# 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 = Li3Rb # 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 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 nan nan nan 1.04 nan nan nan 1.06 nan nan nan 1.08 nan nan nan 1.10 nan nan nan 1.12 4.933206271e+02 nan nan 1.14 4.605142104e+02 nan nan 1.16 4.301362323e+02 nan nan 1.18 4.019810988e+02 nan nan 1.20 3.758675400e+02 5.284423495e+02 nan 1.22 3.516254588e+02 nan nan 1.24 3.291054209e+02 4.654486002e+02 nan 1.26 3.081659879e+02 4.371529444e+02 nan 1.28 2.886861340e+02 4.107678897e+02 4.606796926e+02 1.30 2.705484428e+02 3.861468774e+02 4.335409398e+02 1.32 2.536462515e+02 3.631580592e+02 4.081858902e+02 1.34 2.378827513e+02 3.416762406e+02 3.844784429e+02 1.36 2.231717795e+02 3.215872395e+02 3.622946256e+02 1.38 2.094338130e+02 3.027877199e+02 3.415238558e+02 1.40 1.965958953e+02 2.851856416e+02 3.220592816e+02 1.42 1.845916962e+02 2.686899362e+02 3.038071826e+02 1.44 1.733604893e+02 2.532257893e+02 2.866807573e+02 1.46 1.628456211e+02 2.387205674e+02 2.706000908e+02 1.48 1.529965204e+02 2.251052951e+02 2.554893117e+02 1.50 1.437677310e+02 2.123197926e+02 2.412837937e+02 1.52 1.351162778e+02 2.003058661e+02 2.279214214e+02 1.54 1.270012565e+02 1.890129277e+02 2.153444236e+02 1.56 1.193870560e+02 1.783936049e+02 2.035007440e+02 1.58 1.122417875e+02 1.684027996e+02 1.923425552e+02 1.60 1.055337283e+02 1.589980371e+02 1.818279897e+02 1.62 9.923282327e+01 1.501410529e+02 1.719162603e+02 1.64 9.331252991e+01 1.417964856e+02 1.625683155e+02 1.66 8.774722980e+01 1.339329087e+02 1.537508890e+02 1.68 8.251510597e+01 1.265189088e+02 1.454316449e+02 1.70 7.759444869e+01 1.195270094e+02 1.375787441e+02 1.72 7.296555708e+01 1.129304473e+02 1.301667503e+02 1.74 6.860983754e+01 1.067052235e+02 1.231677752e+02 1.76 6.451051066e+01 1.008273099e+02 1.165573440e+02 1.78 6.065180208e+01 9.527556838e+01 1.103134461e+02 1.80 5.701834620e+01 9.003163258e+01 1.044143045e+02 1.82 5.359710889e+01 8.507821744e+01 9.883912920e+01 1.84 5.037518420e+01 8.039795373e+01 9.356778901e+01 1.86 4.734008137e+01 7.597453398e+01 8.858224559e+01 1.88 4.448177235e+01 7.179306715e+01 8.386518972e+01 1.90 4.178972619e+01 6.783995113e+01 7.940233031e+01 1.92 3.925412014e+01 6.410205320e+01 7.517804460e+01 1.94 3.686576803e+01 6.056667278e+01 7.117813881e+01 1.96 3.461605897e+01 5.722233574e+01 6.739025494e+01 1.98 3.249598021e+01 5.405784568e+01 6.380202087e+01 2.00 3.049873645e+01 5.106435987e+01 6.040191897e+01 2.02 2.861701352e+01 4.823171842e+01 5.717887007e+01 2.04 2.684451126e+01 4.555049954e+01 5.412208557e+01 2.06 2.517515086e+01 4.301308762e+01 5.122388850e+01 2.08 2.360278593e+01 4.061127820e+01 4.847540553e+01 2.10 2.212165764e+01 3.833737536e+01 4.586837194e+01 2.12 2.072634213e+01 3.618415690e+01 4.339500312e+01 2.14 1.941172023e+01 3.414476853e+01 4.104802552e+01 2.16 1.817272517e+01 3.221206813e+01 3.882073263e+01 2.18 1.700547938e+01 3.038126902e+01 3.670708752e+01 2.20 1.590573689e+01 2.864671805e+01 3.470114119e+01 2.22 1.486879367e+01 2.700314337e+01 3.279731394e+01 2.24 1.389163706e+01 2.544520108e+01 3.098987707e+01 2.26 1.297116066e+01 2.396850185e+01 2.927421762e+01 2.28 1.210400632e+01 2.256925996e+01 2.764607192e+01 2.30 1.128703057e+01 2.124345040e+01 2.610009264e+01 2.32 1.051728542e+01 1.998731024e+01 2.463281564e+01 2.34 9.792001545e+00 1.879733037e+01 2.324051948e+01 2.36 9.108573959e+00 1.766970237e+01 2.191958077e+01 2.38 8.464549886e+00 1.660195319e+01 2.066632782e+01 2.40 7.857618772e+00 1.559123114e+01 1.947728869e+01 2.42 7.285604061e+00 1.463425657e+01 1.834917660e+01 2.44 6.746456406e+00 1.372892531e+01 1.727887810e+01 2.46 6.238247959e+00 1.287280315e+01 1.626344325e+01 2.48 5.759167389e+00 1.206344658e+01 1.529991647e+01 2.50 5.306884843e+00 1.129851744e+01 1.438573425e+01 2.52 4.880523209e+00 1.057577261e+01 1.351854337e+01 2.54 4.478691551e+00 9.893056198e+00 1.269531076e+01 2.56 4.099952123e+00 9.248293775e+00 1.191431312e+01 2.58 3.742960238e+00 8.639488473e+00 1.117380814e+01 2.60 3.406172139e+00 8.064341858e+00 1.047170645e+01 2.62 3.088806134e+00 7.521182609e+00 9.806091409e+00 2.64 2.789836748e+00 7.008423771e+00 9.175178116e+00 2.66 2.508253493e+00 6.524486528e+00 8.577259545e+00 2.68 2.243118798e+00 6.067400034e+00 8.010729719e+00 2.70 1.993560704e+00 5.636069386e+00 7.474074445e+00 2.72 1.758563431e+00 5.228948878e+00 6.965457332e+00 2.74 1.537559982e+00 4.844578353e+00 6.483909403e+00 2.76 1.329903160e+00 4.481580348e+00 6.028275055e+00 2.78 1.134908207e+00 4.138657349e+00 5.597300794e+00 2.80 9.519297706e-01 3.814589128e+00 5.189792203e+00 2.82 7.803576442e-01 3.508230125e+00 4.804608068e+00 2.84 6.196131189e-01 3.218506839e+00 4.440655361e+00 2.86 4.691459103e-01 2.944415223e+00 4.096885074e+00 2.88 3.284316181e-01 2.685018025e+00 3.772288835e+00 2.90 1.969696654e-01 2.439442091e+00 3.465896257e+00 2.92 7.424329563e-02 2.206875592e+00 3.176772925e+00 2.94 -4.054956002e-02 1.986565184e+00 2.904018957e+00 2.96 -1.473495980e-01 1.777813082e+00 2.646768012e+00 2.98 -2.465997405e-01 1.579974073e+00 2.404186696e+00 3.00 -3.387196927e-01 1.392452453e+00 2.175226923e+00 3.02 -4.241070112e-01 1.214698919e+00 1.959196886e+00 3.04 -5.032812877e-01 1.046080117e+00 1.755360154e+00 3.06 -5.764582577e-01 8.862548069e-01 1.563269205e+00 3.08 -6.439354440e-01 7.348286228e-01 1.382311184e+00 3.10 -7.060374036e-01 5.914002862e-01 1.211818204e+00 3.12 -7.630694409e-01 4.556003490e-01 1.051160657e+00 3.14 -8.153184906e-01 3.270881007e-01 8.997461649e-01 3.16 -8.630540106e-01 2.055224094e-01 7.570184907e-01 3.18 -9.065288945e-01 9.018898704e-02 6.224563923e-01 3.20 -9.459804075e-01 -1.865099958e-02 4.955724183e-01 3.22 -9.816311452e-01 -1.212406424e-01 3.759116344e-01 3.24 -1.013853069e+00 -2.178364574e-01 2.630502803e-01 3.26 -1.042932598e+00 -3.086785471e-01 1.565943593e-01 3.28 -1.068707249e+00 -3.939928762e-01 5.617816664e-02 3.30 -1.091367430e+00 -4.739933078e-01 -3.853723397e-02 3.32 -1.111091213e+00 -5.488834031e-01 -1.278655736e-01 3.34 -1.128045556e+00 -6.188579866e-01 -2.120969680e-01 3.36 -1.142387438e+00 -6.842123367e-01 -2.914995181e-01 3.38 -1.154264929e+00 -7.450143017e-01 -3.663209064e-01 3.40 -1.163818146e+00 -8.014196666e-01 -4.367899727e-01 3.42 -1.171180124e+00 -8.536046712e-01 -5.031182547e-01 3.44 -1.176477574e+00 -9.017407357e-01 -5.655014793e-01 3.46 -1.179831540e+00 -9.459950158e-01 -6.241209920e-01 3.48 -1.181357954e+00 -9.865308200e-01 -6.791451148e-01 3.50 -1.181168093e+00 -1.023663530e+00 -7.309021555e-01 3.52 -1.179368951e+00 -1.057572577e+00 -7.795817890e-01 3.54 -1.176063522e+00 -1.088154562e+00 -8.250240558e-01 3.56 -1.171351025e+00 -1.115573722e+00 -8.673704947e-01 3.58 -1.165327050e+00 -1.139988757e+00 -9.067532133e-01 3.60 -1.158083673e+00 -1.161553027e+00 -9.432959222e-01 3.62 -1.149709521e+00 -1.180414701e+00 -9.771148662e-01 3.64 -1.140289805e+00 -1.196716849e+00 -1.008319660e+00 3.66 -1.129906337e+00 -1.210597510e+00 -1.037014027e+00 3.68 -1.118671468e+00 -1.222189720e+00 -1.063364327e+00 3.70 -1.106622402e+00 -1.231621533e+00 -1.087388763e+00 3.72 -1.093925973e+00 -1.239257792e+00 -1.109169556e+00 3.74 -1.080607952e+00 -1.244986426e+00 -1.128795638e+00 3.76 -1.066645247e+00 -1.248857727e+00 -1.146352073e+00 3.78 -1.052106253e+00 -1.250987924e+00 -1.161920450e+00 3.80 -1.037054923e+00 -1.251487209e+00 -1.175579220e+00 3.82 -1.021550944e+00 -1.250459891e+00 -1.187403995e+00 3.84 -1.005649901e+00 -1.248004562e+00 -1.197467801e+00 3.86 -9.894034558e-01 -1.244214283e+00 -1.205840540e+00 3.88 -9.728595146e-01 -1.239176778e+00 -1.212919644e+00 3.90 -9.560623994e-01 -1.232974643e+00 -1.218386087e+00 3.92 -9.390530158e-01 -1.225685569e+00 -1.222302857e+00 3.94 -9.218690188e-01 -1.217382573e+00 -1.224742844e+00 3.96 -9.045449761e-01 -1.208134248e+00 -1.225775841e+00 3.98 -8.871125277e-01 -1.198005007e+00 -1.225468804e+00 4.00 -8.696005442e-01 -1.187055344e+00 -1.223886087e+00 4.02 -8.520352816e-01 -1.175342091e+00 -1.221089655e+00 4.04 -8.344405350e-01 -1.162918675e+00 -1.217139273e+00 4.06 -8.168377897e-01 -1.149835376e+00 -1.212092672e+00 4.08 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-3.761208185e-02 -5.641812278e-02 5.86 -1.721138773e-03 -3.493329883e-02 -5.239994824e-02 5.88 -1.373791737e-03 -3.239965347e-02 -4.859948020e-02 5.90 -1.065304472e-03 -3.000633946e-02 -4.500950919e-02 5.92 -7.920915704e-04 -2.774850131e-02 -4.162275196e-02 5.94 -5.508315258e-04 -2.562124974e-02 -3.843187461e-02 5.96 -3.384549122e-04 -2.361967690e-02 -3.542951535e-02 5.98 -1.516643513e-04 -2.173887115e-02 -3.260830673e-02 6.00 -9.717679981e-05 -1.997393145e-02 -2.996089718e-02