# 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 = ClCs3 # 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 nan nan nan 1.14 nan nan nan 1.16 nan nan nan 1.18 nan nan nan 1.20 nan nan nan 1.22 nan nan nan 1.24 nan nan nan 1.26 nan nan nan 1.28 7.452670422e+04 nan nan 1.30 6.247352786e+04 nan nan 1.32 5.251961082e+04 nan nan 1.34 4.427480952e+04 nan nan 1.36 3.742586907e+04 nan nan 1.38 3.172004168e+04 nan nan 1.40 2.695372848e+04 7.292330545e+04 nan 1.42 2.296162722e+04 6.205439176e+04 nan 1.44 1.960896920e+04 5.293178247e+04 6.940805434e+04 1.46 1.678636660e+04 4.525602003e+04 5.933283783e+04 1.48 1.440403429e+04 3.878183605e+04 5.083566086e+04 1.50 1.238834595e+04 3.330827611e+04 4.365246176e+04 1.52 1.067881854e+04 2.866943424e+04 3.756579197e+04 1.54 9.225459779e+03 2.472948383e+04 3.239661889e+04 1.56 7.987118485e+03 2.137564131e+04 2.799678841e+04 1.58 6.929579147e+03 1.851423830e+04 2.424391951e+04 1.60 6.024481878e+03 1.606808793e+04 2.103597171e+04 1.62 5.248217839e+03 1.397255201e+04 1.828835107e+04 1.64 4.581004737e+03 1.217349354e+04 1.592994526e+04 1.66 4.006348316e+03 1.062605400e+04 1.390178616e+04 1.68 3.510331430e+03 9.292418991e+03 1.215414531e+04 1.70 3.081377903e+03 8.140833451e+03 1.064528273e+04 1.72 2.709719251e+03 7.144546371e+03 9.340295016e+03 1.74 2.387022287e+03 6.281074418e+03 8.209511352e+03 1.76 2.106339773e+03 5.531356958e+03 7.227894869e+03 1.78 1.861745000e+03 4.879120670e+03 6.374253374e+03 1.80 1.648192058e+03 4.310714667e+03 5.630565056e+03 1.82 1.461418642e+03 3.814576188e+03 4.981491863e+03 1.84 1.297785839e+03 3.380788012e+03 4.414145251e+03 1.86 1.154161998e+03 3.000876222e+03 3.917407852e+03 1.88 1.027854918e+03 2.667547084e+03 3.481693460e+03 1.90 9.166298939e+02 2.374668744e+03 3.098951486e+03 1.92 8.185303822e+02 2.116935297e+03 2.762201207e+03 1.94 7.318653606e+02 1.889773054e+03 2.465480369e+03 1.96 6.551772514e+02 1.689244589e+03 2.203593301e+03 1.98 5.872208486e+02 1.511920744e+03 1.972131317e+03 2.00 5.269104622e+02 1.354906899e+03 1.767262880e+03 2.02 4.733082235e+02 1.215685671e+03 1.585667228e+03 2.04 4.255910830e+02 1.092067852e+03 1.424460070e+03 2.06 3.830574677e+02 9.821537354e+02 1.281135874e+03 2.08 3.450976095e+02 8.842912008e+02 1.153556202e+03 2.10 3.111755842e+02 7.970384260e+02 1.039838604e+03 2.12 2.808228446e+02 7.191083198e+02 9.383460888e+02 2.14 2.536193371e+02 6.494428720e+02 8.476443443e+02 2.16 2.292164889e+02 5.870907420e+02 7.664470198e+02 2.18 2.073040492e+02 5.312146556e+02 6.937052330e+02 2.20 1.876060095e+02 4.810812421e+02 6.284605285e+02 2.22 1.698787969e+02 4.360470315e+02 5.698675381e+02 2.24 1.539079224e+02 3.955468808e+02 5.171860130e+02 2.26 1.394979111e+02 3.590755170e+02 4.697652516e+02 2.28 1.264891788e+02 3.261900654e+02 4.270149553e+02 2.30 1.147377776e+02 2.965176156e+02 3.884466232e+02 2.32 1.041121847e+02 2.697198664e+02 3.536178830e+02 2.34 9.449605252e+01 2.454938659e+02 3.221341773e+02 2.36 8.578689551e+01 2.235721037e+02 2.936455233e+02 2.38 7.789321454e+01 2.037164341e+02 2.678412327e+02 2.40 7.073016474e+01 1.857154089e+02 2.444476173e+02 2.42 6.422722693e+01 1.693815298e+02 2.232111307e+02 2.44 5.832182762e+01 1.545461278e+02 2.039186116e+02 2.46 5.295587872e+01 1.410585295e+02 1.863812076e+02 2.48 4.807749736e+01 1.287860313e+02 1.704257706e+02 2.50 4.364007204e+01 1.176136374e+02 1.558977605e+02 2.52 3.960179287e+01 1.074358983e+02 1.426590835e+02 2.54 3.592517715e+01 9.815753883e+01 1.305862524e+02 2.56 3.257579873e+01 8.969323157e+01 1.195686531e+02 2.58 2.952061741e+01 8.196623614e+01 1.095069092e+02 2.60 2.673623443e+01 7.490780061e+01 1.003026042e+02 2.62 2.419788181e+01 6.845613770e+01 9.188224857e+01 2.64 2.188332323e+01 6.255566428e+01 8.417929093e+01 2.66 1.977244906e+01 5.715612026e+01 7.712840025e+01 2.68 1.784694547e+01 5.221243268e+01 7.067064378e+01 2.70 1.609019482e+01 4.768298605e+01 6.475255655e+01 2.72 1.448706437e+01 4.353049756e+01 5.932664184e+01 2.74 1.302388594e+01 3.972082858e+01 5.434947627e+01 2.76 1.168828387e+01 3.622508337e+01 4.978175883e+01 2.78 1.046904684e+01 3.301887765e+01 4.558789190e+01 2.80 9.353783600e+00 3.007732828e+01 4.173552773e+01 2.82 8.335794591e+00 2.737787466e+01 3.819436227e+01 2.84 7.406691137e+00 2.490004321e+01 3.493784770e+01 2.86 6.558791276e+00 2.262509477e+01 3.194332273e+01 2.88 5.785120553e+00 2.053627257e+01 2.918877616e+01 2.90 5.079345213e+00 1.861822309e+01 2.665419874e+01 2.92 4.435711408e+00 1.685691768e+01 2.432122940e+01 2.94 3.848989781e+00 1.523956590e+01 2.217324517e+01 2.96 3.314424892e+00 1.375452656e+01 2.019509689e+01 2.98 2.827689062e+00 1.239110843e+01 1.837297124e+01 3.00 2.384753797e+00 1.113946516e+01 1.669426645e+01 3.02 1.981999261e+00 9.990730578e+00 1.514748000e+01 3.04 1.616301372e+00 8.936808697e+00 1.372210705e+01 3.06 1.284650864e+00 7.970161228e+00 1.240854847e+01 3.08 9.840128363e-01 7.083898197e+00 1.119777220e+01 3.10 7.120800007e-01 6.271695692e+00 1.008202967e+01 3.12 4.666547798e-01 5.526793063e+00 9.052873651e+00 3.14 2.455409602e-01 4.843925734e+00 8.104028555e+00 3.16 4.683110882e-02 4.219368377e+00 7.230281127e+00 3.18 -1.312974163e-01 3.648544873e+00 6.425914097e+00 3.20 -2.905297316e-01 3.127233179e+00 5.685673295e+00 3.22 -4.324222782e-01 2.651543098e+00 5.004731140e+00 3.24 -5.584133566e-01 2.217888360e+00 4.378647773e+00 3.26 -6.698271630e-01 1.822958991e+00 3.803335938e+00 3.28 -7.678974876e-01 1.463595782e+00 3.275029295e+00 3.30 -8.538851681e-01 1.137140284e+00 2.790003560e+00 3.32 -9.287622652e-01 8.409715730e-01 2.345306096e+00 3.34 -9.935433706e-01 5.726733763e-01 1.938037605e+00 3.36 -1.049058556e+00 3.300198461e-01 1.565440708e+00 3.38 -1.095996756e+00 1.109550038e-01 1.224964746e+00 3.40 -1.135129910e+00 -8.642049376e-02 9.142483504e-01 3.42 -1.167159910e+00 -2.638613612e-01 6.311207360e-01 3.44 -1.192736143e+00 -4.230160076e-01 3.735344118e-01 3.46 -1.212447601e+00 -5.653669773e-01 1.394277432e-01 3.48 -1.227244743e+00 -6.922756606e-01 -7.287809629e-02 3.50 -1.237206911e+00 -8.050192393e-01 -2.648309592e-01 3.52 -1.242704949e+00 -9.047757790e-01 -4.379491670e-01 3.54 -1.244155992e+00 -9.926312503e-01 -5.945239507e-01 3.56 -1.241940676e+00 -1.069586038e+00 -7.350856858e-01 3.58 -1.236406692e+00 -1.136561019e+00 -8.605948197e-01 3.60 -1.227872064e+00 -1.194502907e+00 -9.722026555e-01 3.62 -1.216628180e+00 -1.244244039e+00 -1.071086666e+00 3.64 -1.202942549e+00 -1.286511813e+00 -1.158124389e+00 3.66 -1.187061303e+00 -1.321722157e+00 -1.234218714e+00 3.68 -1.169211449e+00 -1.350487329e+00 -1.300235340e+00 3.70 -1.149602877e+00 -1.373368656e+00 -1.356978006e+00 3.72 -1.128430138e+00 -1.391157591e+00 -1.405193036e+00 3.74 -1.105874019e+00 -1.404099998e+00 -1.445573545e+00 3.76 -1.082102910e+00 -1.412524953e+00 -1.478763317e+00 3.78 -1.057269952e+00 -1.416835662e+00 -1.505343933e+00 3.80 -1.031596209e+00 -1.417402295e+00 -1.525873019e+00 3.82 -1.005260851e+00 -1.414563114e+00 -1.540881377e+00 3.84 -9.782434879e-01 -1.408715375e+00 -1.550853583e+00 3.86 -9.506697063e-01 -1.400052762e+00 -1.556235725e+00 3.88 -9.226605200e-01 -1.388833271e+00 -1.557441245e+00 3.90 -8.943290055e-01 -1.375306781e+00 -1.554854282e+00 3.92 -8.657808633e-01 -1.359703885e+00 -1.548831667e+00 3.94 -8.371149060e-01 -1.342237691e+00 -1.539704743e+00 3.96 -8.084234814e-01 -1.323105424e+00 -1.527785015e+00 3.98 -7.797928324e-01 -1.302487700e+00 -1.513415150e+00 4.00 -7.513034023e-01 -1.280553409e+00 -1.496786909e+00 4.02 -7.230300894e-01 -1.257463607e+00 -1.478146594e+00 4.04 -6.950424580e-01 -1.233595081e+00 -1.457721949e+00 4.06 -6.674049106e-01 -1.208833256e+00 -1.435723308e+00 4.08 -6.402174475e-01 -1.183275194e+00 -1.412344650e+00 4.10 -6.135238371e-01 -1.157047609e+00 -1.387764597e+00 4.12 -5.873318725e-01 -1.130267491e+00 -1.362147350e+00 4.14 -5.616879591e-01 -1.103042806e+00 -1.335643581e+00 4.16 -5.366336904e-01 -1.075473145e+00 -1.308391289e+00 4.18 -5.122059287e-01 -1.047650317e+00 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-5.263483517e-04 -1.708996000e-03 -2.575226902e-03 5.98 -4.458845035e-04 -1.423512974e-03 -2.144723255e-03 6.00 -3.748898951e-04 -1.219557591e-03 -1.836675004e-03