# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2004--Zhou-X-W-Johnson-R-A-Wadley-H-N-G--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr # implementation = 2004--Zhou-X-W--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr--LAMMPS--ipr1 # composition = Pb2Ta # 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 2024-04-11 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 nan 0.92 nan 0.94 nan 0.96 nan 0.98 nan 1.00 nan 1.02 nan 1.04 nan 1.06 nan 1.08 nan 1.10 nan 1.12 nan 1.14 5.886470575e+02 1.16 5.485554423e+02 1.18 5.114746618e+02 1.20 4.771405631e+02 1.22 4.453085224e+02 1.24 4.157608777e+02 1.26 3.883095593e+02 1.28 3.627927886e+02 1.30 3.390672728e+02 1.32 3.169996372e+02 1.34 2.964612074e+02 1.36 2.773276900e+02 1.38 2.594818636e+02 1.40 2.428165060e+02 1.42 2.272359257e+02 1.44 2.126558695e+02 1.46 1.990024978e+02 1.48 1.862111682e+02 1.50 1.742252171e+02 1.52 1.629944038e+02 1.54 1.524729283e+02 1.56 1.426173420e+02 1.58 1.333851260e+02 1.60 1.247343184e+02 1.62 1.166240698e+02 1.64 1.090154996e+02 1.66 1.018741915e+02 1.68 9.517217480e+01 1.70 8.887895685e+01 1.72 8.296731243e+01 1.74 7.742500177e+01 1.76 7.223118877e+01 1.78 6.736212105e+01 1.80 6.279566962e+01 1.82 5.851118528e+01 1.84 5.448949045e+01 1.86 5.071293675e+01 1.88 4.716550071e+01 1.90 4.383283684e+01 1.92 4.070226430e+01 1.94 3.776270484e+01 1.96 3.500451100e+01 1.98 3.241917798e+01 2.00 2.999893662e+01 2.02 2.773630193e+01 2.04 2.562368063e+01 2.06 2.365314255e+01 2.08 2.181640301e+01 2.10 2.010497142e+01 2.12 1.851039937e+01 2.14 1.702451976e+01 2.16 1.563962527e+01 2.18 1.434856449e+01 2.20 1.314475782e+01 2.22 1.202216776e+01 2.24 1.097523848e+01 2.26 9.998824841e+00 2.28 9.088124229e+00 2.30 8.238610736e+00 2.32 7.445987267e+00 2.34 6.706210722e+00 2.36 6.015539016e+00 2.38 5.370091434e+00 2.40 4.766245591e+00 2.42 4.200726934e+00 2.44 3.670627901e+00 2.46 3.173406759e+00 2.48 2.706959586e+00 2.50 2.269764120e+00 2.52 1.860456250e+00 2.54 1.477734546e+00 2.56 1.120359316e+00 2.58 7.871457070e-01 2.60 4.769546488e-01 2.62 1.886849967e-01 2.64 -7.873758125e-02 2.66 -3.263592868e-01 2.68 -5.552053470e-01 2.70 -7.662791409e-01 2.72 -9.605606770e-01 2.74 -1.139003748e+00 2.76 -1.302532414e+00 2.78 -1.452037116e+00 2.80 -1.588372720e+00 2.82 -1.712354070e+00 2.84 -1.824755712e+00 2.86 -1.926310776e+00 2.88 -2.017711045e+00 2.90 -2.099607766e+00 2.92 -2.172613086e+00 2.94 -2.237302002e+00 2.96 -2.294214708e+00 2.98 -2.343859239e+00 3.00 -2.386714273e+00 3.02 -2.423231957e+00 3.04 -2.453839913e+00 3.06 -2.478946674e+00 3.08 -2.498939121e+00 3.10 -2.514187568e+00 3.12 -2.525044846e+00 3.14 -2.531852273e+00 3.16 -2.534930688e+00 3.18 -2.534585050e+00 3.20 -2.531100146e+00 3.22 -2.524737240e+00 3.24 -2.515730791e+00 3.26 -2.504289992e+00 3.28 -2.490670249e+00 3.30 -2.474985471e+00 3.32 -2.457284740e+00 3.34 -2.437611158e+00 3.36 -2.416003960e+00 3.38 -2.392500532e+00 3.40 -2.367137494e+00 3.42 -2.339952651e+00 3.44 -2.310980100e+00 3.46 -2.280231569e+00 3.48 -2.247705928e+00 3.50 -2.213402657e+00 3.52 -2.177320298e+00 3.54 -2.139455712e+00 3.56 -2.099804341e+00 3.58 -2.058361672e+00 3.60 -2.015125999e+00 3.62 -1.970102497e+00 3.64 -1.923308486e+00 3.66 -1.874779607e+00 3.68 -1.824576454e+00 3.70 -1.772791065e+00 3.72 -1.719552517e+00 3.74 -1.665030876e+00 3.76 -1.609438777e+00 3.78 -1.553030121e+00 3.80 -1.496095646e+00 3.82 -1.438955458e+00 3.84 -1.381948964e+00 3.86 -1.325422940e+00 3.88 -1.269718689e+00 3.90 -1.215159362e+00 3.92 -1.162037387e+00 3.94 -1.110609558e+00 3.96 -1.061083283e+00 3.98 -1.013617866e+00 4.00 -9.683225380e-01 4.02 -9.252584746e-01 4.04 -8.844429740e-01 4.06 -8.458551397e-01 4.08 -8.094424158e-01 4.10 -7.751255450e-01 4.12 -7.428128086e-01 4.14 -7.123939417e-01 4.16 -6.837538186e-01 4.18 -6.567745264e-01 4.20 -6.313387913e-01 4.22 -6.073325699e-01 4.24 -5.846468990e-01 4.26 -5.631791177e-01 4.28 -5.428335799e-01 4.30 -5.235219675e-01 4.32 -5.051633033e-01 4.34 -4.876837488e-01 4.36 -4.710162554e-01 4.38 -4.551001235e-01 4.40 -4.398805117e-01 4.42 -4.253079279e-01 4.44 -4.113377225e-01 4.46 -3.979296017e-01 4.48 -3.850471667e-01 4.50 -3.726574882e-01 4.52 -3.607307156e-01 4.54 -3.492397230e-01 4.56 -3.381597902e-01 4.58 -3.274683171e-01 4.60 -3.171445695e-01 4.62 -3.071694524e-01 4.64 -2.975253104e-01 4.66 -2.881957497e-01 4.68 -2.791654825e-01 4.70 -2.704201892e-01 4.72 -2.619463981e-01 4.74 -2.537313799e-01 4.76 -2.457630567e-01 4.78 -2.380299235e-01 4.80 -2.305189078e-01 4.82 -2.232239451e-01 4.84 -2.161324406e-01 4.86 -2.092346474e-01 4.88 -2.025211769e-01 4.90 -1.959829901e-01 4.92 -1.896114054e-01 4.94 -1.833981178e-01 4.96 -1.773352322e-01 4.98 -1.714153112e-01 5.00 -1.656314364e-01 5.02 -1.599772838e-01 5.04 -1.544472090e-01 5.06 -1.490363429e-01 5.08 -1.437406862e-01 5.10 -1.385572040e-01 5.12 -1.334839068e-01 5.14 -1.285199118e-01 5.16 -1.236654714e-01 5.18 -1.189219601e-01 5.20 -1.142918104e-01 5.22 -1.097783912e-01 5.24 -1.053858282e-01 5.26 -1.011186564e-01 5.28 -9.698104186e-02 5.30 -9.297797466e-02 5.32 -8.911420581e-02 5.34 -8.539373848e-02 5.36 -8.181955948e-02 5.38 -7.839342993e-02 5.40 -7.511574871e-02 5.42 -7.198549469e-02 5.44 -6.900024633e-02 5.46 -6.615626988e-02 5.48 -6.344866278e-02 5.50 -6.087153572e-02 5.52 -5.841821645e-02 5.54 -5.608145954e-02 5.56 -5.385364911e-02 5.58 -5.172698482e-02 5.60 -4.969364482e-02 5.62 -4.774592294e-02 5.64 -4.587633946e-02 5.66 -4.407772741e-02 5.68 -4.234329729e-02 5.70 -4.066668380e-02 5.72 -3.904197865e-02 5.74 -3.746375319e-02 5.76 -3.592707423e-02 5.78 -3.442751601e-02 5.80 -3.296116903e-02 5.82 -3.152464987e-02 5.84 -3.011511065e-02 5.86 -2.873024839e-02 5.88 -2.736831375e-02 5.90 -2.602811744e-02 5.92 -2.470903271e-02 5.94 -2.341099118e-02 5.96 -2.213446988e-02 5.98 -2.088046825e-02 6.00 -1.965046927e-02