# 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 = BrLi # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan 0.84 nan nan nan nan nan nan nan nan 0.86 nan nan nan nan nan nan nan nan 0.88 nan nan nan nan nan nan nan nan 0.90 nan nan nan nan nan nan nan nan 0.92 nan nan nan nan nan nan nan nan 0.94 nan nan nan nan 1.063775670e+07 nan nan nan 0.96 nan nan nan nan 7.843810433e+06 7.843810433e+06 nan nan 0.98 nan nan nan nan 5.819628200e+06 5.819628200e+06 nan nan 1.00 nan nan nan nan 4.343525736e+06 4.343525736e+06 nan nan 1.02 nan nan nan nan 3.260340404e+06 3.260340404e+06 nan nan 1.04 nan nan nan nan 2.460691147e+06 2.460691147e+06 nan nan 1.06 nan nan nan nan 1.866940962e+06 1.866940962e+06 nan nan 1.08 nan nan nan nan 1.423620097e+06 1.423620097e+06 nan nan 1.10 1.636338505e+06 1.636338505e+06 nan nan 1.090845186e+06 1.090845186e+06 nan nan 1.12 1.259678672e+06 1.259678672e+06 nan nan 8.397641390e+05 8.397641390e+05 nan nan 1.14 9.740811615e+05 9.740811615e+05 nan nan 6.493820594e+05 6.493820594e+05 nan nan 1.16 7.564960722e+05 7.564960722e+05 nan nan 5.043355415e+05 5.043355415e+05 nan nan 1.18 5.899631763e+05 5.899631763e+05 nan nan 3.933198774e+05 3.933198774e+05 nan nan 1.20 4.619389618e+05 4.619389618e+05 nan nan 3.079735381e+05 3.079735381e+05 nan nan 1.22 3.630973008e+05 3.630973008e+05 nan nan 2.420800217e+05 2.420800217e+05 nan nan 1.24 2.864703809e+05 2.864703809e+05 nan 3.817457076e+05 1.909951536e+05 1.909951536e+05 nan 3.817669649e+05 1.26 2.268283558e+05 2.268283558e+05 3.022617634e+05 3.022617634e+05 1.512326691e+05 1.512326691e+05 3.022749684e+05 3.022749684e+05 1.28 1.802272916e+05 1.802272916e+05 2.401589050e+05 2.401589050e+05 1.201637903e+05 1.201637903e+05 2.401667241e+05 2.401667241e+05 1.30 1.436801122e+05 1.436801122e+05 1.914553667e+05 1.914553667e+05 9.579725408e+04 9.579725408e+04 1.914597059e+05 1.914597059e+05 1.32 1.149144616e+05 1.149144616e+05 1.531223974e+05 1.531223974e+05 7.661832522e+04 7.661832522e+04 1.531248453e+05 1.531248453e+05 1.34 9.219478305e+04 9.219478305e+04 1.228471325e+05 1.228471325e+05 6.147004113e+04 6.147004113e+04 1.228483574e+05 1.228483574e+05 1.36 7.418980895e+04 7.418980895e+04 9.885505642e+04 9.885505642e+04 4.946497428e+04 4.946497428e+04 9.885585175e+04 9.885585175e+04 1.38 5.987470752e+04 5.987470752e+04 7.978030327e+04 7.978030327e+04 3.991992154e+04 3.991992154e+04 7.978105150e+04 7.978105150e+04 1.40 4.845718762e+04 4.845718762e+04 6.456718630e+04 6.456718630e+04 3.230685401e+04 3.230685401e+04 6.456814260e+04 6.456814260e+04 1.42 3.932313634e+04 3.932313634e+04 5.239684579e+04 5.239684579e+04 2.621618128e+04 2.621618128e+04 5.239833339e+04 5.239833339e+04 1.44 3.199423738e+04 3.199423738e+04 4.263192793e+04 4.263192793e+04 2.132907847e+04 2.132907847e+04 4.263405865e+04 4.263405865e+04 1.46 2.609693623e+04 2.609693623e+04 3.477477423e+04 3.477477423e+04 1.739652321e+04 1.739652321e+04 3.477746887e+04 3.477746887e+04 1.48 2.133847724e+04 2.133847724e+04 2.843515530e+04 2.843515530e+04 1.422331382e+04 1.422331382e+04 2.843833196e+04 2.843833196e+04 1.50 1.748856192e+04 1.748856192e+04 2.330605369e+04 2.330605369e+04 1.165594018e+04 1.165594018e+04 2.330977809e+04 2.330977809e+04 1.52 1.436567569e+04 1.436567569e+04 1.914567013e+04 1.914567013e+04 9.573365933e+03 9.573365933e+03 1.914989235e+04 1.914989235e+04 1.54 1.182618381e+04 1.182618381e+04 1.576261145e+04 1.576261145e+04 7.879812578e+03 7.879812578e+03 1.576724339e+04 1.576724339e+04 1.56 9.756060776e+03 9.756060776e+03 1.300493874e+04 1.300493874e+04 6.499265217e+03 6.499265217e+03 1.300992241e+04 1.300992241e+04 1.58 8.064571467e+03 8.064571467e+03 1.075170382e+04 1.075170382e+04 5.371222856e+03 5.371222856e+03 1.075700451e+04 1.075700451e+04 1.60 6.679305209e+03 6.679305209e+03 8.906421594e+03 8.906421594e+03 4.447403613e+03 4.447403613e+03 8.912028840e+03 8.912028840e+03 1.62 5.542311490e+03 5.542311490e+03 7.391909374e+03 7.391909374e+03 3.689172647e+03 3.689172647e+03 7.397782543e+03 7.397782543e+03 1.64 4.607035606e+03 4.607035606e+03 6.146193858e+03 6.146193858e+03 3.065522811e+03 3.065522811e+03 6.152280965e+03 6.152280965e+03 1.66 3.836152826e+03 3.836152826e+03 5.119455559e+03 5.119455559e+03 2.551512993e+03 2.551512993e+03 5.125655036e+03 5.125655036e+03 1.68 3.199495054e+03 3.199495054e+03 4.271457407e+03 4.271457407e+03 2.127019389e+03 2.127019389e+03 4.277768372e+03 4.277768372e+03 1.70 2.672669839e+03 2.672669839e+03 3.569677388e+03 3.569677388e+03 1.775773793e+03 1.775773793e+03 3.576133127e+03 3.576133127e+03 1.72 2.235886952e+03 2.235886952e+03 2.987880906e+03 2.987880906e+03 1.484608387e+03 1.484608387e+03 2.994439617e+03 2.994439617e+03 1.74 1.873121760e+03 1.873121760e+03 2.504672057e+03 2.504672057e+03 1.242814831e+03 1.242814831e+03 2.511280296e+03 2.511280296e+03 1.76 1.571307864e+03 1.571307864e+03 2.102634367e+03 2.102634367e+03 1.041675754e+03 1.041675754e+03 2.109262774e+03 2.109262774e+03 1.78 1.319779451e+03 1.319779451e+03 1.767560460e+03 1.767560460e+03 8.740783500e+02 8.740783500e+02 1.774167935e+03 1.774167935e+03 1.80 1.109816805e+03 1.109816805e+03 1.487830970e+03 1.487830970e+03 7.342064931e+02 7.342064931e+02 1.494395143e+03 1.494395143e+03 1.82 9.342476043e+02 9.342476043e+02 1.253877580e+03 1.253877580e+03 6.172878642e+02 6.172878642e+02 1.260445348e+03 1.260445348e+03 1.84 7.872419518e+02 7.872419518e+02 1.057961177e+03 1.057961177e+03 5.194199920e+02 5.194199920e+02 1.064504114e+03 1.064504114e+03 1.86 6.639713310e+02 6.639713310e+02 8.936544343e+02 8.936544343e+02 4.373842572e+02 4.373842572e+02 9.001340839e+02 9.001340839e+02 1.88 5.604603180e+02 5.604603180e+02 7.556596265e+02 7.556596265e+02 3.685277713e+02 3.685277713e+02 7.620539247e+02 7.620539247e+02 1.90 4.734269388e+02 4.734269388e+02 6.396007200e+02 6.396007200e+02 3.106593129e+02 3.106593129e+02 6.459020789e+02 6.459020789e+02 1.92 4.001535750e+02 4.001535750e+02 5.418609288e+02 5.418609288e+02 2.619678581e+02 2.619678581e+02 5.480617041e+02 5.480617041e+02 1.94 3.383886494e+02 3.383886494e+02 4.594430212e+02 4.594430212e+02 2.209516541e+02 2.209516541e+02 4.655357251e+02 4.655357251e+02 1.96 2.862641916e+02 2.862641916e+02 3.898594617e+02 3.898594617e+02 1.863639998e+02 1.863639998e+02 3.958386044e+02 3.958386044e+02 1.98 2.422264254e+02 2.422264254e+02 3.310286576e+02 3.310286576e+02 1.571661510e+02 1.571661510e+02 3.368966349e+02 3.368966349e+02 2.00 2.049814099e+02 2.049814099e+02 2.812428635e+02 2.812428635e+02 1.324969250e+02 1.324969250e+02 2.869827023e+02 2.869827023e+02 2.02 1.734504746e+02 1.734504746e+02 2.390669718e+02 2.390669718e+02 1.116360805e+02 1.116360805e+02 2.446716679e+02 2.446716679e+02 2.04 1.467323443e+02 1.467323443e+02 2.033009291e+02 2.033009291e+02 9.398178486e+01 9.398178486e+01 2.087689480e+02 2.087689480e+02 2.06 1.240706928e+02 1.240706928e+02 1.729362625e+02 1.729362625e+02 7.903003489e+01 7.903003489e+01 1.782662544e+02 1.782662544e+02 2.08 1.048306675e+02 1.048306675e+02 1.471350354e+02 1.471350354e+02 6.635946943e+01 6.635946943e+01 1.523302467e+02 1.523302467e+02 2.10 8.849043868e+01 8.849043868e+01 1.251925236e+02 1.251925236e+02 5.561632236e+01 5.561632236e+01 1.302549959e+02 1.302549959e+02 2.12 7.460375962e+01 7.460375962e+01 1.065151242e+02 1.065151242e+02 4.650294527e+01 4.650294527e+01 1.114472354e+02 1.114472354e+02 2.14 6.279552722e+01 6.279552722e+01 9.060454478e+01 9.060454478e+01 3.876976174e+01 3.876976174e+01 9.540734394e+01 9.540734394e+01 2.16 5.274987935e+01 5.274987935e+01 7.703964885e+01 7.703964885e+01 3.220564182e+01 3.220564182e+01 8.171381043e+01 8.171381043e+01 2.18 4.420065617e+01 4.420065617e+01 6.546213001e+01 6.546213001e+01 2.663315142e+01 2.663315142e+01 7.001514602e+01 7.001514602e+01 2.20 3.692300088e+01 3.692300088e+01 5.556939499e+01 5.556939499e+01 2.190194021e+01 2.190194021e+01 6.001222405e+01 6.001222405e+01 2.22 3.072718910e+01 3.072718910e+01 4.711949314e+01 4.711949314e+01 1.788710033e+01 1.788710033e+01 5.145149801e+01 5.145149801e+01 2.24 2.545188129e+01 2.545188129e+01 3.989783218e+01 3.989783218e+01 1.448150616e+01 1.448150616e+01 4.411518868e+01 4.411518868e+01 2.26 2.095760265e+01 2.095760265e+01 3.372306155e+01 3.372306155e+01 1.159446348e+01 1.159446348e+01 3.782499800e+01 3.782499800e+01 2.28 1.713248619e+01 1.713248619e+01 2.844058541e+01 2.844058541e+01 9.149103384e+00 9.149103384e+00 3.242902277e+01 3.242902277e+01 2.30 1.387799543e+01 1.387799543e+01 2.391965698e+01 2.391965698e+01 7.080201178e+00 7.080201178e+00 2.779735479e+01 2.779735479e+01 2.32 1.111035482e+01 1.111035482e+01 2.004922420e+01 2.004922420e+01 5.332349779e+00 5.332349779e+00 2.381874631e+01 2.381874631e+01 2.34 8.758271471e+00 8.758271471e+00 1.673487117e+01 1.673487117e+01 3.858428820e+00 3.858428820e+00 2.039871402e+01 2.039871402e+01 2.36 6.761024947e+00 6.761024947e+00 1.389573053e+01 1.389573053e+01 2.618320758e+00 2.618320758e+00 1.745592996e+01 1.745592996e+01 2.38 5.066862391e+00 5.066862391e+00 1.146401125e+01 1.146401125e+01 1.577839039e+00 1.577839039e+00 1.492277452e+01 1.492277452e+01 2.40 3.631647768e+00 3.631647768e+00 9.381504431e+00 9.381504431e+00 7.078260199e-01 7.078260199e-01 1.274055323e+01 1.274055323e+01 2.42 2.417722875e+00 2.417722875e+00 7.598314132e+00 7.598314132e+00 -1.665821890e-02 -1.665821890e-02 1.085845427e+01 1.085845427e+01 2.44 1.392727107e+00 1.392727107e+00 6.071367590e+00 6.071367590e+00 -6.173588833e-01 -6.173588833e-01 9.236040457e+00 9.236040457e+00 2.46 5.294309595e-01 5.294309595e-01 4.763912315e+00 4.763912315e+00 -1.112229282e+00 -1.112229282e+00 7.836626155e+00 7.836626155e+00 2.48 -1.964212515e-01 -1.964212515e-01 3.645327800e+00 3.645327800e+00 -1.516607392e+00 -1.516607392e+00 6.628898173e+00 6.628898173e+00 2.50 -8.057717431e-01 -8.057717431e-01 2.687116637e+00 2.687116637e+00 -1.844270774e+00 -1.844270774e+00 5.585685329e+00 5.585685329e+00 2.52 -1.313300782e+00 -1.313300782e+00 1.870149086e+00 1.870149086e+00 -2.106037066e+00 -2.106037066e+00 4.685044636e+00 4.685044636e+00 2.54 -1.733750871e+00 -1.733750871e+00 1.174722760e+00 1.174722760e+00 -2.311747535e+00 -2.311747535e+00 3.907242290e+00 3.907242290e+00 2.56 -2.079703719e+00 -2.079703719e+00 5.839151772e-01 5.839151772e-01 -2.469855787e+00 -2.469855787e+00 3.235244405e+00 3.235244405e+00 2.58 -2.361911058e+00 -2.361911058e+00 8.320228796e-02 8.320228796e-02 -2.587603396e+00 -2.587603396e+00 2.654501386e+00 2.654501386e+00 2.60 -2.589565314e+00 -2.589565314e+00 -3.398925276e-01 -3.398925276e-01 -2.671193586e+00 -2.671193586e+00 2.152917746e+00 2.152917746e+00 2.62 -2.770531006e+00 -2.770531006e+00 -6.961022807e-01 -6.961022807e-01 -2.725945031e+00 -2.725945031e+00 1.719628126e+00 1.719628126e+00 2.64 -2.911542324e+00 -2.911542324e+00 -9.947826406e-01 -9.947826406e-01 -2.756531254e+00 -2.756531254e+00 1.345500110e+00 1.345500110e+00 2.66 -3.018371587e+00 -3.018371587e+00 -1.243737111e+00 -1.243737111e+00 -2.766683008e+00 -2.766683008e+00 1.022646083e+00 1.022646083e+00 2.68 -3.095972621e+00 -3.095972621e+00 -1.450411383e+00 -1.450411383e+00 -2.759742716e+00 -2.759742716e+00 7.440053930e-01 7.440053930e-01 2.70 -3.148602533e+00 -3.148602533e+00 -1.619934009e+00 -1.619934009e+00 -2.738570075e+00 -2.738570075e+00 5.036800033e-01 5.036800033e-01 2.72 -3.179924946e+00 -3.179924946e+00 -1.757477026e+00 -1.757477026e+00 -2.705610968e+00 -2.705610968e+00 2.966784393e-01 2.966784393e-01 2.74 -3.193097362e+00 -3.193097362e+00 -1.867502752e+00 -1.867502752e+00 -2.662956567e+00 -2.662956567e+00 1.175692065e-01 1.175692065e-01 2.76 -3.191116386e+00 -3.191116386e+00 -1.953798796e+00 -1.953798796e+00 -2.612377886e+00 -2.612377886e+00 -3.616927981e-02 -3.616927981e-02 2.78 -3.176063629e+00 -3.176063629e+00 -2.019796099e+00 -2.019796099e+00 -2.555418351e+00 -2.555418351e+00 -1.680253173e-01 -1.680253173e-01 2.80 -3.149905067e+00 -3.149905067e+00 -2.068402833e+00 -2.068402833e+00 -2.493384794e+00 -2.493384794e+00 -2.808234754e-01 -2.808234754e-01 2.82 -3.114923876e+00 -3.114923876e+00 -2.102124078e+00 -2.102124078e+00 -2.427388227e+00 -2.427388227e+00 -3.770048800e-01 -3.770048800e-01 2.84 -3.072088982e+00 -3.072088982e+00 -2.123132291e+00 -2.123132291e+00 -2.358375542e+00 -2.358375542e+00 -4.589597135e-01 -4.589597135e-01 2.86 -3.022660056e+00 -3.022660056e+00 -2.133311923e+00 -2.133311923e+00 -2.287152708e+00 -2.287152708e+00 -5.292824503e-01 -5.292824503e-01 2.88 -2.967831756e+00 -2.967831756e+00 -2.134297416e+00 -2.134297416e+00 -2.214404563e+00 -2.214404563e+00 -5.885703217e-01 -5.885703217e-01 2.90 -2.908627586e+00 -2.908627586e+00 -2.127505640e+00 -2.127505640e+00 -2.140711692e+00 -2.140711692e+00 -6.382723301e-01 -6.382723301e-01 2.92 -2.845943151e+00 -2.845943151e+00 -2.114163646e+00 -2.114163646e+00 -2.066564832e+00 -2.066564832e+00 -6.797095350e-01 -6.797095350e-01 2.94 -2.780544388e+00 -2.780544388e+00 -2.095332515e+00 -2.095332515e+00 -1.992377195e+00 -1.992377195e+00 -7.140275912e-01 -7.140275912e-01 2.96 -2.713087837e+00 -2.713087837e+00 -2.072461892e+00 -2.072461892e+00 -1.918584275e+00 -1.918584275e+00 -7.421113998e-01 -7.421113998e-01 2.98 -2.644136485e+00 -2.644136485e+00 -2.046290993e+00 -2.046290993e+00 -1.845509047e+00 -1.845509047e+00 -7.649663193e-01 -7.649663193e-01 3.00 -2.574171949e+00 -2.574171949e+00 -2.016913545e+00 -2.016913545e+00 -1.773312307e+00 -1.773312307e+00 -7.830682919e-01 -7.830682919e-01 3.02 -2.503605113e+00 -2.503605113e+00 -1.984790601e+00 -1.984790601e+00 -1.702080183e+00 -1.702080183e+00 -7.970468377e-01 -7.970468377e-01 3.04 -2.432880941e+00 -2.432880941e+00 -1.950597100e+00 -1.950597100e+00 -1.631983333e+00 -1.631983333e+00 -8.075713039e-01 -8.075713039e-01 3.06 -2.362202167e+00 -2.362202167e+00 -1.914663443e+00 -1.914663443e+00 -1.563158136e+00 -1.563158136e+00 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