# 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 = FNa # 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 2.688449794e+04 nan nan nan 0.92 nan nan nan nan 2.107259510e+04 2.107259510e+04 nan nan 0.94 nan nan nan nan 1.660231673e+04 1.660231673e+04 nan nan 0.96 nan nan nan nan 1.314472375e+04 1.314472375e+04 nan nan 0.98 nan nan nan nan 1.045620712e+04 1.045620712e+04 nan nan 1.00 nan nan nan nan 8.355068190e+03 8.355068190e+03 nan nan 1.02 1.000095995e+04 1.000095995e+04 nan nan 6.704871084e+03 6.704871084e+03 nan nan 1.04 8.059077595e+03 8.059077595e+03 nan nan 5.402782298e+03 5.402782298e+03 nan nan 1.06 6.520252961e+03 6.520252961e+03 nan nan 4.370661288e+03 4.370661288e+03 nan nan 1.08 5.295306874e+03 5.295306874e+03 nan nan 3.549039718e+03 3.549039718e+03 nan nan 1.10 4.316221937e+03 4.316221937e+03 nan nan 2.892193638e+03 2.892193638e+03 nan nan 1.12 3.530548882e+03 3.530548882e+03 nan 4.659576848e+03 2.365006073e+03 2.365006073e+03 nan nan 1.14 2.897697294e+03 2.897697294e+03 nan nan 1.940251709e+03 1.940251709e+03 3.817725004e+03 3.817725004e+03 1.16 2.385972605e+03 2.385972605e+03 3.149625502e+03 3.149625502e+03 1.596732460e+03 1.596732460e+03 3.144475539e+03 3.144475539e+03 1.18 1.970561286e+03 1.970561286e+03 2.602069182e+03 2.602069182e+03 1.317937863e+03 1.317937863e+03 2.598277046e+03 2.598277046e+03 1.20 1.632320003e+03 1.632320003e+03 2.156181769e+03 2.156181769e+03 1.090863475e+03 1.090863475e+03 2.153679304e+03 2.153679304e+03 1.22 1.355926189e+03 1.355926189e+03 1.791959607e+03 1.791959607e+03 9.053110586e+02 9.053110586e+02 1.790495702e+03 1.790495702e+03 1.24 1.129384393e+03 1.129384393e+03 1.493502678e+03 1.493502678e+03 7.532052022e+02 7.532052022e+02 1.492877094e+03 1.492877094e+03 1.26 9.430633042e+02 9.430633042e+02 1.248079595e+03 1.248079595e+03 6.281193261e+02 6.281193261e+02 1.248156174e+03 1.248156174e+03 1.28 7.893778039e+02 7.893778039e+02 1.045701246e+03 1.045701246e+03 5.249569766e+02 5.249569766e+02 1.046310471e+03 1.046310471e+03 1.30 6.622716130e+02 6.622716130e+02 8.783212983e+02 8.783212983e+02 4.396295829e+02 4.396295829e+02 8.793795062e+02 8.793795062e+02 1.32 5.568415057e+02 5.568415057e+02 7.394774313e+02 7.394774313e+02 3.688577627e+02 3.688577627e+02 7.409243088e+02 7.409243088e+02 1.34 4.691445633e+02 4.691445633e+02 6.239752670e+02 6.239752670e+02 3.099992094e+02 3.099992094e+02 6.257657061e+02 6.257657061e+02 1.36 3.960123418e+02 3.960123418e+02 5.276728195e+02 5.276728195e+02 2.609332303e+02 2.609332303e+02 5.297393255e+02 5.297393255e+02 1.38 3.348267395e+02 3.348267395e+02 4.471642477e+02 4.471642477e+02 2.199309688e+02 2.199309688e+02 4.494312736e+02 4.494312736e+02 1.40 2.835417677e+02 2.835417677e+02 3.796671061e+02 3.796671061e+02 1.855832965e+02 1.855832965e+02 3.820850047e+02 3.820850047e+02 1.42 2.404550244e+02 2.404550244e+02 3.228837548e+02 3.228837548e+02 1.567375850e+02 1.567375850e+02 3.254793205e+02 3.254793205e+02 1.44 2.041702680e+02 2.041702680e+02 2.750486356e+02 2.750486356e+02 1.324698869e+02 1.324698869e+02 2.777955813e+02 2.777955813e+02 1.46 1.735473888e+02 1.735473888e+02 2.346776705e+02 2.346776705e+02 1.120155370e+02 1.120155370e+02 2.375256289e+02 2.375256289e+02 1.48 1.476552074e+02 1.476552074e+02 2.005257603e+02 2.005257603e+02 9.474143690e+01 9.474143690e+01 2.034453802e+02 2.034453802e+02 1.50 1.257147463e+02 1.257147463e+02 1.715696522e+02 1.715696522e+02 8.012632682e+01 8.012632682e+01 1.745274133e+02 1.745274133e+02 1.52 1.070725264e+02 1.070725264e+02 1.469414381e+02 1.469414381e+02 6.773481385e+01 6.773481385e+01 1.499433012e+02 1.499433012e+02 1.54 9.120268869e+01 9.120268869e+01 1.259494916e+02 1.259494916e+02 5.721468829e+01 5.721468829e+01 1.289978972e+02 1.289978972e+02 1.56 7.768138713e+01 7.768138713e+01 1.080459695e+02 1.080459695e+02 4.827387531e+01 4.827387531e+01 1.111084181e+02 1.111084181e+02 1.58 6.614069201e+01 6.614069201e+01 9.274728872e+01 9.274728872e+01 4.066531727e+01 4.066531727e+01 9.580135588e+01 9.580135588e+01 1.60 5.627232864e+01 5.627232864e+01 7.964872031e+01 7.964872031e+01 3.418292952e+01 3.418292952e+01 8.268636749e+01 8.268636749e+01 1.62 4.781877113e+01 4.781877113e+01 6.841476232e+01 6.841476232e+01 2.865435548e+01 2.865435548e+01 7.142951522e+01 7.142951522e+01 1.64 4.056883816e+01 4.056883816e+01 5.876415778e+01 5.876415778e+01 2.393505820e+01 2.393505820e+01 6.174799285e+01 6.174799285e+01 1.66 3.434285983e+01 3.434285983e+01 5.045305136e+01 5.045305136e+01 1.990180785e+01 1.990180785e+01 5.340098308e+01 5.340098308e+01 1.68 2.898934531e+01 2.898934531e+01 4.328867465e+01 4.328867465e+01 1.645380320e+01 1.645380320e+01 4.618657317e+01 4.618657317e+01 1.70 2.437978893e+01 2.437978893e+01 3.710208204e+01 3.710208204e+01 1.350466463e+01 1.350466463e+01 3.994462254e+01 3.994462254e+01 1.72 2.040644674e+01 2.040644674e+01 3.176084193e+01 3.176084193e+01 1.098216678e+01 1.098216678e+01 3.453742882e+01 3.453742882e+01 1.74 1.697355795e+01 1.697355795e+01 2.714387132e+01 2.714387132e+01 8.824046159e+00 8.824046159e+00 2.984354015e+01 2.984354015e+01 1.76 1.400736131e+01 1.400736131e+01 2.314673859e+01 2.314673859e+01 6.977014728e+00 6.977014728e+00 2.576927912e+01 2.576927912e+01 1.78 1.144609049e+01 1.144609049e+01 1.968283234e+01 1.968283234e+01 5.395741677e+00 5.395741677e+00 2.222662563e+01 2.222662563e+01 1.80 9.233325571e+00 9.233325571e+00 1.667629754e+01 1.667629754e+01 4.041183456e+00 4.041183456e+00 1.914109605e+01 1.914109605e+01 1.82 7.321248048e+00 7.321248048e+00 1.406423332e+01 1.406423332e+01 2.881477870e+00 2.881477870e+00 1.644887506e+01 1.644887506e+01 1.84 5.669054026e+00 5.669054026e+00 1.178528639e+01 1.178528639e+01 1.888015355e+00 1.888015355e+00 1.409750780e+01 1.409750780e+01 1.86 4.241853739e+00 4.241853739e+00 9.799624734e+00 9.799624734e+00 1.037603977e+00 1.037603977e+00 1.204043519e+01 1.204043519e+01 1.88 3.009601881e+00 3.009601881e+00 8.070141319e+00 8.070141319e+00 3.109837507e-01 3.109837507e-01 1.023678190e+01 1.023678190e+01 1.90 1.943919773e+00 1.943919773e+00 6.562120778e+00 6.562120778e+00 -3.093582313e-01 -3.093582313e-01 8.654905494e+00 8.654905494e+00 1.92 1.024494059e+00 1.024494059e+00 5.244427803e+00 5.244427803e+00 -8.384451793e-01 -8.384451793e-01 7.266280840e+00 7.266280840e+00 1.94 2.334832546e-01 2.334832546e-01 4.091834568e+00 4.091834568e+00 -1.288857403e+00 -1.288857403e+00 6.045874505e+00 6.045874505e+00 1.96 -4.452981350e-01 -4.452981350e-01 3.083515532e+00 3.083515532e+00 -1.671223155e+00 -1.671223155e+00 4.971735896e+00 4.971735896e+00 1.98 -1.026611970e+00 -1.026611970e+00 2.200016886e+00 2.200016886e+00 -1.994767036e+00 -1.994767036e+00 4.025155523e+00 4.025155523e+00 2.00 -1.523042192e+00 -1.523042192e+00 1.424786803e+00 1.424786803e+00 -2.267498254e+00 -2.267498254e+00 3.190736918e+00 3.190736918e+00 2.02 -1.947047328e+00 -1.947047328e+00 7.440479590e-01 7.440479590e-01 -2.495862694e+00 -2.495862694e+00 2.453259660e+00 2.453259660e+00 2.04 -2.308501395e+00 -2.308501395e+00 1.458758034e-01 1.458758034e-01 -2.685614504e+00 -2.685614504e+00 1.800875466e+00 1.800875466e+00 2.06 -2.614467138e+00 -2.614467138e+00 -3.801201033e-01 -3.801201033e-01 -2.841732801e+00 -2.841732801e+00 1.224290645e+00 1.224290645e+00 2.08 -2.872134665e+00 -2.872134665e+00 -8.431612085e-01 -8.431612085e-01 -2.968574013e+00 -2.968574013e+00 7.140375990e-01 7.140375990e-01 2.10 -3.089517709e+00 -3.089517709e+00 -1.253358656e+00 -1.253358656e+00 -3.070270570e+00 -3.070270570e+00 2.611954644e-01 2.611954644e-01 2.12 -3.270153953e+00 -3.270153953e+00 -1.613702507e+00 -1.613702507e+00 -3.149485643e+00 -3.149485643e+00 -1.398279811e-01 -1.398279811e-01 2.14 -3.419377498e+00 -3.419377498e+00 -1.930622164e+00 -1.930622164e+00 -3.209739786e+00 -3.209739786e+00 -4.943283207e-01 -4.943283207e-01 2.16 -3.541102422e+00 -3.541102422e+00 -2.208181018e+00 -2.208181018e+00 -3.252794261e+00 -3.252794261e+00 -8.076085406e-01 -8.076085406e-01 2.18 -3.638984265e+00 -3.638984265e+00 -2.450720563e+00 -2.450720563e+00 -3.280695121e+00 -3.280695121e+00 -1.084260857e+00 -1.084260857e+00 2.20 -3.716220893e+00 -3.716220893e+00 -2.662023821e+00 -2.662023821e+00 -3.295441043e+00 -3.295441043e+00 -1.328518116e+00 -1.328518116e+00 2.22 -3.775539178e+00 -3.775539178e+00 -2.845361973e+00 -2.845361973e+00 -3.298779996e+00 -3.298779996e+00 -1.543932453e+00 -1.543932453e+00 2.24 -3.819247337e+00 -3.819247337e+00 -3.003587460e+00 -3.003587460e+00 -3.292243081e+00 -3.292243081e+00 -1.733482217e+00 -1.733482217e+00 2.26 -3.849334241e+00 -3.849334241e+00 -3.139200096e+00 -3.139200096e+00 -3.277170711e+00 -3.277170711e+00 -1.899815348e+00 -1.899815348e+00 2.28 -3.867479553e+00 -3.867479553e+00 -3.254455735e+00 -3.254455735e+00 -3.254738897e+00 -3.254738897e+00 -2.044798893e+00 -2.044798893e+00 2.30 -3.875270405e+00 -3.875270405e+00 -3.351936567e+00 -3.351936567e+00 -3.226325511e+00 -3.226325511e+00 -2.171402604e+00 -2.171402604e+00 2.32 -3.873757954e+00 -3.873757954e+00 -3.432539875e+00 -3.432539875e+00 -3.192417342e+00 -3.192417342e+00 -2.280675657e+00 -2.280675657e+00 2.34 -3.863961437e+00 -3.863961437e+00 -3.498303433e+00 -3.498303433e+00 -3.153723614e+00 -3.153723614e+00 -2.374181092e+00 -2.374181092e+00 2.36 -3.846778284e+00 -3.846778284e+00 -3.551369567e+00 -3.551369567e+00 -3.111506828e+00 -3.111506828e+00 -2.453434944e+00 -2.453434944e+00 2.38 -3.823049414e+00 -3.823049414e+00 -3.592377604e+00 -3.592377604e+00 -3.066177382e+00 -3.066177382e+00 -2.519794568e+00 -2.519794568e+00 2.40 -3.793497500e+00 -3.793497500e+00 -3.621378949e+00 -3.621378949e+00 -3.017659271e+00 -3.017659271e+00 -2.575093749e+00 -2.575093749e+00 2.42 -3.758757596e+00 -3.758757596e+00 -3.639572392e+00 -3.639572392e+00 -2.966436616e+00 -2.966436616e+00 -2.619958099e+00 -2.619958099e+00 2.44 -3.719401558e+00 -3.719401558e+00 -3.648035396e+00 -3.648035396e+00 -2.912921711e+00 -2.912921711e+00 -2.655262701e+00 -2.655262701e+00 2.46 -3.676228188e+00 -3.676228188e+00 -3.647738752e+00 -3.647738752e+00 -2.857464997e+00 -2.857464997e+00 -2.681641293e+00 -2.681641293e+00 2.48 -3.629804056e+00 -3.629804056e+00 -3.639646273e+00 -3.639646273e+00 -2.800379177e+00 -2.800379177e+00 -2.699922757e+00 -2.699922757e+00 2.50 -3.579990755e+00 -3.579990755e+00 -3.625119700e+00 -3.625119700e+00 -2.742015464e+00 -2.742015464e+00 -2.710948640e+00 -2.710948640e+00 2.52 -3.527243163e+00 -3.527243163e+00 -3.604389041e+00 -3.604389041e+00 -2.682448436e+00 -2.682448436e+00 -2.715380679e+00 -2.715380679e+00 2.54 -3.471971802e+00 -3.471971802e+00 -3.577747161e+00 -3.577747161e+00 -2.621865247e+00 -2.621865247e+00 -2.714236254e+00 -2.714236254e+00 2.56 -3.414547743e+00 -3.414547743e+00 -3.545777762e+00 -3.545777762e+00 -2.560425159e+00 -2.560425159e+00 -2.708478931e+00 -2.708478931e+00 2.58 -3.355404596e+00 -3.355404596e+00 -3.509049302e+00 -3.509049302e+00 -2.498264980e+00 -2.498264980e+00 -2.697561493e+00 -2.697561493e+00 2.60 -3.294805113e+00 -3.294805113e+00 -3.468071218e+00 -3.468071218e+00 -2.435503205e+00 -2.435503205e+00 -2.682141187e+00 -2.682141187e+00 2.62 -3.233502982e+00 -3.233502982e+00 -3.423459422e+00 -3.423459422e+00 -2.372403302e+00 -2.372403302e+00 -2.662718265e+00 -2.662718265e+00 2.64 -3.171085480e+00 -3.171085480e+00 -3.375406066e+00 -3.375406066e+00 -2.308860584e+00 -2.308860584e+00 -2.639491209e+00 -2.639491209e+00 2.66 -3.108043451e+00 -3.108043451e+00 -3.324299391e+00 -3.324299391e+00 -2.244957733e+00 -2.244957733e+00 -2.612880520e+00 -2.612880520e+00 2.68 -3.044212066e+00 -3.044212066e+00 -3.270477718e+00 -3.270477718e+00 -2.180781535e+00 -2.180781535e+00 -2.583202935e+00 -2.583202935e+00 2.70 -2.979800145e+00 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