.329876759e+01 1.30 6.865983927e+01 1.32 6.426668242e+01 1.34 6.010727061e+01 1.36 5.617014153e+01 1.38 5.244437114e+01 1.40 4.891954899e+01 1.42 4.558575473e+01 1.44 4.243353560e+01 1.46 3.945388496e+01 1.48 3.663822183e+01 1.50 3.397837125e+01 1.52 3.146654567e+01 1.54 2.909532709e+01 1.56 2.685765001e+01 1.58 2.474678518e+01 1.60 2.275632411e+01 1.62 2.088016419e+01 1.64 1.911249460e+01 1.66 1.744778277e+01 1.68 1.588076152e+01 1.70 1.440641673e+01 1.72 1.301997560e+01 1.74 1.171689544e+01 1.76 1.049285298e+01 1.78 9.343734144e+00 1.80 8.265624293e+00 1.82 7.254798941e+00 1.84 6.307714862e+00 1.86 5.421001628e+00 1.88 4.591453506e+00 1.90 3.816021751e+00 1.92 3.091807244e+00 1.94 2.416053452e+00 1.96 1.786139738e+00 1.98 1.199574955e+00 2.00 6.539913370e-01 2.02 1.471386857e-01 2.04 -3.231211952e-01 2.06 -7.588197990e-01 2.08 -1.161886968e+00 2.10 -1.534155730e+00 2.12 -1.877366887e+00 2.14 -2.193173413e+00 2.16 -2.483144643e+00 2.18 -2.748770260e+00 2.20 -2.991464109e+00 2.22 -3.212567831e+00 2.24 -3.413354322e+00 2.26 -3.595031041e+00 2.28 -3.758743164e+00 2.30 -3.905576578e+00 2.32 -4.036560758e+00 2.34 -4.152671489e+00 2.36 -4.254833473e+00 2.38 -4.343922813e+00 2.40 -4.420769378e+00 2.42 -4.486159057e+00 2.44 -4.540835916e+00 2.46 -4.585507770e+00 2.48 -4.621087823e+00 2.50 -4.648465542e+00 2.52 -4.666925092e+00 2.54 -4.677834502e+00 2.56 -4.681726668e+00 2.58 -4.679105136e+00 2.60 -4.670445563e+00 2.62 -4.656197105e+00 2.64 -4.636783754e+00 2.66 -4.612605593e+00 2.68 -4.584040004e+00 2.70 -4.551442817e+00 2.72 -4.515149397e+00 2.74 -4.475475687e+00 2.76 -4.432719199e+00 2.78 -4.387159954e+00 2.80 -4.339061383e+00 2.82 -4.288671176e+00 2.84 -4.236222102e+00 2.86 -4.181932777e+00 2.88 -4.126008405e+00 2.90 -4.068641476e+00 2.92 -4.010012434e+00 2.94 -3.950290311e+00 2.96 -3.889633332e+00 2.98 -3.828189487e+00 3.00 -3.766097079e+00 3.02 -3.703485240e+00 3.04 -3.640474431e+00 3.06 -3.577176904e+00 3.08 -3.513697153e+00 3.10 -3.450132336e+00 3.12 -3.386572680e+00 3.14 -3.323101862e+00 3.16 -3.259797374e+00 3.18 -3.196730870e+00 3.20 -3.133968492e+00 3.22 -3.071571182e+00 3.24 -3.009594982e+00 3.26 -2.948091309e+00 3.28 -2.887107228e+00 3.30 -2.826685701e+00 3.32 -2.766865831e+00 3.34 -2.707683087e+00 3.36 -2.649169520e+00 3.38 -2.591353974e+00 3.40 -2.534262273e+00 3.42 -2.477917410e+00 3.44 -2.422339721e+00 3.46 -2.367547050e+00 3.48 -2.313554907e+00 3.50 -2.260376616e+00 3.52 -2.208023458e+00 3.54 -2.156504799e+00 3.56 -2.105828221e+00 3.58 -2.055999643e+00 3.60 -2.007023426e+00 3.62 -1.958902489e+00 3.64 -1.911638404e+00 3.66 -1.865231493e+00 3.68 -1.819680922e+00 3.70 -1.774984777e+00 3.72 -1.731140157e+00 3.74 -1.688143238e+00 3.76 -1.645989352e+00 3.78 -1.604673052e+00 3.80 -1.564188179e+00 3.82 -1.524527914e+00 3.84 -1.485684844e+00 3.86 -1.447651011e+00 3.88 -1.410417959e+00 3.90 -1.373976789e+00 3.92 -1.338318194e+00 3.94 -1.303432509e+00 3.96 -1.269309744e+00 3.98 -1.235939625e+00 4.00 -1.203311625e+00 4.02 -1.171414999e+00 4.04 -1.140238813e+00 4.06 -1.109771971e+00 4.08 -1.080003245e+00 4.10 -1.050921294e+00 4.12 -1.022514693e+00 4.14 -9.947719522e-01 4.16 -9.676815353e-01 4.18 -9.412318802e-01 4.20 -9.154114158e-01 4.22 -8.902085777e-01 4.24 -8.656118236e-01 4.26 -8.417150100e-01 4.28 -8.206443690e-01 4.30 -8.079727273e-01 4.32 -8.039233352e-01 4.34 -7.869517708e-01 4.36 -7.653596086e-01 4.38 -7.442820088e-01 4.40 -7.237091635e-01 4.42 -7.036313232e-01 4.44 -6.840388050e-01 4.46 -6.649220000e-01 4.48 -6.462713802e-01 4.50 -6.280775045e-01 4.52 -6.103310249e-01 4.54 -5.930226911e-01 4.56 -5.761433555e-01 4.58 -5.596839776e-01 4.60 -5.436356273e-01 4.62 -5.279894890e-01 4.64 -5.127368641e-01 4.66 -4.978691741e-01 4.68 -4.833779623e-01 4.70 -4.692548968e-01 4.72 -4.554917712e-01 4.74 -4.420805069e-01 4.76 -4.290131535e-01 4.78 -4.162818906e-01 4.80 -4.038790279e-01 4.82 -3.917970059e-01 4.84 -3.800283961e-01 4.86 -3.685659014e-01 4.88 -3.574023559e-01 4.90 -3.465307244e-01 4.92 -3.355825611e-01 4.94 -3.199713527e-01 4.96 -2.843672962e-01 4.98 -1.842555581e-01 5.00 -4.230972541e-22 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