# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Zhou-X-W-Doty-F-P-Yang-P--Li-Na-K-Rb-Cs-F-Cl-Br-I # implementation = 2011--Zhou-X-W--Li-Na-K-Rb-Cs-F-Cl-Br-I--LAMMPS--ipr1 # composition = KLi2 # 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 nan 0.98 nan 1.00 nan 1.02 nan 1.04 nan 1.06 nan 1.08 nan 1.10 4.570190938e+02 1.12 4.271759650e+02 1.14 3.995530645e+02 1.16 3.739555422e+02 1.18 3.502179076e+02 1.20 3.281813246e+02 1.22 3.077030375e+02 1.24 2.886571847e+02 1.26 2.709225113e+02 1.28 2.543963929e+02 1.30 2.389835315e+02 1.32 2.245956023e+02 1.34 2.111547379e+02 1.36 1.985903648e+02 1.38 1.868366256e+02 1.40 1.758338618e+02 1.42 1.655267200e+02 1.44 1.558696417e+02 1.46 1.468160726e+02 1.48 1.383245918e+02 1.50 1.303561991e+02 1.52 1.228782902e+02 1.54 1.158574528e+02 1.56 1.092632447e+02 1.58 1.030671152e+02 1.60 9.724049337e+01 1.62 9.176127232e+01 1.64 8.660690177e+01 1.66 8.175572622e+01 1.68 7.718774394e+01 1.70 7.288552020e+01 1.72 6.883171887e+01 1.74 6.500984732e+01 1.76 6.140439578e+01 1.78 5.800289314e+01 1.80 5.479293206e+01 1.82 5.176245050e+01 1.84 4.890027363e+01 1.86 4.619583795e+01 1.88 4.363957351e+01 1.90 4.122291749e+01 1.92 3.893733054e+01 1.94 3.677393002e+01 1.96 3.472732507e+01 1.98 3.279080236e+01 2.00 3.095791542e+01 2.02 2.922266895e+01 2.04 2.757947564e+01 2.06 2.602312043e+01 2.08 2.454873113e+01 2.10 2.315175430e+01 2.12 2.182793516e+01 2.14 2.057323145e+01 2.16 1.938322697e+01 2.18 1.825538697e+01 2.20 1.718581927e+01 2.22 1.617235931e+01 2.24 1.521225017e+01 2.26 1.430276855e+01 2.28 1.344138755e+01 2.30 1.262575358e+01 2.32 1.185366492e+01 2.34 1.112305202e+01 2.36 1.043125931e+01 2.38 9.777244233e+00 2.40 9.159310908e+00 2.42 8.575717632e+00 2.44 8.024798194e+00 2.46 7.504952884e+00 2.48 7.014641416e+00 2.50 6.552280682e+00 2.52 6.116416371e+00 2.54 5.705846495e+00 2.56 5.319208900e+00 2.58 4.955190734e+00 2.60 4.612527266e+00 2.62 4.289479500e+00 2.64 3.985309976e+00 2.66 3.699169150e+00 2.68 3.429938653e+00 2.70 3.176557022e+00 2.72 2.938018494e+00 2.74 2.713371987e+00 2.76 2.501720137e+00 2.78 2.302218372e+00 2.80 2.114073945e+00 2.82 1.936544913e+00 2.84 1.768938988e+00 2.86 1.610612262e+00 2.88 1.460967750e+00 2.90 1.319453764e+00 2.92 1.185562089e+00 2.94 1.058825979e+00 2.96 9.388179763e-01 2.98 8.251475806e-01 3.00 7.174587863e-01 3.02 6.154275263e-01 3.04 5.185893026e-01 3.06 4.268230226e-01 3.08 3.399232971e-01 3.10 2.576990678e-01 3.12 1.799370710e-01 3.14 1.064423694e-01 3.16 3.703586696e-02 3.18 -2.844798821e-02 3.20 -9.016329535e-02 3.22 -1.482545760e-01 3.24 -2.028584275e-01 3.26 -2.541049563e-01 3.28 -3.021189955e-01 3.30 -3.470211167e-01 3.32 -3.889284491e-01 3.34 -4.279553199e-01 3.36 -4.642137354e-01 3.38 -4.978137178e-01 3.40 -5.288635201e-01 3.42 -5.574688817e-01 3.44 -5.841848724e-01 3.46 -6.085753244e-01 3.48 -6.307454133e-01 3.50 -6.508109039e-01 3.52 -6.688828730e-01 3.54 -6.850678772e-01 3.56 -6.994680922e-01 3.58 -7.121814300e-01 3.60 -7.233016401e-01 3.62 -7.329184026e-01 3.64 -7.411174169e-01 3.66 -7.479804905e-01 3.68 -7.535856323e-01 3.70 -7.580071519e-01 3.72 -7.615306761e-01 3.74 -7.640188629e-01 3.76 -7.654797680e-01 3.78 -7.659812609e-01 3.80 -7.655871636e-01 3.82 -7.643574992e-01 3.84 -7.623487366e-01 3.86 -7.596140300e-01 3.88 -7.562034491e-01 3.90 -7.521642001e-01 3.92 -7.475408323e-01 3.94 -7.423754317e-01 3.96 -7.367077987e-01 3.98 -7.305756093e-01 4.00 -7.240145606e-01 4.02 -7.170584981e-01 4.04 -7.097395288e-01 4.06 -7.020881174e-01 4.08 -6.941331689e-01 4.10 -6.859020977e-01 4.12 -6.774208855e-01 4.14 -6.687141290e-01 4.16 -6.598050792e-01 4.18 -6.507156745e-01 4.20 -6.414665685e-01 4.22 -6.320771550e-01 4.24 -6.225655912e-01 4.26 -6.129488201e-01 4.28 -6.032425949e-01 4.30 -5.934615042e-01 4.32 -5.836279874e-01 4.34 -5.738103703e-01 4.36 -5.639402503e-01 4.38 -5.540302011e-01 4.40 -5.440915059e-01 4.42 -5.341342380e-01 4.44 -5.241673448e-01 4.46 -5.141987348e-01 4.48 -5.042353646e-01 4.50 -4.942833279e-01 4.52 -4.843479431e-01 4.54 -4.744338416e-01 4.56 -4.645450538e-01 4.58 -4.546850941e-01 4.60 -4.448570428e-01 4.62 -4.350636260e-01 4.64 -4.253072904e-01 4.66 -4.155902757e-01 4.68 -4.059146820e-01 4.70 -3.962825318e-01 4.72 -3.866958274e-01 4.74 -3.771566032e-01 4.76 -3.676669715e-01 4.78 -3.582291629e-01 4.80 -3.488455610e-01 4.82 -3.395187307e-01 4.84 -3.302514406e-01 4.86 -3.210466802e-01 4.88 -3.119076702e-01 4.90 -3.028378686e-01 4.92 -2.938409702e-01 4.94 -2.849209022e-01 4.96 -2.760818141e-01 4.98 -2.673280639e-01 5.00 -2.586642003e-01 5.02 -2.500949406e-01 5.04 -2.416251465e-01 5.06 -2.332597961e-01 5.08 -2.250039546e-01 5.10 -2.168627425e-01 5.12 -2.088413024e-01 5.14 -2.009447656e-01 5.16 -1.931782174e-01 5.18 -1.855466625e-01 5.20 -1.780549913e-01 5.22 -1.707079457e-01 5.24 -1.635173911e-01 5.26 -1.565693332e-01 5.28 -1.497653762e-01 5.30 -1.431109013e-01 5.32 -1.366108140e-01 5.34 -1.302695739e-01 5.36 -1.240911843e-01 5.38 -1.180791836e-01 5.40 -1.122366397e-01 5.42 -1.065661460e-01 5.44 -1.010698210e-01 5.46 -9.574930933e-02 5.48 -9.060578571e-02 5.50 -8.563996136e-02 5.52 -8.085209243e-02 5.54 -7.624199077e-02 5.56 -7.180903679e-02 5.58 -6.755219420e-02 5.60 -6.347002661e-02 5.62 -5.956071574e-02 5.64 -5.582208111e-02 5.66 -5.225160099e-02 5.68 -4.884643455e-02 5.70 -4.560344479e-02 5.72 -4.251922234e-02 5.74 -3.959010968e-02 5.76 -3.681222581e-02 5.78 -3.418149104e-02 5.80 -3.169365175e-02 5.82 -2.934430502e-02 5.84 -2.712892293e-02 5.86 -2.504287630e-02 5.88 -2.308145786e-02 5.90 -2.123990467e-02 5.92 -1.951341960e-02 5.94 -1.789719194e-02 5.96 -1.638641683e-02 5.98 -1.497631368e-02 6.00 -1.366214326e-02