# 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 = Br3Cl # 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 1.054032989e+03 nan nan 1.16 9.900232008e+02 nan nan 1.18 9.304995202e+02 nan nan 1.20 8.750908596e+02 nan nan 1.22 8.234611214e+02 nan nan 1.24 7.753144025e+02 nan nan 1.26 7.303750061e+02 1.005387301e+03 nan 1.28 6.883935524e+02 9.496369781e+02 1.052169700e+03 1.30 6.491413720e+02 8.974534093e+02 9.950042015e+02 1.32 6.124104000e+02 8.485689941e+02 9.414272391e+02 1.34 5.780100281e+02 8.027354107e+02 8.911728151e+02 1.36 5.457633046e+02 7.597178515e+02 8.439903347e+02 1.38 5.155189726e+02 7.193145370e+02 7.996604318e+02 1.40 4.871323589e+02 6.813360760e+02 7.579780649e+02 1.42 4.604700628e+02 6.456082854e+02 7.187544528e+02 1.44 4.354142578e+02 6.119777460e+02 6.818259395e+02 1.46 4.118563436e+02 5.803054104e+02 6.470376813e+02 1.48 3.896927205e+02 5.504642622e+02 6.142446477e+02 1.50 3.688298691e+02 5.223357481e+02 5.833208755e+02 1.52 3.491833882e+02 4.958083795e+02 5.541446145e+02 1.54 3.306726971e+02 4.707765313e+02 5.266040242e+02 1.56 3.132233266e+02 4.471500108e+02 5.005868861e+02 1.58 2.967687697e+02 4.248390219e+02 4.760016476e+02 1.60 2.812446459e+02 4.037573072e+02 4.527545597e+02 1.62 2.665899755e+02 3.838251839e+02 4.307611516e+02 1.64 2.527470687e+02 3.649671519e+02 4.099374513e+02 1.66 2.396665218e+02 3.471148945e+02 3.902123192e+02 1.68 2.273006685e+02 3.302043181e+02 3.715177884e+02 1.70 2.156055283e+02 3.141774124e+02 3.537921904e+02 1.72 2.045398639e+02 2.989793666e+02 3.369776821e+02 1.74 1.940633605e+02 2.845596445e+02 3.210195339e+02 1.76 1.841429145e+02 2.708725706e+02 3.058687165e+02 1.78 1.747477258e+02 2.578758564e+02 2.914813529e+02 1.80 1.658479550e+02 2.455320102e+02 2.778145244e+02 1.82 1.574156800e+02 2.338059032e+02 2.648295887e+02 1.84 1.494250419e+02 2.226667070e+02 2.524888974e+02 1.86 1.418504176e+02 2.120842704e+02 2.407572261e+02 1.88 1.346698918e+02 2.020295095e+02 2.295981776e+02 1.90 1.278632262e+02 1.924737705e+02 2.189849191e+02 1.92 1.214101447e+02 1.833926375e+02 2.088861447e+02 1.94 1.152916778e+02 1.747610216e+02 1.992775340e+02 1.96 1.094891334e+02 1.665536688e+02 1.901333464e+02 1.98 1.039846639e+02 1.587482627e+02 1.814289085e+02 2.00 9.876006019e+01 1.513239764e+02 1.731400892e+02 2.02 9.379939608e+01 1.442611548e+02 1.652466222e+02 2.04 8.908884603e+01 1.375407330e+02 1.577271410e+02 2.06 8.461472927e+01 1.311454119e+02 1.505632085e+02 2.08 8.036344128e+01 1.250576114e+02 1.437360761e+02 2.10 7.632211839e+01 1.192608760e+02 1.372277288e+02 2.12 7.247885341e+01 1.137392437e+02 1.310228653e+02 2.14 6.882265473e+01 1.084787714e+02 1.251053352e+02 2.16 6.534340167e+01 1.034656650e+02 1.194598722e+02 2.18 6.203179369e+01 9.868675831e+01 1.140715517e+02 2.20 5.887929160e+01 9.412954746e+01 1.089269866e+02 2.22 5.587770406e+01 8.978215596e+01 1.040142123e+02 2.24 5.301936428e+01 8.563325841e+01 9.932119210e+01 2.26 5.029844975e+01 8.167085313e+01 9.483530047e+01 2.28 4.770910781e+01 7.788687295e+01 9.054846152e+01 2.30 4.524508355e+01 7.427117798e+01 8.645032770e+01 2.32 4.290091972e+01 7.081527134e+01 8.253238850e+01 2.34 4.067107960e+01 6.751062665e+01 7.878667129e+01 2.36 3.855082807e+01 6.435051595e+01 7.520560613e+01 2.38 3.653515686e+01 6.132795748e+01 7.178192384e+01 2.40 3.461914893e+01 5.843646539e+01 6.850876758e+01 2.42 3.279802367e+01 5.567012375e+01 6.537964769e+01 2.44 3.106680345e+01 5.302287199e+01 6.238821314e+01 2.46 2.942124139e+01 5.049028919e+01 5.952866245e+01 2.48 2.785716754e+01 4.806819997e+01 5.679537380e+01 2.50 2.636988687e+01 4.575226621e+01 5.418279411e+01 2.52 2.495440312e+01 4.353844247e+01 5.168555421e+01 2.54 2.360867246e+01 4.142292268e+01 4.929836358e+01 2.56 2.232916959e+01 3.940209394e+01 4.701442486e+01 2.58 2.111233228e+01 3.747249760e+01 4.483148579e+01 2.60 1.995486837e+01 3.563079721e+01 4.274440711e+01 2.62 1.885374364e+01 3.387283798e+01 4.074813258e+01 2.64 1.780616571e+01 3.219659601e+01 3.883956383e+01 2.66 1.680956462e+01 3.059897501e+01 3.701452250e+01 2.68 1.586157105e+01 2.907571407e+01 3.526909276e+01 2.70 1.495999304e+01 2.762486480e+01 3.359937922e+01 2.72 1.410279235e+01 2.624386408e+01 3.200223279e+01 2.74 1.328806125e+01 2.492925820e+01 3.047444402e+01 2.76 1.251400080e+01 2.367828193e+01 2.901298325e+01 2.78 1.177890104e+01 2.248826361e+01 2.761500981e+01 2.80 1.108112380e+01 2.135626724e+01 2.627785484e+01 2.82 1.041908820e+01 2.027942783e+01 2.499875332e+01 2.84 9.791259141e+00 1.925495256e+01 2.377561815e+01 2.86 9.196138545e+00 1.827998202e+01 2.260623961e+01 2.88 8.632259282e+00 1.735203181e+01 2.148846408e+01 2.90 8.098181412e+00 1.646858845e+01 2.042024357e+01 2.92 7.592490439e+00 1.562718933e+01 1.939962440e+01 2.94 7.113218755e+00 1.482547868e+01 1.842473702e+01 2.96 6.659147386e+00 1.406121502e+01 1.749378677e+01 2.98 6.229689916e+00 1.333220124e+01 1.660504547e+01 3.00 5.823466623e+00 1.263640708e+01 1.575684376e+01 3.02 5.439148925e+00 1.197213712e+01 1.494685229e+01 3.04 5.075459994e+00 1.133764424e+01 1.417424862e+01 3.06 4.731175673e+00 1.073131536e+01 1.343767144e+01 3.08 4.404991743e+00 1.015166851e+01 1.273530554e+01 3.10 4.095825193e+00 9.597347792e+00 1.206571034e+01 3.12 3.802788745e+00 9.067116537e+00 1.142776168e+01 3.14 3.524864411e+00 8.559848812e+00 1.081999318e+01 3.16 3.261096064e+00 8.074519641e+00 1.024097722e+01 3.18 3.010589596e+00 7.610194286e+00 9.689323021e+00 3.20 2.772512776e+00 7.166016990e+00 9.163676064e+00 3.22 2.546094720e+00 6.741199569e+00 8.662718804e+00 3.24 2.330624930e+00 6.335010234e+00 8.185172445e+00 3.26 2.125451849e+00 5.946763000e+00 7.729799592e+00 3.28 1.929980921e+00 5.575807964e+00 7.295407521e+00 3.30 1.743547010e+00 5.221522703e+00 6.880601502e+00 3.32 1.565789169e+00 4.883304962e+00 6.484543831e+00 3.34 1.396299754e+00 4.560566730e+00 6.106262210e+00 3.36 1.234675467e+00 4.252714518e+00 5.744762294e+00 3.38 1.080555208e+00 3.958944083e+00 5.399113740e+00 3.40 9.336156808e-01 3.679006048e+00 5.068451390e+00 3.42 7.935669282e-01 3.412323002e+00 4.751975567e+00 3.44 6.600812941e-01 3.158265750e+00 4.448818248e+00 3.46 5.328861380e-01 2.916240353e+00 4.158235563e+00 3.48 4.119133922e-01 2.685826207e+00 3.879912651e+00 3.50 2.969544009e-01 2.466474549e+00 3.613277692e+00 3.52 1.878155345e-01 2.257176873e+00 3.357816068e+00 3.54 8.431490877e-02 2.057715268e+00 3.113065372e+00 3.56 -1.372045085e-02 1.867941770e+00 2.878610031e+00 3.58 -1.064569889e-01 1.687345652e+00 2.654075702e+00 3.60 -1.940565482e-01 1.515100479e+00 2.439123600e+00 3.62 -2.766778671e-01 1.351051193e+00 2.233444899e+00 3.64 -3.544776747e-01 1.194926523e+00 2.036755349e+00 3.66 -4.276114268e-01 1.046312288e+00 1.848790211e+00 3.68 -4.964709753e-01 9.048263784e-01 1.669299628e+00 3.70 -5.611477533e-01 7.701171601e-01 1.498044468e+00 3.72 -6.215163882e-01 6.418616409e-01 1.334792736e+00 3.74 -6.780076799e-01 5.197634596e-01 1.179316531e+00 3.76 -7.305784269e-01 4.035507465e-01 1.031389604e+00 3.78 -7.792692746e-01 2.929739137e-01 8.907854653e-01 3.80 -8.243273357e-01 1.878034289e-01 7.572760445e-01 3.82 -8.659385687e-01 8.782762249e-02 6.306308429e-01 3.84 -9.041286126e-01 -7.149429063e-03 5.106165425e-01 3.86 -9.390574560e-01 -9.730990533e-02 3.969970092e-01 3.88 -9.708771111e-01 -1.828241002e-01 2.894798034e-01 3.90 -9.997319601e-01 -2.638521146e-01 1.872373142e-01 3.92 -1.025759097e+00 -3.405453692e-01 9.082995381e-02 3.94 -1.049088664e+00 -4.130479299e-01 -1.397113851e-05 3.96 -1.069844187e+00 -4.814976472e-01 -8.556026025e-02 3.98 -1.088142906e+00 -5.460271120e-01 -1.664144132e-01 4.00 -1.104096102e+00 -6.067644408e-01 -2.424971279e-01 4.02 -1.117809424e+00 -6.638339020e-01 -3.139532880e-01 4.04 -1.129383210e+00 -7.175870869e-01 -3.810356133e-01 4.06 -1.138912808e+00 -7.678913782e-01 -4.439855515e-01 4.08 -1.146488891e+00 -8.148326605e-01 -5.030331092e-01 4.10 -1.152197767e+00 -8.585327298e-01 -5.583967377e-01 4.12 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-1.108578157e+00 4.48 -9.982690237e-01 -1.211115489e+00 -1.121437474e+00 4.50 -9.804596865e-01 -1.210485933e+00 -1.132928059e+00 4.52 -9.620458720e-01 -1.208462806e+00 -1.143098332e+00 4.54 -9.430765575e-01 -1.205111180e+00 -1.151993731e+00 4.56 -9.236003422e-01 -1.200494750e+00 -1.159657019e+00 4.58 -9.036654379e-01 -1.194675952e+00 -1.166128554e+00 4.60 -8.833196495e-01 -1.187716068e+00 -1.171446527e+00 4.62 -8.626103430e-01 -1.179675305e+00 -1.175647160e+00 4.64 -8.415844055e-01 -1.170612853e+00 -1.178764878e+00 4.66 -8.202881959e-01 -1.160586916e+00 -1.180921278e+00 4.68 -7.987674885e-01 -1.149654731e+00 -1.182068040e+00 4.70 -7.770674102e-01 -1.137872555e+00 -1.182205955e+00 4.72 -7.552323718e-01 -1.125295644e+00 -1.181366698e+00 4.74 -7.333059953e-01 -1.111978206e+00 -1.179580237e+00 4.76 -7.113310371e-01 -1.097973340e+00 -1.176874946e+00 4.78 -6.893493080e-01 -1.083332969e+00 -1.173277705e+00 4.80 -6.674015918e-01 -1.068107751e+00 -1.168813996e+00 4.82 -6.455275615e-01 -1.052346992e+00 -1.163508006e+00 4.84 -6.237656951e-01 -1.036098545e+00 -1.157382719e+00 4.86 -6.021531912e-01 -1.019408718e+00 -1.150491925e+00 4.88 -5.807258850e-01 -1.002322172e+00 -1.142924114e+00 4.90 -5.595181656e-01 -9.848818328e-01 -1.134574737e+00 4.92 -5.385628950e-01 -9.671288000e-01 -1.125466751e+00 4.94 -5.178913299e-01 -9.491022741e-01 -1.115621960e+00 4.96 -4.975330463e-01 -9.308394914e-01 -1.105061180e+00 4.98 -4.775158692e-01 -9.123756738e-01 -1.093804403e+00 5.00 -4.578658057e-01 -8.937439954e-01 -1.081870968e+00 5.02 -4.386069857e-01 -8.749755659e-01 -1.069279727e+00 5.04 -4.197616072e-01 -8.560994332e-01 -1.056049216e+00 5.06 -4.013498910e-01 -8.371426045e-01 -1.042197819e+00 5.08 -3.833900417e-01 -8.181300872e-01 -1.027743934e+00 5.10 -3.658982193e-01 -7.990849488e-01 -1.012706128e+00 5.12 -3.488885199e-01 -7.800283948e-01 -9.971032929e-01 5.14 -3.323729666e-01 -7.609798638e-01 -9.809547884e-01 5.16 -3.163615121e-01 -7.419571379e-01 -9.642805790e-01 5.18 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-1.702424718e-01 -2.548181892e-01 5.90 -3.269179486e-02 -1.599270285e-01 -2.395379257e-01 5.92 -3.038403255e-02 -1.499982407e-01 -2.248106995e-01 5.94 -2.820861485e-02 -1.404589850e-01 -2.106438915e-01 5.96 -2.615883185e-02 -1.313617189e-01 -1.970425784e-01 5.98 -2.422834399e-02 -1.226730516e-01 -1.840095773e-01 6.00 -2.241116313e-02 -1.143636714e-01 -1.715455072e-01