# Diatom energy (eV) vs. 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 # NOTE: These values only provide a look at the purely pair interaction # of the potential and therefore exclude multi-body interactions. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2022-05-24 r Br Br Br Cl Br Cs Br F Br Id Br K Br Li Br Na Br Rb Cl Cl Cl Cs Cl F Cl Id Cl K Cl Li Cl Na Cl Rb Cs Cs Cs F Cs Id Cs K Cs Li Cs Na Cs Rb F F F Id F K F Li F Na F Rb Id Id Id K Id Li Id Na Id Rb K K K Li K Na K Rb Li Li Li Na Li Rb Na Na Na Rb Rb Rb 0.02 8.730713005e+02 6.323854990e+02 6.056275876e+15 3.478903744e+02 1.142894123e+03 1.264993384e+21 2.697218207e+16 9.715753091e+08 2.694481353e+18 4.540836497e+02 1.473458187e+14 2.458330182e+02 8.379279310e+02 9.410859557e+14 1.017668009e+14 4.432757497e+10 2.829350612e+18 2.085946658e+04 2.513437109e+16 7.817476133e+15 4.806593780e+03 2.523969893e+03 2.716594147e+03 6.663229266e+03 1.314602729e+02 4.621040081e+02 2.827812952e+11 1.870127044e+13 2.229851536e+11 6.179275175e+15 1.502310879e+03 4.033004021e+17 3.008350499e+20 1.707039051e+11 1.111720832e+19 1.041551367e+03 5.327765372e+02 5.838217609e+02 1.441632532e+03 2.647972419e+02 2.961747418e+02 7.361847170e+02 3.283841351e+02 8.026714947e+02 2.008838071e+03 0.04 8.730713005e+02 6.323854990e+02 6.056275876e+15 3.478903744e+02 1.142894123e+03 1.264993384e+21 2.697218207e+16 9.715753091e+08 2.694481353e+18 4.540836497e+02 1.473458187e+14 2.458330182e+02 8.379279310e+02 9.410859557e+14 1.017668009e+14 4.432757497e+10 2.829350612e+18 2.085946658e+04 2.513437109e+16 7.817476133e+15 4.806593780e+03 2.523969893e+03 2.716594147e+03 6.663229266e+03 1.314602729e+02 4.621040081e+02 2.827812952e+11 1.870127044e+13 2.229851536e+11 6.179275175e+15 1.502310879e+03 4.033004021e+17 3.008350499e+20 1.707039051e+11 1.111720832e+19 1.041551367e+03 5.327765372e+02 5.838217609e+02 1.441632532e+03 2.647972419e+02 2.961747418e+02 7.361847170e+02 3.283841351e+02 8.026714947e+02 2.008838071e+03 0.06 8.730713005e+02 6.323854990e+02 6.056275876e+15 3.478903744e+02 1.142894123e+03 1.264993384e+21 2.697218207e+16 9.715753091e+08 2.694481353e+18 4.540836497e+02 1.473458187e+14 2.458330182e+02 8.379279310e+02 9.410859557e+14 1.017668009e+14 4.432757497e+10 2.829350612e+18 2.085946658e+04 2.513437109e+16 7.817476133e+15 4.806593780e+03 2.523969893e+03 2.716594147e+03 6.663229266e+03 1.314602729e+02 4.621040081e+02 2.827812952e+11 1.870127044e+13 2.229851536e+11 6.179275175e+15 1.502310879e+03 4.033004021e+17 3.008350499e+20 1.707039051e+11 1.111720832e+19 1.041551367e+03 5.327765372e+02 5.838217609e+02 1.441632532e+03 2.647972419e+02 2.961747418e+02 7.361847170e+02 3.283841351e+02 8.026714947e+02 2.008838071e+03 0.08 8.730713005e+02 6.323854990e+02 6.056275876e+15 3.478903744e+02 1.142894123e+03 1.264993384e+21 2.697218207e+16 9.715753091e+08 2.694481353e+18 4.540836497e+02 1.473458187e+14 2.458330182e+02 8.379279310e+02 9.410859557e+14 1.017668009e+14 4.432757497e+10 2.829350612e+18 2.085946658e+04 2.513437109e+16 7.817476133e+15 4.806593780e+03 2.523969893e+03 2.716594147e+03 6.663229266e+03 1.314602729e+02 4.621040081e+02 2.827812952e+11 1.870127044e+13 2.229851536e+11 6.179275175e+15 1.502310879e+03 4.033004021e+17 3.008350499e+20 1.707039051e+11 1.111720832e+19 1.041551367e+03 5.327765372e+02 5.838217609e+02 1.441632532e+03 2.647972419e+02 2.961747418e+02 7.361847170e+02 3.283841351e+02 8.026714947e+02 2.008838071e+03 0.10 8.730713005e+02 6.323854990e+02 6.056275876e+15 3.478903744e+02 1.142894123e+03 1.264993384e+21 2.697218207e+16 9.715753091e+08 2.694481353e+18 4.540836497e+02 1.473458187e+14 2.458330182e+02 8.379279310e+02 9.410859557e+14 1.017668009e+14 4.432757497e+10 2.829350612e+18 2.085946658e+04 2.513437109e+16 7.817476133e+15 4.806593780e+03 2.523969893e+03 2.716594147e+03 6.663229266e+03 1.314602729e+02 4.621040081e+02 2.827812952e+11 1.870127044e+13 2.229851536e+11 6.179275175e+15 1.502310879e+03 4.033004021e+17 3.008350499e+20 1.707039051e+11 1.111720832e+19 1.041551367e+03 5.327765372e+02 5.838217609e+02 1.441632532e+03 2.647972419e+02 2.961747418e+02 7.361847170e+02 3.283841351e+02 8.026714947e+02 2.008838071e+03 0.12 8.730713005e+02 6.323854990e+02 6.056275876e+15 3.478903744e+02 1.142894123e+03 1.264993384e+21 2.697218207e+16 9.715753091e+08 2.694481353e+18 4.540836497e+02 1.473458187e+14 2.458330182e+02 8.379279310e+02 9.410859557e+14 1.017668009e+14 4.432757497e+10 2.829350612e+18 2.085946658e+04 2.513437109e+16 7.817476133e+15 4.806593780e+03 2.523969893e+03 2.716594147e+03 6.663229266e+03 1.314602729e+02 4.621040081e+02 2.827812952e+11 1.870127044e+13 2.229851536e+11 6.179275175e+15 1.502310879e+03 4.033004021e+17 3.008350499e+20 1.707039051e+11 1.111720832e+19 1.041551367e+03 5.327765372e+02 5.838217609e+02 1.441632532e+03 2.647972419e+02 2.961747418e+02 7.361847170e+02 3.283841351e+02 8.026714947e+02 2.008838071e+03 0.14 8.730713005e+02 6.323854990e+02 6.056275876e+15 3.478903744e+02 1.142894123e+03 1.264993384e+21 2.697218207e+16 9.715753091e+08 2.694481353e+18 4.540836497e+02 1.473458187e+14 2.458330182e+02 8.379279310e+02 9.410859557e+14 1.017668009e+14 4.432757497e+10 2.829350612e+18 2.085946658e+04 2.513437109e+16 7.817476133e+15 4.806593780e+03 2.523969893e+03 2.716594147e+03 6.663229266e+03 1.314602729e+02 4.621040081e+02 2.827812952e+11 1.870127044e+13 2.229851536e+11 6.179275175e+15 1.502310879e+03 4.033004021e+17 3.008350499e+20 1.707039051e+11 1.111720832e+19 1.041551367e+03 5.327765372e+02 5.838217609e+02 1.441632532e+03 2.647972419e+02 2.961747418e+02 7.361847170e+02 3.283841351e+02 8.026714947e+02 2.008838071e+03 0.16 8.730713005e+02 6.323854990e+02 6.056275876e+15 3.478903744e+02 1.142894123e+03 1.264993384e+21 2.697218207e+16 9.715753091e+08 2.694481353e+18 4.540836497e+02 1.473458187e+14 2.458330182e+02 8.379279310e+02 9.410859557e+14 1.017668009e+14 4.432757497e+10 2.829350612e+18 2.085946658e+04 2.513437109e+16 7.817476133e+15 4.806593780e+03 2.523969893e+03 2.716594147e+03 6.663229266e+03 1.314602729e+02 4.621040081e+02 2.827812952e+11 1.870127044e+13 2.229851536e+11 6.179275175e+15 1.502310879e+03 4.033004021e+17 3.008350499e+20 1.707039051e+11 1.111720832e+19 1.041551367e+03 5.327765372e+02 5.838217609e+02 1.441632532e+03 2.647972419e+02 2.961747418e+02 7.361847170e+02 3.283841351e+02 8.026714947e+02 2.008838071e+03 0.18 8.730713005e+02 6.323854990e+02 6.056275876e+15 3.478903744e+02 1.142894123e+03 1.264993384e+21 2.697218207e+16 9.715753091e+08 2.694481353e+18 4.540836497e+02 1.473458187e+14 2.458330182e+02 8.379279310e+02 9.410859557e+14 1.017668009e+14 4.432757497e+10 2.829350612e+18 2.085946658e+04 2.513437109e+16 7.817476133e+15 4.806593780e+03 2.523969893e+03 2.716594147e+03 6.663229266e+03 1.314602729e+02 4.621040081e+02 2.827812952e+11 1.870127044e+13 2.229851536e+11 6.179275175e+15 1.502310879e+03 4.033004021e+17 3.008350499e+20 1.707039051e+11 1.111720832e+19 1.041551367e+03 5.327765372e+02 5.838217609e+02 1.441632532e+03 2.647972419e+02 2.961747418e+02 7.361847170e+02 3.283841351e+02 8.026714947e+02 2.008838071e+03 0.20 8.728493496e+02 6.322268179e+02 5.982145075e+15 3.477985584e+02 1.142309873e+03 1.236422452e+21 2.669297115e+16 9.691507393e+08 2.642596863e+18 4.538742033e+02 1.456683727e+14 2.457138014e+02 8.375040128e+02 9.322027197e+14 1.000261827e+14 4.377165422e+10 2.764351530e+18 2.084402531e+04 2.501761305e+16 7.691032575e+15 4.806261099e+03 2.522302708e+03 2.714862197e+03 6.660941992e+03 1.314119902e+02 4.618588725e+02 2.823729349e+11 1.838831731e+13 2.215058574e+11 6.116879290e+15 1.501551819e+03 4.003897237e+17 2.953741988e+20 1.681490753e+11 1.109930408e+19 1.041490770e+03 5.327446313e+02 5.837878909e+02 1.441213826e+03 2.646564360e+02 2.961025942e+02 7.359648836e+02 3.283067829e+02 8.024391877e+02 2.008249542e+03 0.22 8.419604968e+02 6.101389562e+02 1.834130904e+15 3.350299061e+02 1.102722887e+03 2.433794688e+20 6.813505633e+15 4.481842881e+08 6.524564439e+17 4.382421636e+02 4.955105089e+13 2.368240325e+02 8.087764963e+02 2.839218120e+14 2.915409804e+13 1.798340374e+10 6.564770356e+17 1.972477060e+04 6.711406953e+15 2.396109123e+15 4.582501201e+03 2.401085911e+03 2.588826474e+03 6.352115479e+03 1.263671946e+02 4.452608963e+02 1.067107924e+11 5.181264096e+12 7.779076865e+10 1.666910118e+15 1.450111421e+03 1.053044179e+17 5.750004748e+19 6.771040062e+10 2.642666476e+18 1.000585170e+03 5.112175878e+02 5.609216099e+02 1.384464027e+03 2.536836521e+02 2.841810382e+02 7.061856139e+02 3.155162648e+02 7.709492789e+02 1.928499302e+03 0.24 8.119439896e+02 5.886668659e+02 6.163466574e+14 3.226393612e+02 1.063948744e+03 5.405136478e+19 1.940234498e+15 2.211533205e+08 1.787548527e+17 4.229488165e+02 1.832217640e+13 2.281421502e+02 7.806308676e+02 9.507865158e+13 9.312470117e+12 7.891924986e+09 1.729802903e+17 1.865159456e+04 2.010438612e+15 8.140728915e+14 4.368808703e+03 2.284148177e+03 2.467028887e+03 6.055479384e+03 1.214693512e+02 4.290260979e+02 4.383463122e+10 1.605229805e+12 2.974419040e+10 5.040024568e+14 1.399710254e+03 3.090604283e+16 1.269355739e+19 2.910944783e+10 7.118973595e+17 9.612194135e+02 4.905227623e+02 5.389108539e+02 1.329551445e+03 2.430300435e+02 2.726662059e+02 6.774004986e+02 3.031454130e+02 7.404716159e+02 1.851362164e+03 0.26 7.829835947e+02 5.679424162e+02 2.260216791e+14 3.107016696e+02 1.026523412e+03 1.354146990e+19 6.109805934e+14 1.154774663e+08 5.432472826e+16 4.081847092e+02 7.336778424e+12 2.197755395e+02 7.534564883e+02 3.475511986e+13 3.259305414e+12 3.699464474e+09 5.071809261e+16 1.763661005e+04 6.632795381e+14 3.015563849e+14 4.165034909e+03 2.172869956e+03 2.350923517e+03 5.772648531e+03 1.167592889e+02 4.133777413e+02 1.933618481e+10 5.462556258e+11 1.228331099e+10 1.677096054e+14 1.351045736e+03 1.000643892e+16 3.162596899e+18 1.338981977e+10 2.130164469e+17 9.233917923e+02 4.706575861e+02 5.177551316e+02 1.276805981e+03 2.328174985e+02 2.616112595e+02 6.497804031e+02 2.912525313e+02 7.111898583e+02 1.777299281e+03 0.28 7.550424534e+02 5.479397207e+02 8.928482180e+13 2.992003794e+02 9.904002712e+02 3.759204359e+18 2.096080063e+14 6.327360233e+07 1.803387388e+16 3.939315927e+02 3.144151582e+12 2.117127959e+02 7.272199864e+02 1.368864015e+13 1.233078530e+12 1.834378601e+09 1.628681252e+16 1.667666852e+04 2.375799542e+14 1.202407259e+14 3.970720690e+03 2.066978312e+03 2.240245399e+03 5.502981671e+03 1.122298384e+02 3.982947395e+02 9.063103622e+09 2.013560711e+11 5.416348240e+09 6.055009267e+13 1.304058327e+03 3.522321309e+15 8.734806710e+17 6.524106888e+09 6.970451880e+16 8.870424211e+02 4.515889574e+02 4.974214052e+02 1.226142324e+03 2.230278754e+02 2.509979637e+02 6.232783318e+02 2.798192985e+02 6.830572571e+02 1.706188338e+03 0.30 7.280849870e+02 5.286337865e+02 3.760504119e+13 2.881196346e+02 9.555343080e+02 1.140096903e+18 7.742064264e+13 3.613927519e+07 6.460048189e+15 3.801718466e+02 1.428568202e+12 2.039429268e+02 7.018891341e+02 5.749525715e+12 4.988765681e+11 9.546925330e+08 5.656657938e+15 1.576879155e+04 9.134800441e+13 5.108530305e+13 3.785428133e+03 1.966213447e+03 2.134741870e+03 5.245867307e+03 1.078741032e+02 3.837567621e+02 4.476059133e+09 7.951515199e+10 2.527216569e+09 2.345362901e+13 1.258690524e+03 1.332527605e+15 2.636523478e+17 3.340560935e+09 2.463740511e+16 8.521137421e+02 4.332850914e+02 4.778779099e+02 1.177478515e+03 2.136437762e+02 2.408088034e+02 5.978491818e+02 2.688280922e+02 6.560288870e+02 1.637911887e+03 0.32 7.020768524e+02 5.100004837e+02 1.674784409e+13 2.774441532e+02 9.218820577e+02 3.734573515e+17 3.049519629e+13 2.140119343e+07 2.472679164e+15 3.668884570e+02 6.829938167e+11 1.964553365e+02 6.774328086e+02 2.554030009e+12 2.139776130e+11 5.182577924e+08 2.103466735e+15 1.491016163e+04 3.735845058e+13 2.293723328e+13 3.608739566e+03 1.870328065e+03 2.034172002e+03 5.000722319e+03 1.036854501e+02 3.697442082e+02 2.313624559e+09 3.334163692e+10 1.238660820e+09 9.658256593e+12 1.214886792e+03 5.367578707e+14 8.597987687e+16 1.786016957e+09 9.312998961e+15 8.185504341e+02 4.157154691e+02 4.590941049e+02 1.130735818e+03 2.046485168e+02 2.310269559e+02 5.734496668e+02 2.582619630e+02 6.300615755e+02 1.572357146e+03 0.34 6.769848990e+02 4.920165153e+02 7.833835649e+12 2.671592071e+02 8.894015526e+02 1.308984898e+17 1.270993554e+13 1.308255139e+07 1.003211231e+15 3.540649958e+02 3.414813727e+11 1.892398122e+02 6.538209542e+02 1.191766304e+12 9.661352020e+10 2.919535199e+08 8.305496935e+14 1.409811353e+04 1.612973735e+13 1.081122050e+13 3.440256621e+03 1.779086775e+03 1.938306055e+03 4.766990641e+03 9.965749856e+01 3.562381800e+02 1.244708799e+09 1.473719628e+10 6.339324146e+08 4.197146501e+12 1.172593492e+03 2.284696536e+14 3.001052935e+16 9.918415159e+08 3.734277346e+15 7.862993260e+02 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