# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Sivaraman-G-Csanyi-G-Vazquez-Mayagoitia-A-et-al--Hf-O # implementation = 2022--Sivaraman-G--Hf-O--LAMMPS--ipr1 # composition = 7282 # 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 2024-11-27 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 1.643149579e+02 0.92 1.514988609e+02 0.94 1.401816653e+02 0.96 1.295214270e+02 0.98 1.193859876e+02 1.00 1.098779796e+02 1.02 1.011038647e+02 1.04 9.293696416e+01 1.06 8.516975716e+01 1.08 7.768625988e+01 1.10 7.055415908e+01 1.12 6.364207713e+01 1.14 5.707156042e+01 1.16 5.108516973e+01 1.18 4.535060362e+01 1.20 3.985110183e+01 1.22 3.463141228e+01 1.24 2.962958452e+01 1.26 2.482085401e+01 1.28 2.020083910e+01 1.30 1.584640329e+01 1.32 1.180132136e+01 1.34 8.039740111e+00 1.36 4.692644009e+00 1.38 1.769122108e+00 1.40 -9.262463628e-01 1.42 -3.407166185e+00 1.44 -5.760986883e+00 1.46 -8.030302494e+00 1.48 -1.026336427e+01 1.50 -1.242657455e+01 1.52 -1.448397400e+01 1.54 -1.640952172e+01 1.56 -1.825319687e+01 1.58 -2.001842957e+01 1.60 -2.166716538e+01 1.62 -2.313113229e+01 1.64 -2.438777028e+01 1.66 -2.542807721e+01 1.68 -2.625968001e+01 1.70 -2.690545484e+01 1.72 -2.738452406e+01 1.74 -2.771574197e+01 1.76 -2.792914649e+01 1.78 -2.805635751e+01 1.80 -2.818591966e+01 1.82 -2.831939983e+01 1.84 -2.844774879e+01 1.86 -2.856227650e+01 1.88 -2.865586671e+01 1.90 -2.872394426e+01 1.92 -2.876546699e+01 1.94 -2.878458784e+01 1.96 -2.880054714e+01 1.98 -2.882165269e+01 2.00 -2.884867392e+01 2.02 -2.887544821e+01 2.04 -2.889981030e+01 2.06 -2.891886704e+01 2.08 -2.893048418e+01 2.10 -2.893099308e+01 2.12 -2.891096668e+01 2.14 -2.887513077e+01 2.16 -2.883042452e+01 2.18 -2.878494850e+01 2.20 -2.874754559e+01 2.22 -2.872165617e+01 2.24 -2.870695539e+01 2.26 -2.869866245e+01 2.28 -2.868764909e+01 2.30 -2.866199162e+01 2.32 -2.860983519e+01 2.34 -2.852239395e+01 2.36 -2.839542926e+01 2.38 -2.822861862e+01 2.40 -2.802408095e+01 2.42 -2.778575133e+01 2.44 -2.751977865e+01 2.46 -2.723821472e+01 2.48 -2.697175213e+01 2.50 -2.673630188e+01 2.52 -2.654129229e+01 2.54 -2.639115261e+01 2.56 -2.628556223e+01 2.58 -2.622085797e+01 2.60 -2.619117286e+01 2.62 -2.618764139e+01 2.64 -2.618899829e+01 2.66 -2.618842194e+01 2.68 -2.618425762e+01 2.70 -2.617666736e+01 2.72 -2.616713289e+01 2.74 -2.615780952e+01 2.76 -2.615100082e+01 2.78 -2.614884247e+01 2.80 -2.615308633e+01 2.82 -2.616484854e+01 2.84 -2.618431911e+01 2.86 -2.621055169e+01 2.88 -2.624144406e+01 2.90 -2.627391867e+01 2.92 -2.630422259e+01 2.94 -2.632824392e+01 2.96 -2.634177416e+01 2.98 -2.634069368e+01 3.00 -2.632109328e+01 3.02 -2.627936023e+01 3.04 -2.621225729e+01 3.06 -2.611701422e+01 3.08 -2.600216489e+01 3.10 -2.588211988e+01 3.12 -2.575683850e+01 3.14 -2.562620691e+01 3.16 -2.549014533e+01 3.18 -2.534860757e+01 3.20 -2.520158377e+01 3.22 -2.504910603e+01 3.24 -2.489125592e+01 3.26 -2.472817292e+01 3.28 -2.456006216e+01 3.30 -2.438720061e+01 3.32 -2.420994055e+01 3.34 -2.402871003e+01 3.36 -2.384401017e+01 3.38 -2.365640964e+01 3.40 -2.346653696e+01 3.42 -2.327507149e+01 3.44 -2.308273361e+01 3.46 -2.289027494e+01 3.48 -2.269947959e+01 3.50 -2.251331375e+01 3.52 -2.233268963e+01 3.54 -2.215837259e+01 3.56 -2.199104601e+01 3.58 -2.183130572e+01 3.60 -2.167964968e+01 3.62 -2.153646271e+01 3.64 -2.140199698e+01 3.66 -2.127635019e+01 3.68 -2.115944450e+01 3.70 -2.105101041e+01 3.72 -2.095058112e+01 3.74 -2.085750281e+01 3.76 -2.077096540e+01 3.78 -2.069005529e+01 3.80 -2.061382702e+01 3.82 -2.054138532e+01 3.84 -2.047196441e+01 3.86 -2.040499041e+01 3.88 -2.034011479e+01 3.90 -2.027721357e+01 3.92 -2.021635450e+01 3.94 -2.015774110e+01 3.96 -2.010164625e+01 3.98 -2.004834752e+01 4.00 -1.999807351e+01 4.02 -1.994877574e+01 4.04 -1.989846551e+01 4.06 -1.984734335e+01 4.08 -1.979553777e+01 4.10 -1.974311611e+01 4.12 -1.969010090e+01 4.14 -1.963648986e+01 4.16 -1.958227827e+01 4.18 -1.952748240e+01 4.20 -1.947216286e+01 4.22 -1.941644597e+01 4.24 -1.936054088e+01 4.26 -1.930474931e+01 4.28 -1.924946461e+01 4.30 -1.919515701e+01 4.32 -1.914234348e+01 4.34 -1.909194192e+01 4.36 -1.904690782e+01 4.38 -1.900804412e+01 4.40 -1.897545147e+01 4.42 -1.894890570e+01 4.44 -1.892786180e+01 4.46 -1.891150249e+01 4.48 -1.889882635e+01 4.50 -1.888876083e+01 4.52 -1.888027933e+01 4.54 -1.887250110e+01 4.56 -1.886475846e+01 4.58 -1.885662466e+01 4.60 -1.884790508e+01 4.62 -1.883860100e+01 4.64 -1.882885816e+01 4.66 -1.881891148e+01 4.68 -1.880903470e+01 4.70 -1.879949979e+01 4.72 -1.879054815e+01 4.74 -1.878237280e+01 4.76 -1.877510991e+01 4.78 -1.876883737e+01 4.80 -1.876357811e+01 4.82 -1.875930661e+01 4.84 -1.875595707e+01 4.86 -1.875343257e+01 4.88 -1.875161449e+01 4.90 -1.875037223e+01 4.92 -1.874957298e+01 4.94 -1.874909160e+01 4.96 -1.874882087e+01 4.98 -1.874868210e+01 5.00 -1.874863631e+01 5.02 -1.874863631e+01 5.04 -1.874863631e+01 5.06 -1.874863631e+01 5.08 -1.874863631e+01 5.10 -1.874863631e+01 5.12 -1.874863631e+01 5.14 -1.874863631e+01 5.16 -1.874863631e+01 5.18 -1.874863631e+01 5.20 -1.874863631e+01 5.22 -1.874863631e+01 5.24 -1.874863631e+01 5.26 -1.874863631e+01 5.28 -1.874863631e+01 5.30 -1.874863631e+01 5.32 -1.874863631e+01 5.34 -1.874863631e+01 5.36 -1.874863631e+01 5.38 -1.874863631e+01 5.40 -1.874863631e+01 5.42 -1.874863631e+01 5.44 -1.874863631e+01 5.46 -1.874863631e+01 5.48 -1.874863631e+01 5.50 -1.874863631e+01 5.52 -1.874863631e+01 5.54 -1.874863631e+01 5.56 -1.874863631e+01 5.58 -1.874863631e+01 5.60 -1.874863631e+01 5.62 -1.874863631e+01 5.64 -1.874863631e+01 5.66 -1.874863631e+01 5.68 -1.874863631e+01 5.70 -1.874863631e+01 5.72 -1.874863631e+01 5.74 -1.874863631e+01 5.76 -1.874863631e+01 5.78 -1.874863631e+01 5.80 -1.874863631e+01 5.82 -1.874863631e+01 5.84 -1.874863631e+01 5.86 -1.874863631e+01 5.88 -1.874863631e+01 5.90 -1.874863631e+01 5.92 -1.874863631e+01 5.94 -1.874863631e+01 5.96 -1.874863631e+01 5.98 -1.874863631e+01 6.00 -1.874863631e+01