# 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 = K2Na # 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 8.672025744e+02 1.12 8.116856985e+02 1.14 7.602495549e+02 1.16 7.125441489e+02 1.18 6.682550577e+02 1.20 6.270928139e+02 1.22 5.888006443e+02 1.24 5.531448188e+02 1.26 5.199146079e+02 1.28 4.889188144e+02 1.30 4.599814006e+02 1.32 4.329460834e+02 1.34 4.076693522e+02 1.36 3.840202674e+02 1.38 3.618804413e+02 1.40 3.411424236e+02 1.42 3.217052682e+02 1.44 3.034778190e+02 1.46 2.863750028e+02 1.48 2.703210427e+02 1.50 2.552422620e+02 1.52 2.410739553e+02 1.54 2.277530679e+02 1.56 2.152247964e+02 1.58 2.034360903e+02 1.60 1.923373573e+02 1.62 1.818826923e+02 1.64 1.720288696e+02 1.66 1.627359422e+02 1.68 1.539703537e+02 1.70 1.456979378e+02 1.72 1.378874616e+02 1.74 1.305107651e+02 1.76 1.235412806e+02 1.78 1.169541264e+02 1.80 1.107265121e+02 1.82 1.048382151e+02 1.84 9.926974555e+01 1.86 9.400220676e+01 1.88 8.901933243e+01 1.90 8.430508780e+01 1.92 7.984440539e+01 1.94 7.562282361e+01 1.96 7.162714559e+01 1.98 6.784500369e+01 2.00 6.426350987e+01 2.02 6.087294159e+01 2.04 5.766227037e+01 2.06 5.462102265e+01 2.08 5.174026198e+01 2.10 4.901080498e+01 2.12 4.642400534e+01 2.14 4.397172518e+01 2.16 4.164629298e+01 2.18 3.944028837e+01 2.20 3.734731448e+01 2.22 3.536102332e+01 2.24 3.347548444e+01 2.26 3.168485111e+01 2.28 2.998400214e+01 2.30 2.836842095e+01 2.32 2.683381128e+01 2.34 2.537601760e+01 2.36 2.399111948e+01 2.38 2.267547301e+01 2.40 2.142568415e+01 2.42 2.023858308e+01 2.44 1.911120004e+01 2.46 1.804074277e+01 2.48 1.702457599e+01 2.50 1.606000914e+01 2.52 1.514463104e+01 2.54 1.427654821e+01 2.56 1.345355118e+01 2.58 1.267352524e+01 2.60 1.193444056e+01 2.62 1.123434437e+01 2.64 1.057135482e+01 2.66 9.943656477e+00 2.68 9.349497120e+00 2.70 8.786822190e+00 2.72 8.254380125e+00 2.74 7.750466462e+00 2.76 7.273610064e+00 2.78 6.822615397e+00 2.80 6.396036805e+00 2.82 5.992468479e+00 2.84 5.610671506e+00 2.86 5.249412301e+00 2.88 4.907524595e+00 2.90 4.583907998e+00 2.92 4.277526463e+00 2.94 3.987406586e+00 2.96 3.712635710e+00 2.98 3.452359796e+00 3.00 3.205781060e+00 3.02 2.972155371e+00 3.04 2.750789429e+00 3.06 2.540999177e+00 3.08 2.342168756e+00 3.10 2.153818120e+00 3.12 1.975420192e+00 3.14 1.806483725e+00 3.16 1.646549872e+00 3.18 1.495188876e+00 3.20 1.351996934e+00 3.22 1.216593287e+00 3.24 1.088617539e+00 3.26 9.677272594e-01 3.28 8.535958695e-01 3.30 7.459108138e-01 3.32 6.443720247e-01 3.34 5.486906629e-01 3.36 4.585881206e-01 3.38 3.737952634e-01 3.40 2.940518870e-01 3.42 2.191063600e-01 3.44 1.487154216e-01 3.46 8.264410522e-02 3.48 2.066575839e-02 3.50 -3.743787098e-02 3.52 -9.187650655e-02 3.54 -1.431644571e-01 3.56 -1.912749418e-01 3.58 -2.361988777e-01 3.60 -2.781290112e-01 3.62 -3.172460274e-01 3.64 -3.537189517e-01 3.66 -3.877055760e-01 3.68 -4.193529102e-01 3.70 -4.487976572e-01 3.72 -4.761667093e-01 3.74 -5.015776634e-01 3.76 -5.251393509e-01 3.78 -5.469523789e-01 3.80 -5.671096763e-01 3.82 -5.856970415e-01 3.84 -6.027936862e-01 3.86 -6.184727694e-01 3.88 -6.328019182e-01 3.90 -6.458437301e-01 3.92 -6.576562536e-01 3.94 -6.682934424e-01 3.96 -6.778206751e-01 3.98 -6.863318039e-01 4.00 -6.937936164e-01 4.02 -7.002500674e-01 4.04 -7.057425106e-01 4.06 -7.103100012e-01 4.08 -7.139895641e-01 4.10 -7.168164317e-01 4.12 -7.188242511e-01 4.14 -7.200452631e-01 4.16 -7.205104562e-01 4.18 -7.202496972e-01 4.20 -7.192918420e-01 4.22 -7.176648280e-01 4.24 -7.153957521e-01 4.26 -7.125109353e-01 4.28 -7.090359776e-01 4.30 -7.049958040e-01 4.32 -7.004326773e-01 4.34 -6.954822396e-01 4.36 -6.900082413e-01 4.38 -6.840378987e-01 4.40 -6.775972972e-01 4.42 -6.707114792e-01 4.44 -6.634045317e-01 4.46 -6.556996687e-01 4.48 -6.476193103e-01 4.50 -6.391851560e-01 4.52 -6.304182534e-01 4.54 -6.213390616e-01 4.56 -6.119675104e-01 4.58 -6.023230523e-01 4.60 -5.924247116e-01 4.62 -5.822911259e-01 4.64 -5.719405837e-01 4.66 -5.613910564e-01 4.68 -5.506602243e-01 4.70 -5.397654988e-01 4.72 -5.287240382e-01 4.74 -5.175527600e-01 4.76 -5.062683480e-01 4.78 -4.948872549e-01 4.80 -4.834257016e-01 4.82 -4.718996721e-01 4.84 -4.603249055e-01 4.86 -4.487168845e-01 4.88 -4.370908223e-01 4.90 -4.254616458e-01 4.92 -4.138439779e-01 4.94 -4.022521181e-01 4.96 -3.907000223e-01 4.98 -3.792012808e-01 5.00 -3.677690973e-01 5.02 -3.564162671e-01 5.04 -3.451551557e-01 5.06 -3.339976782e-01 5.08 -3.229552793e-01 5.10 -3.120389152e-01 5.12 -3.012590357e-01 5.14 -2.906255690e-01 5.16 -2.801479075e-01 5.18 -2.698348960e-01 5.20 -2.596948216e-01 5.22 -2.497354055e-01 5.24 -2.399637975e-01 5.26 -2.303865716e-01 5.28 -2.210097251e-01 5.30 -2.118386785e-01 5.32 -2.028782782e-01 5.34 -1.941328008e-01 5.36 -1.856059594e-01 5.38 -1.773009119e-01 5.40 -1.692202708e-01 5.42 -1.613661142e-01 5.44 -1.537399989e-01 5.46 -1.463429744e-01 5.48 -1.391755984e-01 5.50 -1.322379529e-01 5.52 -1.255296617e-01 5.54 -1.190499088e-01 5.56 -1.127974566e-01 5.58 -1.067706661e-01 5.60 -1.009675166e-01 5.62 -9.538562593e-02 5.64 -9.002227121e-02 5.66 -8.487440983e-02 5.68 -7.993870037e-02 5.70 -7.521152372e-02 5.72 -7.068900406e-02 5.74 -6.636702993e-02 5.76 -6.224127501e-02 5.78 -5.830721875e-02 5.80 -5.456016682e-02 5.82 -5.099527110e-02 5.84 -4.760754950e-02 5.86 -4.439190526e-02 5.88 -4.134314582e-02 5.90 -3.845600132e-02 5.92 -3.572514240e-02 5.94 -3.314519762e-02 5.96 -3.071077017e-02 5.98 -2.841645400e-02 6.00 -2.625684926e-02