# 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 = IdK3 # 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 1.084121961e+06 nan nan 1.30 8.702300841e+05 nan nan 1.32 7.008146347e+05 nan nan 1.34 5.661614484e+05 nan nan 1.36 4.587777615e+05 nan nan 1.38 3.728619917e+05 nan nan 1.40 3.039050570e+05 1.081615945e+06 nan 1.42 2.483897387e+05 nan nan 1.44 2.035629746e+05 7.255185048e+05 nan 1.46 1.672623503e+05 5.965953941e+05 8.161592800e+05 1.48 1.377837602e+05 4.918455942e+05 6.729323796e+05 1.50 1.137799630e+05 4.065025376e+05 5.562319849e+05 1.52 9.418244287e+04 3.367848598e+05 4.608905817e+05 1.54 7.814127059e+04 2.796836598e+05 3.827961755e+05 1.56 6.497824971e+04 2.327976315e+05 3.186667406e+05 1.58 5.415082605e+04 1.942044287e+05 2.658753552e+05 1.60 4.522346925e+04 1.623612658e+05 2.223131063e+05 1.62 3.784586484e+04 1.360263409e+05 1.862825257e+05 1.64 3.173534081e+04 1.141973031e+05 1.564136447e+05 1.66 2.666327550e+04 9.606322285e+04 1.315978395e+05 1.68 2.244428224e+04 8.096628884e+04 1.109358584e+05 1.70 1.892764200e+04 6.837135497e+04 9.369609283e+04 1.72 1.599058484e+04 5.784227866e+04 7.928227643e+04 1.74 1.353277917e+04 4.902268507e+04 6.720710170e+04 1.76 1.147210538e+04 4.162066456e+04 5.707134450e+04 1.78 9.741216432e+03 3.539657602e+04 4.854734387e+04 1.80 8.284691420e+03 3.015329108e+04 4.136550393e+04 1.82 7.056886599e+03 2.572833095e+04 3.530353540e+04 1.84 6.020120785e+03 2.198738729e+04 3.017779873e+04 1.86 5.143202478e+03 1.881926898e+04 2.583624859e+04 1.88 4.400278259e+03 1.613177086e+04 2.215268466e+04 1.90 3.769877291e+03 1.384825741e+04 1.902225133e+04 1.92 3.234140777e+03 1.190491899e+04 1.635765383e+04 1.94 2.778151245e+03 1.024848586e+04 1.408599813e+04 1.96 2.389468578e+03 8.834446295e+03 1.214636345e+04 1.98 2.057683609e+03 7.625536576e+03 1.048774758e+04 2.00 1.774074004e+03 6.590499503e+03 9.067377332e+03 2.02 1.531311204e+03 5.703083714e+03 7.849290221e+03 2.04 1.323236205e+03 4.941175367e+03 6.803217246e+03 2.06 1.144661225e+03 4.286132555e+03 5.903642415e+03 2.08 9.912119664e+02 3.722222761e+03 5.129020072e+03 2.10 8.591895974e+02 3.236140968e+03 4.461137519e+03 2.12 7.454655075e+02 2.816617211e+03 3.884542281e+03 2.14 6.473888844e+02 2.454091372e+03 3.386138150e+03 2.16 5.627105006e+02 2.140448242e+03 2.954798782e+03 2.18 4.895202257e+02 1.868774858e+03 2.581056577e+03 2.20 4.261916139e+02 1.633179596e+03 2.256852812e+03 2.22 3.713358156e+02 1.428641332e+03 1.975296934e+03 2.24 3.237706784e+02 1.250870992e+03 1.730503345e+03 2.26 2.824862892e+02 1.096198023e+03 1.517441087e+03 2.28 2.466184494e+02 9.614798634e+02 1.331800451e+03 2.30 2.154274638e+02 8.440224983e+02 1.169884327e+03 2.32 1.882800563e+02 7.415127146e+02 1.028519351e+03 2.34 1.646298120e+02 6.519594190e+02 9.049749543e+02 2.36 1.440085339e+02 5.736474152e+02 7.968981338e+02 2.38 1.260133574e+02 5.051011909e+02 7.022621731e+02 2.40 1.102974640e+02 4.450481741e+02 6.193190581e+02 2.42 9.656163005e+01 3.923888952e+02 5.465582388e+02 2.44 8.454753793e+01 3.461725498e+02 4.826732618e+02 2.46 7.403316565e+01 3.055763025e+02 4.265329308e+02 2.48 6.482387912e+01 2.698871645e+02 3.771596209e+02 2.50 5.675235043e+01 2.384872203e+02 3.336990513e+02 2.52 4.967364032e+01 2.108388677e+02 2.954121948e+02 2.54 4.346221417e+01 1.864758767e+02 2.616567179e+02 2.56 3.800884709e+01 1.649910616e+02 2.318734946e+02 2.58 3.321848293e+01 1.460307579e+02 2.055758083e+02 2.60 2.900819991e+01 1.292864506e+02 1.823383042e+02 2.62 2.530659274e+01 1.144892398e+02 1.617902747e+02 2.64 2.205140944e+01 1.014043883e+02 1.436077540e+02 2.66 1.918739315e+01 8.982644882e+01 1.275096683e+02 2.68 1.666670511e+01 7.957567834e+01 1.132455295e+02 2.70 1.444773804e+01 7.049463741e+01 1.005984068e+02 2.72 1.249406398e+01 6.244537521e+01 8.937821603e+01 2.74 1.077377429e+01 5.530674215e+01 7.941793633e+01 2.76 9.258928181e+00 4.897277708e+01 7.057097744e+01 2.78 7.925039308e+00 4.335023708e+01 6.270858683e+01 2.80 6.750634988e+00 3.835711093e+01 5.571745669e+01 2.82 5.716857594e+00 3.392070570e+01 4.949784985e+01 2.84 4.807142850e+00 2.997731355e+01 4.396191708e+01 2.86 4.007082482e+00 2.647087577e+01 3.903221788e+01 2.88 3.303715928e+00 2.335207013e+01 3.464059055e+01 2.90 2.685694843e+00 2.057704027e+01 3.072662208e+01 2.92 2.143067406e+00 1.810719808e+01 2.723692135e+01 2.94 1.667060654e+00 1.590844774e+01 2.412437510e+01 2.96 1.249928190e+00 1.395063056e+01 2.134729632e+01 2.98 8.848253356e-01 1.220705324e+01 1.886877724e+01 3.00 5.657004895e-01 1.065407521e+01 1.665605780e+01 3.02 2.870904939e-01 9.270747118e+00 1.468014522e+01 3.04 4.434453760e-02 8.038494031e+00 1.291537134e+01 3.06 -1.666790740e-01 6.940784110e+00 1.133888052e+01 3.08 -3.496882582e-01 5.962964771e+00 9.930367503e+00 3.10 -5.079765687e-01 5.092164370e+00 8.671781886e+00 3.12 -6.444585043e-01 4.316835196e+00 7.547046657e+00 3.14 -7.617088771e-01 3.626716697e+00 6.541889706e+00 3.16 -8.620611199e-01 3.012680324e+00 5.643489141e+00 3.18 -9.475632838e-01 2.466586318e+00 4.840489999e+00 3.20 -1.019876952e+00 1.981207890e+00 4.123139491e+00 3.22 -1.080579502e+00 1.550095112e+00 3.482225743e+00 3.24 -1.131061456e+00 1.167572050e+00 2.909707375e+00 3.26 -1.172547717e+00 8.285251933e-01 2.398407357e+00 3.28 -1.206116606e+00 5.283947934e-01 1.941921199e+00 3.30 -1.232716928e+00 2.631124239e-01 1.534530482e+00 3.32 -1.253183275e+00 2.904564146e-02 1.171146951e+00 3.34 -1.268249746e+00 -1.770510574e-01 8.471890839e-01 3.36 -1.278562040e+00 -3.580796968e-01 5.585738280e-01 3.38 -1.284688370e+00 -5.166373264e-01 3.016565054e-01 3.40 -1.287164408e+00 -6.550501242e-01 7.317819390e-02 3.42 -1.286408501e+00 -7.754029937e-01 -1.297758313e-01 3.44 -1.282790700e+00 -8.795678346e-01 -3.098130843e-01 3.46 -1.276659381e+00 -9.692262384e-01 -4.692668042e-01 3.48 -1.268323770e+00 -1.045891255e+00 -6.102252983e-01 3.50 -1.258059019e+00 -1.110924483e+00 -7.345580998e-01 3.52 -1.246110567e+00 -1.165541235e+00 -8.439392527e-01 3.54 -1.232773982e+00 -1.210922264e+00 -9.400921937e-01 3.56 -1.218186439e+00 -1.248006284e+00 -1.024161439e+00 3.58 -1.202486783e+00 -1.277669446e+00 -1.097264598e+00 3.60 -1.185837546e+00 -1.300729871e+00 -1.160492931e+00 3.62 -1.168384641e+00 -1.317927070e+00 -1.214783924e+00 3.64 -1.150259027e+00 -1.329935241e+00 -1.261060411e+00 3.66 -1.131578127e+00 -1.337355659e+00 -1.300113409e+00 3.68 -1.112509163e+00 -1.340731112e+00 -1.332771785e+00 3.70 -1.093075610e+00 -1.340790004e+00 -1.359528005e+00 3.72 -1.073354532e+00 -1.337716703e+00 -1.380938758e+00 3.74 -1.053423015e+00 -1.331892183e+00 -1.397523104e+00 3.76 -1.033348806e+00 -1.323688028e+00 -1.409748487e+00 3.78 -1.013340886e+00 -1.313437766e+00 -1.418036457e+00 3.80 -9.933740249e-01 -1.301444516e+00 -1.422767781e+00 3.82 -9.733676703e-01 -1.287973222e+00 -1.424286994e+00 3.84 -9.533691314e-01 -1.273258869e+00 -1.422906441e+00 3.86 -9.334191066e-01 -1.257512215e+00 -1.418909869e+00 3.88 -9.135517004e-01 -1.240919583e+00 -1.412555596e+00 3.90 -8.937935169e-01 -1.223644954e+00 -1.404079315e+00 3.92 -8.741676191e-01 -1.205831919e+00 -1.393696557e+00 3.94 -8.546927273e-01 -1.187605421e+00 -1.381604637e+00 3.96 -8.353838578e-01 -1.169073506e+00 -1.367984631e+00 3.98 -8.162532078e-01 -1.150329341e+00 -1.353004293e+00 4.00 -7.973102026e-01 -1.131452114e+00 -1.336817633e+00 4.02 -7.785621479e-01 -1.112508715e+00 -1.319569624e+00 4.04 -7.600146417e-01 -1.093555085e+00 -1.301391719e+00 4.06 -7.416703473e-01 -1.074637474e+00 -1.282396467e+00 4.08 -7.235335455e-01 -1.055793630e+00 -1.262817084e+00 4.10 -7.056075609e-01 -1.037053891e+00 -1.242746038e+00 4.12 -6.878942689e-01 -1.018441850e+00 -1.222134948e+00 4.14 -6.703952035e-01 -9.999760917e-01 -1.201082113e+00 4.16 -6.531117770e-01 -9.816709074e-01 -1.179678231e+00 4.18 -6.360486740e-01 -9.635363741e-01 -1.158006941e+00 4.20 -6.192032314e-01 -9.455794455e-01 -1.136145291e+00 4.22 -6.025766813e-01 -9.278045697e-01 -1.114164160e+00 4.24 -5.862181590e-01 -9.102142299e-01 -1.092128628e+00 4.26 -5.701067071e-01 -8.928094139e-01 -1.070098311e+00 4.28 -5.542035751e-01 -8.755900145e-01 -1.048129005e+00 4.30 -5.385141716e-01 -8.585551676e-01 -1.026269137e+00 4.32 -5.230436914e-01 -8.417237625e-01 -1.004563360e+00 4.34 -5.077971686e-01 -8.252201105e-01 -9.830520795e-01 4.36 -4.927795198e-01 -8.088632869e-01 -9.617714702e-01 4.38 -4.779955766e-01 -7.926568819e-01 -9.407536709e-01 4.40 -4.634501085e-01 -7.766039623e-01 -9.200269636e-01 4.42 -4.491478361e-01 -7.607071962e-01 -8.996159479e-01 4.44 -4.350934350e-01 -7.449689641e-01 -8.795417111e-01 4.46 -4.212915323e-01 -7.293914446e-01 -8.598219957e-01 4.48 -4.077466939e-01 -7.139766779e-01 -8.404713678e-01 4.50 -3.944634062e-01 -6.988133161e-01 -8.215013848e-01 4.52 -3.814460510e-01 -6.838283924e-01 -8.029207661e-01 4.54 -3.686988748e-01 -6.689901336e-01 -7.847355658e-01 4.56 -3.562259547e-01 -6.543041374e-01 -7.669489887e-01 4.58 -3.440311598e-01 -6.397754117e-01 -7.495626172e-01 4.60 -3.321181105e-01 -6.254084364e-01 -7.325756536e-01 4.62 -3.204901370e-01 -6.112072183e-01 -7.159852559e-01 4.64 -3.091502359e-01 -5.971753386e-01 -6.997868113e-01 4.66 -2.981010285e-01 -5.833159957e-01 -6.839741171e-01 4.68 -2.873441659e-01 -5.696320410e-01 -6.685395602e-01 4.70 -2.768810627e-01 -5.561260109e-01 -6.534742934e-01 4.72 -2.667140615e-01 -5.428001529e-01 -6.387684077e-01 4.74 -2.568438781e-01 -5.296564488e-01 -6.244111004e-01 4.76 -2.472706794e-01 -5.166966331e-01 -6.103908362e-01 4.78 -2.379940608e-01 -5.039223587e-01 -5.966955015e-01 4.80 -2.290130282e-01 -4.913347778e-01 -5.833125510e-01 4.82 -2.203259865e-01 -4.789349023e-01 -5.702291448e-01 4.84 -2.119307332e-01 -4.667234096e-01 -5.574322770e-01 4.86 -2.038244590e-01 -4.547012227e-01 -5.449088941e-01 4.88 -1.960037539e-01 -4.428688378e-01 -5.326460029e-01 4.90 -1.884646196e-01 -4.312265673e-01 -5.206307694e-01 4.92 -1.812024872e-01 -4.197745441e-01 -5.088506063e-01 4.94 -1.742122416e-01 -4.085127252e-01 -4.972932511e-01 4.96 -1.674882501e-01 -3.974404454e-01 -4.859468346e-01 4.98 -1.610243961e-01 -3.865560552e-01 -4.747999398e-01 5.00 -1.548141175e-01 -3.758622713e-01 -4.638961325e-01 5.02 -1.488504484e-01 -3.653568738e-01 -4.531815023e-01 5.04 -1.431260640e-01 -3.550390045e-01 -4.426236592e-01 5.06 -1.376333287e-01 -3.449076585e-01 -4.322150381e-01 5.08 -1.323643448e-01 -3.349616916e-01 -4.219485071e-01 5.10 -1.273110043e-01 -3.251998287e-01 -4.118174005e-01 5.12 -1.224650393e-01 -3.156206736e-01 -4.018155439e-01 5.14 -1.178180744e-01 -3.062227190e-01 -3.919372744e-01 5.16 -1.133616765e-01 -2.970043580e-01 -3.821774558e-01 5.18 -1.090874053e-01 -2.879638960e-01 -3.725324575e-01 5.20 -1.049868605e-01 -2.790995631e-01 -3.630477179e-01 5.22 -1.010517281e-01 -2.704095276e-01 -3.536594525e-01 5.24 -9.727382301e-02 -2.618919092e-01 -3.443663781e-01 5.26 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-5.657931070e-02 -8.402552659e-02 5.98 -1.977243855e-02 -5.341195328e-02 -7.944189356e-02 6.00 -1.868596324e-02 -5.036779227e-02 -7.502341204e-02