# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2015--Pascuet-M-I-Fernandez-J-R--Al-U # implementation = 2015--Pascuet-M-I--Al-U--LAMMPS--ipr2 # composition = Al2U # 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 1.264256466e+03 0.92 1.179077223e+03 0.94 1.101442066e+03 0.96 1.030348044e+03 0.98 9.649680317e+02 1.00 9.046173754e+02 1.02 8.487268219e+02 1.04 7.968205582e+02 1.06 7.484984291e+02 1.08 7.034215708e+02 1.10 6.613008083e+02 1.12 6.218873152e+02 1.14 5.849651053e+02 1.16 5.503450018e+02 1.18 5.178598095e+02 1.20 4.873604524e+02 1.22 4.587128841e+02 1.24 4.317956258e+02 1.26 4.064978055e+02 1.28 3.827175903e+02 1.30 3.603609375e+02 1.32 3.393405939e+02 1.34 3.195752936e+02 1.36 3.009891109e+02 1.38 2.835109341e+02 1.40 2.669581129e+02 1.42 2.495744336e+02 1.44 2.314098876e+02 1.46 2.131052353e+02 1.48 1.951293157e+02 1.50 1.778147243e+02 1.52 1.613870002e+02 1.54 1.459884277e+02 1.56 1.316973254e+02 1.58 1.185436077e+02 1.60 1.065212786e+02 1.62 9.559837656e+01 1.64 8.572484511e+01 1.66 7.683870429e+01 1.68 6.887082737e+01 1.70 6.174859468e+01 1.72 5.539863880e+01 1.74 4.974886283e+01 1.76 4.472987994e+01 1.78 4.027599553e+01 1.80 3.632583343e+01 1.82 3.282268526e+01 1.84 2.971465087e+01 1.86 2.695462487e+01 1.88 2.450016864e+01 1.90 2.231329456e+01 1.92 2.036020163e+01 1.94 1.861097931e+01 1.96 1.703929542e+01 1.98 1.562207611e+01 2.00 1.433918377e+01 2.02 1.317311249e+01 2.04 1.210870220e+01 2.06 1.113287196e+01 2.08 1.023437358e+01 2.10 9.403565773e+00 2.12 8.632209707e+00 2.14 7.913285560e+00 2.16 7.240825565e+00 2.18 6.609755521e+00 2.20 6.015805002e+00 2.22 5.455354848e+00 2.24 4.925349851e+00 2.26 4.423212803e+00 2.28 3.946769807e+00 2.30 3.494185929e+00 2.32 3.063910030e+00 2.34 2.654627745e+00 2.36 2.265221527e+00 2.38 1.894736879e+00 2.40 1.542353950e+00 2.42 1.207363732e+00 2.44 8.891482248e-01 2.46 5.871639494e-01 2.48 3.009283497e-01 2.50 2.999156482e-02 2.52 -2.261246326e-01 2.54 -4.679002825e-01 2.56 -6.958132016e-01 2.58 -9.103638155e-01 2.60 -1.112247775e+00 2.62 -1.301588413e+00 2.64 -1.478751112e+00 2.66 -1.644375281e+00 2.68 -1.798906732e+00 2.70 -1.942783247e+00 2.72 -2.076434044e+00 2.74 -2.200279317e+00 2.76 -2.314729832e+00 2.78 -2.420186605e+00 2.80 -2.517040630e+00 2.82 -2.605672653e+00 2.84 -2.686453022e+00 2.86 -2.759741557e+00 2.88 -2.825879435e+00 2.90 -2.885143292e+00 2.92 -2.937785778e+00 2.94 -2.984061147e+00 2.96 -3.024224180e+00 2.98 -3.058529123e+00 3.00 -3.087228759e+00 3.02 -3.110564114e+00 3.04 -3.128706539e+00 3.06 -3.141987888e+00 3.08 -3.150864116e+00 3.10 -3.155348460e+00 3.12 -3.155668193e+00 3.14 -3.152047897e+00 3.16 -3.144706475e+00 3.18 -3.133856930e+00 3.20 -3.119706182e+00 3.22 -3.102454932e+00 3.24 -3.082297561e+00 3.26 -3.059422070e+00 3.28 -3.034010041e+00 3.30 -3.006236638e+00 3.32 -2.976270619e+00 3.34 -2.944274382e+00 3.36 -2.910404021e+00 3.38 -2.874809404e+00 3.40 -2.837634263e+00 3.42 -2.799016295e+00 3.44 -2.759087281e+00 3.46 -2.717973202e+00 3.48 -2.675794375e+00 3.50 -2.632665589e+00 3.52 -2.588696242e+00 3.54 -2.543990493e+00 3.56 -2.498647405e+00 3.58 -2.452761100e+00 3.60 -2.406420906e+00 3.62 -2.359711513e+00 3.64 -2.312713123e+00 3.66 -2.265501605e+00 3.68 -2.218148638e+00 3.70 -2.170721869e+00 3.72 -2.123285052e+00 3.74 -2.075898197e+00 3.76 -2.028617712e+00 3.78 -1.981496540e+00 3.80 -1.934584296e+00 3.82 -1.887927404e+00 3.84 -1.841569221e+00 3.86 -1.795550168e+00 3.88 -1.749907854e+00 3.90 -1.704677193e+00 3.92 -1.659890522e+00 3.94 -1.615577714e+00 3.96 -1.571766288e+00 3.98 -1.528481514e+00 4.00 -1.485746516e+00 4.02 -1.443582374e+00 4.04 -1.402008215e+00 4.06 -1.361041309e+00 4.08 -1.320697156e+00 4.10 -1.280989578e+00 4.12 -1.241930792e+00 4.14 -1.203531500e+00 4.16 -1.165800962e+00 4.18 -1.128747066e+00 4.20 -1.092376409e+00 4.22 -1.056694357e+00 4.24 -1.021705114e+00 4.26 -9.869537104e-01 4.28 -9.427452863e-01 4.30 -8.551761876e-01 4.32 -6.672058909e-01 4.34 -5.339309351e-01 4.36 -5.052286309e-01 4.38 -4.773548400e-01 4.40 -4.502979038e-01 4.42 -4.240457596e-01 4.44 -3.985859842e-01 4.46 -3.739058353e-01 4.48 -3.499922900e-01 4.50 -3.268320821e-01 4.52 -3.044117366e-01 4.54 -2.827176023e-01 4.56 -2.617358829e-01 4.58 -2.414526658e-01 4.60 -2.218539495e-01 4.62 -2.029256690e-01 4.64 -1.846537204e-01 4.66 -1.670239823e-01 4.68 -1.500223380e-01 4.70 -1.336346941e-01 4.72 -1.178469995e-01 4.74 -1.026452622e-01 4.76 -8.801556473e-02 4.78 -7.394407941e-02 4.80 -6.041708149e-02 4.82 -4.742096180e-02 4.84 -3.494223826e-02 4.86 -2.296756640e-02 4.88 -1.148374910e-02 4.90 -4.777454015e-04 4.92 9.175874464e-03 4.94 6.175511245e-03 4.96 -3.178099071e-02 4.98 -7.967309459e-02 5.00 -3.942233509e-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