# 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 = FLi3 # 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 A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 nan nan nan 1.02 3.591453283e+03 nan nan 1.04 2.762702205e+03 nan nan 1.06 2.136537093e+03 nan nan 1.08 1.661071696e+03 nan nan 1.10 1.297887990e+03 4.313322922e+03 nan 1.12 1.019344534e+03 3.380859484e+03 nan 1.14 8.046456397e+02 2.662187180e+03 nan 1.16 6.383865673e+02 2.105500652e+03 2.849754622e+03 1.18 5.090505401e+02 1.672553453e+03 2.262817708e+03 1.20 4.079401540e+02 1.334455389e+03 1.804323211e+03 1.22 3.285740389e+02 1.069313718e+03 1.444759117e+03 1.24 2.659907803e+02 8.603819592e+02 1.161691373e+03 1.26 2.163697389e+02 6.951787602e+02 9.378227539e+02 1.28 1.769117729e+02 5.640889214e+02 7.601631905e+02 1.30 1.454009504e+02 4.596647741e+02 6.187105221e+02 1.32 1.200938237e+02 3.761212267e+02 5.056528336e+02 1.34 9.968942980e+01 3.090010324e+02 4.148998173e+02 1.36 8.318520643e+01 2.549466064e+02 3.418591683e+02 1.38 6.977529013e+01 2.112541310e+02 2.828689865e+02 1.40 5.881818922e+01 1.758066792e+02 2.350552562e+02 1.42 4.982328384e+01 1.469364717e+02 1.961110488e+02 1.44 4.241658381e+01 1.233146463e+02 1.643186352e+02 1.46 3.628782136e+01 1.039239962e+02 1.382828545e+02 1.48 3.119080826e+01 8.796009798e+01 1.168822014e+02 1.50 2.692407505e+01 7.476937835e+01 9.922675729e+01 1.52 2.333152296e+01 6.382706965e+01 8.456821756e+01 1.54 2.029871067e+01 5.471474689e+01 7.236891599e+01 1.56 1.772392164e+01 4.709639404e+01 6.219707506e+01 1.58 1.552692441e+01 4.069246064e+01 5.367975863e+01 1.60 1.364142533e+01 3.527870912e+01 4.651984748e+01 1.62 1.201322741e+01 3.069017562e+01 4.047533836e+01 1.64 1.059203444e+01 2.679645791e+01 3.534916718e+01 1.66 9.350435091e+00 2.347810300e+01 3.097575987e+01 1.68 8.260925608e+00 2.063704316e+01 2.723586133e+01 1.70 7.299650734e+00 1.819487064e+01 2.402253112e+01 1.72 6.447536090e+00 1.608597389e+01 2.125085252e+01 1.74 5.688151063e+00 1.425630588e+01 1.884993948e+01 1.76 5.007741777e+00 1.266027501e+01 1.675985454e+01 1.78 4.395735027e+00 1.126145593e+01 1.493338485e+01 1.80 3.841535553e+00 1.002974127e+01 1.333057659e+01 1.82 3.338947242e+00 8.937926237e+00 1.191414520e+01 1.84 2.882349792e+00 7.965729205e+00 1.065679515e+01 1.86 2.466764295e+00 7.098435172e+00 9.540485658e+00 1.88 2.087705659e+00 6.321661523e+00 8.545909012e+00 1.90 1.741435267e+00 5.623166393e+00 7.656336271e+00 1.92 1.424815488e+00 4.992405367e+00 6.856855141e+00 1.94 1.135211864e+00 4.420640914e+00 6.136214494e+00 1.96 8.703257699e-01 3.900541162e+00 5.485215890e+00 1.98 6.270021142e-01 3.425962629e+00 4.895345281e+00 2.00 4.049277717e-01 2.991791403e+00 4.359255220e+00 2.02 2.022764309e-01 2.593536516e+00 3.870433348e+00 2.04 1.634207223e-02 2.227119025e+00 3.423109329e+00 2.06 -1.521899366e-01 1.890409545e+00 3.012378344e+00 2.08 -3.044277802e-01 1.580694087e+00 2.633746701e+00 2.10 -4.415976757e-01 1.295643021e+00 2.286652827e+00 2.12 -5.648326767e-01 1.032030605e+00 1.968372394e+00 2.14 -6.753678105e-01 7.888774702e-01 1.676042752e+00 2.16 -7.743811177e-01 5.644267540e-01 1.407153189e+00 2.18 -8.621402023e-01 3.577042009e-01 1.159910853e+00 2.20 -9.395298977e-01 1.684193497e-01 9.324493531e-01 2.22 -1.007746347e+00 -4.535757010e-03 7.231255436e-01 2.24 -1.067298859e+00 -1.623426295e-01 5.305016953e-01 2.26 -1.118594358e+00 -3.061232751e-01 3.532698954e-01 2.28 -1.162333683e+00 -4.368397539e-01 1.902557023e-01 2.30 -1.199163549e+00 -5.553452103e-01 3.953450529e-02 2.32 -1.229688572e+00 -6.624876552e-01 -9.904059501e-02 2.34 -1.254478023e+00 -7.590615007e-01 -2.259562118e-01 2.36 -1.274061205e+00 -8.464837086e-01 -3.420829966e-01 2.38 -1.289171803e+00 -9.247983466e-01 -4.482136122e-01 2.40 -1.300223697e+00 -9.944712465e-01 -5.450854587e-01 2.42 -1.307434724e+00 -1.056672986e+00 -6.333688106e-01 2.44 -1.311192328e+00 -1.111497978e+00 -7.140894669e-01 2.46 -1.311907831e+00 -1.159454961e+00 -7.876723414e-01 2.48 -1.309966901e+00 -1.201133539e+00 -8.545365897e-01 2.50 -1.305755685e+00 -1.237074271e+00 -9.149602119e-01 2.52 -1.299678525e+00 -1.267781631e+00 -9.692945611e-01 2.54 -1.291922854e+00 -1.293727415e+00 -1.018023225e+00 2.56 -1.282777471e+00 -1.315338637e+00 -1.061591231e+00 2.58 -1.272515686e+00 -1.333007171e+00 -1.100410337e+00 2.60 -1.261621102e+00 -1.347091757e+00 -1.134888443e+00 2.62 -1.249971249e+00 -1.358008195e+00 -1.165570647e+00 2.64 -1.237766549e+00 -1.366144691e+00 -1.192510929e+00 2.66 -1.225179666e+00 -1.371521867e+00 -1.216019782e+00 2.68 -1.212356953e+00 -1.374403719e+00 -1.236380047e+00 2.70 -1.199420131e+00 -1.375028963e+00 -1.253856201e+00 2.72 -1.186670711e+00 -1.373641985e+00 -1.269098655e+00 2.74 -1.173993043e+00 -1.370482017e+00 -1.281941945e+00 2.76 -1.161379595e+00 -1.365652269e+00 -1.292456087e+00 2.78 -1.148885262e+00 -1.359305048e+00 -1.300852310e+00 2.80 -1.136547926e+00 -1.351593167e+00 -1.307321263e+00 2.82 -1.124390802e+00 -1.342658697e+00 -1.312034795e+00 2.84 -1.112424652e+00 -1.332694665e+00 -1.315147598e+00 2.86 -1.100649858e+00 -1.321954768e+00 -1.316798720e+00 2.88 -1.089058316e+00 -1.310360350e+00 -1.317112413e+00 2.90 -1.077635153e+00 -1.298003082e+00 -1.316199953e+00 2.92 -1.066360246e+00 -1.284988823e+00 -1.314162582e+00 2.94 -1.055209563e+00 -1.271425066e+00 -1.311089739e+00 2.96 -1.044156318e+00 -1.257413594e+00 -1.307061001e+00 2.98 -1.033171961e+00 -1.243050449e+00 -1.302147264e+00 3.00 -1.022227014e+00 -1.228425763e+00 -1.296411680e+00 3.02 -1.011374005e+00 -1.213623496e+00 -1.290033808e+00 3.04 -1.000668620e+00 -1.198848425e+00 -1.283227465e+00 3.06 -9.899003797e-01 -1.184045980e+00 -1.275724570e+00 3.08 -9.789991664e-01 -1.169245026e+00 -1.267494991e+00 3.10 -9.679493843e-01 -1.154508433e+00 -1.258595520e+00 3.12 -9.567362955e-01 -1.139889685e+00 -1.249076743e+00 3.14 -9.453455218e-01 -1.125433630e+00 -1.239021858e+00 3.16 -9.337634046e-01 -1.111202977e+00 -1.228532059e+00 3.18 -9.219770557e-01 -1.097628126e+00 -1.217539851e+00 3.20 -9.099756362e-01 -1.084197391e+00 -1.206073227e+00 3.22 -8.977494329e-01 -1.070941627e+00 -1.194161913e+00 3.24 -8.854535112e-01 -1.057881975e+00 -1.181842033e+00 3.26 -8.731719488e-01 -1.045030591e+00 -1.169148770e+00 3.28 -8.605535831e-01 -1.032391639e+00 -1.156116701e+00 3.30 -8.476128874e-01 -1.019962294e+00 -1.142780035e+00 3.32 -8.343638260e-01 -1.007733763e+00 -1.129172741e+00 3.34 -8.208201617e-01 -9.956922850e-01 -1.115328587e+00 3.36 -8.069957184e-01 -9.838201078e-01 -1.101281102e+00 3.38 -7.929045996e-01 -9.720964165e-01 -1.087063462e+00 3.40 -7.785613659e-01 -9.604982066e-01 -1.072708336e+00 3.42 -7.639811715e-01 -9.490010898e-01 -1.058247684e+00 3.44 -7.491798651e-01 -9.375800218e-01 -1.043712526e+00 3.46 -7.341740567e-01 -9.262099504e-01 -1.029132702e+00 3.48 -7.190324022e-01 -9.148663773e-01 -1.014536626e+00 3.50 -7.037501690e-01 -9.035258349e-01 -1.000122773e+00 3.52 -6.883000765e-01 -8.921662785e-01 -9.859594925e-01 3.54 -6.727051017e-01 -8.807673041e-01 -9.717726927e-01 3.56 -6.569885561e-01 -8.693105587e-01 -9.575966278e-01 3.58 -6.411739298e-01 -8.577799764e-01 -9.434612240e-01 3.60 -6.252848119e-01 -8.461615749e-01 -9.293918815e-01 3.62 -6.093449152e-01 -8.344436502e-01 -9.154099474e-01 3.64 -5.933780221e-01 -8.226167715e-01 -9.015328762e-01 3.66 -5.774079186e-01 -8.106737369e-01 -8.877744161e-01 3.68 -5.614583185e-01 -7.986115536e-01 -8.741448168e-01 3.70 -5.455527779e-01 -7.865514435e-01 -8.606510583e-01 3.72 -5.297146033e-01 -7.745811520e-01 -8.472970971e-01 3.74 -5.139667543e-01 -7.624756609e-01 -8.340841272e-01 3.76 -4.983317415e-01 -7.501783679e-01 -8.210108527e-01 3.78 -4.828315011e-01 -7.377044934e-01 -8.080737675e-01 3.80 -4.674872929e-01 -7.250689904e-01 -7.952674399e-01 3.82 -4.523197501e-01 -7.122865720e-01 -7.825847980e-01 3.84 -4.373485534e-01 -6.993717333e-01 -7.700174122e-01 3.86 -4.225924309e-01 -6.863387672e-01 -7.575557718e-01 3.88 -4.080690683e-01 -6.732017766e-01 -7.451895526e-01 3.90 -3.937950270e-01 -6.599813913e-01 -7.329078732e-01 3.92 -3.797856705e-01 -6.467205507e-01 -7.206995363e-01 3.94 -3.660550998e-01 -6.333906705e-01 -7.085532548e-01 3.96 -3.526160999e-01 -6.200058509e-01 -6.964578597e-01 3.98 -3.394800962e-01 -6.065799245e-01 -6.844024888e-01 4.00 -3.266571236e-01 -5.931264527e-01 -6.723767559e-01 4.02 -3.141558064e-01 -5.796587209e-01 -6.603708996e-01 4.04 -3.020482964e-01 -5.661897304e-01 -6.483759116e-01 4.06 -2.902859692e-01 -5.527321898e-01 -6.363836451e-01 4.08 -2.788517744e-01 -5.392985047e-01 -6.243868887e-01 4.10 -2.677499939e-01 -5.259007670e-01 -6.123793530e-01 4.12 -2.569834374e-01 -5.125507438e-01 -6.003560915e-01 4.14 -2.465535134e-01 -4.992598664e-01 -5.883130997e-01 4.16 -2.364602951e-01 -4.860392190e-01 -5.762475000e-01 4.18 -2.267025943e-01 -4.728995293e-01 -5.641575469e-01 4.20 -2.172780423e-01 -4.598511585e-01 -5.520426200e-01 4.22 -2.081831758e-01 -4.469040932e-01 -5.399032048e-01 4.24 -1.994135271e-01 -4.340679382e-01 -5.277408638e-01 4.26 -1.909637180e-01 -4.213519105e-01 -5.155907698e-01 4.28 -1.828275559e-01 -4.087648345e-01 -5.034615483e-01 4.30 -1.749981309e-01 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