# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2016--Zhang-P-Trinkle-D-R--Ti-O # implementation = 2016--Zhang-P--Ti-O--LAMMPS--ipr1 # composition = OTi2 # 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 nan 0.92 nan 0.94 nan 0.96 -9.336769432e+00 0.98 -9.705874817e+00 1.00 -1.017455473e+01 1.02 -1.068530533e+01 1.04 -1.121490629e+01 1.06 -1.184630140e+01 1.08 -1.226701253e+01 1.10 -1.247828329e+01 1.12 -1.243049463e+01 1.14 -1.201548563e+01 1.16 -1.146667215e+01 1.18 -1.093329862e+01 1.20 -1.038537807e+01 1.22 -9.881305163e+00 1.24 -9.584516656e+00 1.26 -9.385911274e+00 1.28 -9.112176178e+00 1.30 -8.842719454e+00 1.32 -8.588717845e+00 1.34 -8.386138913e+00 1.36 -8.067475829e+00 1.38 -7.623449109e+00 1.40 -7.130964545e+00 1.42 -6.664727069e+00 1.44 -6.285183391e+00 1.46 -6.015292892e+00 1.48 -5.816206037e+00 1.50 -5.640339880e+00 1.52 -5.468992955e+00 1.54 -5.287747846e+00 1.56 -5.083054965e+00 1.58 -4.866059411e+00 1.60 -4.671897377e+00 1.62 -4.540788116e+00 1.64 -4.411244822e+00 1.66 -4.275519941e+00 1.68 -4.136266776e+00 1.70 -3.998719800e+00 1.72 -3.873644758e+00 1.74 -3.763107971e+00 1.76 -3.673811086e+00 1.78 -3.629842623e+00 1.80 -3.642911263e+00 1.82 -3.716312781e+00 1.84 -3.846898301e+00 1.86 -3.973994465e+00 1.88 -4.073543377e+00 1.90 -4.140653231e+00 1.92 -4.171598185e+00 1.94 -4.163571461e+00 1.96 -4.121847672e+00 1.98 -4.063705736e+00 2.00 -3.991048990e+00 2.02 -3.905859211e+00 2.04 -3.810584812e+00 2.06 -3.708092659e+00 2.08 -3.595126482e+00 2.10 -3.475711724e+00 2.12 -3.360049808e+00 2.14 -3.261737005e+00 2.16 -3.199467782e+00 2.18 -3.182062654e+00 2.20 -3.201184516e+00 2.22 -3.218302427e+00 2.24 -3.231646084e+00 2.26 -3.241304956e+00 2.28 -3.246752899e+00 2.30 -3.247121155e+00 2.32 -3.237574639e+00 2.34 -3.210403510e+00 2.36 -3.164103856e+00 2.38 -3.097722390e+00 2.40 -3.010049073e+00 2.42 -2.900262952e+00 2.44 -2.770492143e+00 2.46 -2.623571063e+00 2.48 -2.462481669e+00 2.50 -2.290334106e+00 2.52 -2.110309484e+00 2.54 -1.925610493e+00 2.56 -1.739440987e+00 2.58 -1.554808138e+00 2.60 -1.374231126e+00 2.62 -1.199575001e+00 2.64 -1.032039475e+00 2.66 -8.722221645e-01 2.68 -7.201806976e-01 2.70 -5.755119340e-01 2.72 -4.405957211e-01 2.74 -3.200142955e-01 2.76 -2.156243284e-01 2.78 -1.278800322e-01 2.80 -5.887008522e-02 2.82 -1.105768202e-02 2.84 1.300714886e-02 2.86 1.072371936e-02 2.88 -1.812448517e-02 2.90 -5.312985462e-02 2.92 -8.905122198e-02 2.94 -1.261280903e-01 2.96 -1.645488959e-01 2.98 -2.044531951e-01 3.00 -2.459334144e-01 3.02 -2.890473597e-01 3.04 -3.338449577e-01 3.06 -3.803414848e-01 3.08 -4.285131944e-01 3.10 -4.782990719e-01 3.12 -5.296038877e-01 3.14 -5.823037401e-01 3.16 -6.362381742e-01 3.18 -6.912090307e-01 3.20 -7.469809977e-01 3.22 -8.032888192e-01 3.24 -8.598920946e-01 3.26 -9.165285820e-01 3.28 -9.728823757e-01 3.30 -1.028619079e+00 3.32 -1.083393145e+00 3.34 -1.136852885e+00 3.36 -1.188645809e+00 3.38 -1.238610246e+00 3.40 -1.287311689e+00 3.42 -1.334804881e+00 3.44 -1.381075576e+00 3.46 -1.426436508e+00 3.48 -1.471428083e+00 3.50 -1.516214790e+00 3.52 -1.560701178e+00 3.54 -1.604649621e+00 3.56 -1.647772713e+00 3.58 -1.689789821e+00 3.60 -1.730407539e+00 3.62 -1.769410003e+00 3.64 -1.806718494e+00 3.66 -1.842342203e+00 3.68 -1.876343270e+00 3.70 -1.908813929e+00 3.72 -1.939862101e+00 3.74 -1.969591344e+00 3.76 -1.998100828e+00 3.78 -2.024010269e+00 3.80 -2.044990134e+00 3.82 -2.062584439e+00 3.84 -2.078138241e+00 3.86 -2.092450375e+00 3.88 -2.105784247e+00 3.90 -2.118344155e+00 3.92 -2.130311381e+00 3.94 -2.140796470e+00 3.96 -2.146493876e+00 3.98 -2.144868081e+00 4.00 -2.134499925e+00 4.02 -2.114779102e+00 4.04 -2.086932127e+00 4.06 -2.059978655e+00 4.08 -2.035453433e+00 4.10 -2.013042451e+00 4.12 -1.992415738e+00 4.14 -1.973232105e+00 4.16 -1.955143798e+00 4.18 -1.937811758e+00 4.20 -1.921033062e+00 4.22 -1.904681721e+00 4.24 -1.888664025e+00 4.26 -1.872904051e+00 4.28 -1.857329824e+00 4.30 -1.841862535e+00 4.32 -1.826409612e+00 4.34 -1.810861785e+00 4.36 -1.795093783e+00 4.38 -1.778967851e+00 4.40 -1.762339009e+00 4.42 -1.745085603e+00 4.44 -1.727208872e+00 4.46 -1.708582197e+00 4.48 -1.689053276e+00 4.50 -1.668469135e+00 4.52 -1.646676121e+00 4.54 -1.623519900e+00 4.56 -1.598845496e+00 4.58 -1.572497339e+00 4.60 -1.544319337e+00 4.62 -1.514199270e+00 4.64 -1.482201795e+00 4.66 -1.448435687e+00 4.68 -1.413009687e+00 4.70 -1.376032667e+00 4.72 -1.337613792e+00 4.74 -1.297862694e+00 4.76 -1.256889642e+00 4.78 -1.214840239e+00 4.80 -1.171889813e+00 4.82 -1.128155154e+00 4.84 -1.083751870e+00 4.86 -1.038795569e+00 4.88 -9.934018597e-01 4.90 -9.476863497e-01 4.92 -9.017646474e-01 4.94 -8.557523607e-01 4.96 -8.097650978e-01 4.98 -7.639184667e-01 5.00 -7.183280756e-01 5.02 -6.731095326e-01 5.04 -6.283784458e-01 5.06 -5.842504233e-01 5.08 -5.408410732e-01 5.10 -4.982660036e-01 5.12 -4.566408226e-01 5.14 -4.160811383e-01 5.16 -3.767025588e-01 5.18 -3.386206923e-01 5.20 -3.019511468e-01 5.22 -2.668095304e-01 5.24 -2.333114513e-01 5.26 -2.015725176e-01 5.28 -1.717083372e-01 5.30 -1.438345185e-01 5.32 -1.180666694e-01 5.34 -9.452039808e-02 5.36 -7.331131264e-02 5.38 -5.455502119e-02 5.40 -3.836713182e-02 5.42 -2.486325265e-02 5.44 -1.415899177e-02 5.46 -6.369957302e-03 5.48 -1.611757343e-03 5.50 1.591813638e-17 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