# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2017--Kim-Y-K-Kim-H-K-Jung-W-S-Lee-B-J--Ni-Al-Ti # implementation = 2017--Kim-Y-K--Ni-Al-Ti--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 Al Al Al Ni Al Ti Ni Ni Ni Ti Ti Ti 0.02 4.975659968e+02 1.017284919e+03 2.110946428e+03 1.192811351e+03 9.041750186e+01 3.013353146e+02 0.04 4.734661694e+02 9.607463894e+02 1.997482827e+03 1.123164101e+03 9.258089522e+01 2.887876164e+02 0.06 4.504710498e+02 9.072159114e+02 1.889954233e+03 1.057435218e+03 9.417449910e+01 2.767315662e+02 0.08 4.285317607e+02 8.565384916e+02 1.788056495e+03 9.954101018e+02 9.525504008e+01 2.651486163e+02 0.10 4.076015262e+02 8.085669021e+02 1.691500785e+03 9.368856441e+02 9.587477921e+01 2.540209005e+02 0.12 3.876355837e+02 7.631612997e+02 1.600012837e+03 8.816696208e+02 9.608182636e+01 2.433312095e+02 0.14 3.685910993e+02 7.201888666e+02 1.513332228e+03 8.295801226e+02 9.592043289e+01 2.330629674e+02 0.16 3.504270874e+02 6.795234667e+02 1.431211686e+03 7.804450127e+02 9.543126561e+01 2.232002084e+02 0.18 3.331043327e+02 6.410453172e+02 1.353416437e+03 7.341014112e+02 9.465166293e+01 2.137275551e+02 0.20 3.165853158e+02 6.046406785e+02 1.279723585e+03 6.903952093e+02 9.361587320e+01 2.046301974e+02 0.22 3.008341417e+02 5.702015569e+02 1.209921514e+03 6.491806056e+02 9.235527808e+01 1.958938715e+02 0.24 2.858164714e+02 5.376254216e+02 1.143809333e+03 6.103196675e+02 9.089860060e+01 1.875048406e+02 0.26 2.714994565e+02 5.068149366e+02 1.081196337e+03 5.736819165e+02 8.927209910e+01 1.794498756e+02 0.28 2.578516757e+02 4.776777040e+02 1.021901498e+03 5.391439329e+02 8.749974869e+01 1.717162368e+02 0.30 2.448430748e+02 4.501260201e+02 9.657529826e+02 5.065889820e+02 8.560341001e+01 1.642916561e+02 0.32 2.324449089e+02 4.240766443e+02 9.125876938e+02 4.759066609e+02 8.360298659e+01 1.571643200e+02 0.34 2.206296864e+02 3.994505768e+02 8.622508310e+02 4.469925608e+02 8.151657192e+01 1.503228529e+02 0.36 2.093711163e+02 3.761728496e+02 8.145954764e+02 4.197479498e+02 7.936058595e+01 1.437563017e+02 0.38 1.986440572e+02 3.541723256e+02 7.694821997e+02 3.940794711e+02 7.714990251e+01 1.374541198e+02 0.40 1.884244678e+02 3.333815084e+02 7.267786822e+02 3.698988555e+02 7.489796806e+01 1.314061528e+02 0.42 1.786893608e+02 3.137363614e+02 6.863593605e+02 3.471226517e+02 7.261691191e+01 1.256026241e+02 0.44 1.694167576e+02 2.951761349e+02 6.481050869e+02 3.256719686e+02 7.031764903e+01 1.200341211e+02 0.46 1.605856451e+02 2.776432022e+02 6.119028068e+02 3.054722315e+02 6.800997568e+01 1.146915821e+02 0.48 1.521759346e+02 2.610829039e+02 5.776452530e+02 2.864529518e+02 6.570265807e+01 1.095662831e+02 0.50 1.441684226e+02 2.454433986e+02 5.452306534e+02 2.685475076e+02 6.340351515e+01 1.046498263e+02 0.52 1.365447521e+02 2.306755224e+02 5.145624547e+02 2.516929370e+02 6.111949524e+01 9.993412739e+01 0.54 1.292873771e+02 2.167326540e+02 4.855490596e+02 2.358297413e+02 5.885674725e+01 9.541140443e+01 0.56 1.223795272e+02 2.035705874e+02 4.581035761e+02 2.209016993e+02 5.662068698e+01 9.107416689e+01 0.58 1.158051746e+02 1.911474099e+02 4.321435803e+02 2.068556905e+02 5.441605836e+01 8.691520489e+01 0.60 1.095490020e+02 1.794233866e+02 4.075908907e+02 1.936415286e+02 5.224699047e+01 8.292757896e+01 0.62 1.035963721e+02 1.683608505e+02 3.843713533e+02 1.812118031e+02 5.011705033e+01 7.910461015e+01 0.64 9.793329796e+01 1.579240984e+02 3.624146380e+02 1.695217293e+02 4.802929175e+01 7.543987046e+01 0.66 9.254641541e+01 1.480792906e+02 3.416540451e+02 1.585290067e+02 4.598630068e+01 7.192717369e+01 0.68 8.742295569e+01 1.387943571e+02 3.220263205e+02 1.481936841e+02 4.399023715e+01 6.856056654e+01 0.70 8.255071991e+01 1.300389078e+02 3.034714818e+02 1.384780329e+02 4.204287399e+01 6.533432007e+01 0.72 7.791805426e+01 1.217841466e+02 2.859326517e+02 1.293464261e+02 4.014563275e+01 6.224292147e+01 0.74 7.351382635e+01 1.140027905e+02 2.693559000e+02 1.207652241e+02 3.829961684e+01 5.928106611e+01 0.76 6.932740265e+01 1.066689926e+02 2.536900942e+02 1.127026669e+02 3.650564207e+01 5.644364987e+01 0.78 6.534862665e+01 9.975826861e+01 2.388867566e+02 1.051287717e+02 3.476426493e+01 5.372576180e+01 0.80 6.156779820e+01 9.324742699e+01 2.248999293e+02 9.801523554e+01 3.307580861e+01 5.112267694e+01 0.82 5.797565359e+01 8.711450307e+01 2.116860456e+02 9.133534437e+01 3.144038697e+01 4.862984955e+01 0.84 5.456334641e+01 8.133869582e+01 1.992038079e+02 8.506388542e+01 2.985792668e+01 4.624290640e+01 0.86 5.132242944e+01 7.590030829e+01 1.874140722e+02 7.917706549e+01 2.832818745e+01 4.395764050e+01 0.88 4.824483708e+01 7.078069067e+01 1.762797373e+02 7.365243297e+01 2.685078077e+01 4.177000490e+01 0.90 4.532286865e+01 6.596218631e+01 1.657656406e+02 6.846880413e+01 2.542518703e+01 3.967610676e+01 0.92 4.254917243e+01 6.142808059e+01 1.558384592e+02 6.360619365e+01 2.405077125e+01 3.767220169e+01 0.94 3.991673023e+01 5.716255211e+01 1.464666148e+02 5.904574843e+01 2.272679747e+01 3.575468825e+01 0.96 3.741884280e+01 5.315062646e+01 1.376201846e+02 5.476968529e+01 2.145244199e+01 3.392010261e+01 0.98 3.504911575e+01 4.937813237e+01 1.292708166e+02 5.076123196e+01 2.022680538e+01 3.216511349e+01 1.00 3.280144610e+01 4.583165990e+01 1.213916481e+02 4.700457111e+01 1.904892351e+01 3.048651720e+01 1.02 3.067000939e+01 4.249852093e+01 1.139572296e+02 4.348478754e+01 1.791777761e+01 2.888123295e+01 1.04 2.864924742e+01 3.936671149e+01 1.069434520e+02 4.018781824e+01 1.683230338e+01 2.734629823e+01 1.06 2.673385637e+01 3.642487608e+01 1.003274773e+02 3.710040494e+01 1.579139931e+01 2.587886444e+01 1.08 2.491877560e+01 3.366227379e+01 9.408767295e+01 3.421004952e+01 1.479393421e+01 2.447619262e+01 1.10 2.319917678e+01 3.106874609e+01 8.820354996e+01 3.150497162e+01 1.383875407e+01 2.313564940e+01 1.12 2.157045360e+01 2.863468631e+01 8.265570337e+01 2.897406859e+01 1.292468820e+01 2.185470302e+01 1.14 2.002821191e+01 2.635101066e+01 7.742575642e+01 2.660687777e+01 1.205055481e+01 2.063091956e+01 1.16 1.856826020e+01 2.420913069e+01 7.249630716e+01 2.439354057e+01 1.121516600e+01 1.946195927e+01 1.18 1.718660058e+01 2.220092718e+01 6.785087791e+01 2.232476870e+01 1.041733230e+01 1.834557307e+01 1.20 1.587942018e+01 2.031872543e+01 6.347386737e+01 2.039181218e+01 9.655866635e+00 1.727959913e+01 1.22 1.464308283e+01 1.855527164e+01 5.935050498e+01 1.858642909e+01 8.929587920e+00 1.626195959e+01 1.24 1.347412117e+01 1.690371066e+01 5.546680778e+01 1.690085697e+01 8.237324266e+00 1.529065744e+01 1.26 1.236922912e+01 1.535756489e+01 5.180953941e+01 1.532778584e+01 7.577915772e+00 1.436377349e+01 1.28 1.132525461e+01 1.391071407e+01 4.836617113e+01 1.386033258e+01 6.950217003e+00 1.347946338e+01 1.30 1.033919273e+01 1.255737642e+01 4.512484500e+01 1.249201690e+01 6.353099162e+00 1.263595485e+01 1.32 9.408179101e+00 1.129209049e+01 4.207433877e+01 1.121673844e+01 5.785451965e+00 1.183154497e+01 1.34 8.529483584e+00 1.010969807e+01 3.920403268e+01 1.002875525e+01 5.246185267e+00 1.106459755e+01 1.36 7.700504237e+00 9.005328057e+00 3.650387793e+01 8.922663441e+00 4.734230450e+00 1.033354059e+01 1.38 6.918761553e+00 7.974381043e+00 3.396436675e+01 7.893377925e+00 4.248541587e+00 9.636863915e+00 1.40 6.181892946e+00 7.012514777e+00 3.157650402e+01 6.936114235e+00 3.788096424e+00 8.973116771e+00 1.42 5.487647480e+00 6.115630398e+00 2.933178039e+01 6.046371388e+00 3.351897169e+00 8.340905623e+00 1.44 4.833880805e+00 5.279859328e+00 2.722214667e+01 5.219915625e+00 2.938971126e+00 7.738891966e+00 1.46 4.218550339e+00 4.501550903e+00 2.523998967e+01 4.452765129e+00 2.548371178e+00 7.165790247e+00 1.48 3.639710637e+00 3.777260607e+00 2.337810920e+01 3.741175554e+00 2.179176139e+00 6.620365852e+00 1.50 3.095508955e+00 3.103738890e+00 2.162969626e+01 3.081626351e+00 1.830490974e+00 6.101433169e+00 1.52 2.584181019e+00 2.477920605e+00 1.998831235e+01 2.470807900e+00 1.501446904e+00 5.607853728e+00 1.54 2.104046959e+00 1.896914930e+00 1.844786984e+01 1.905609318e+00 1.191201383e+00 5.138534406e+00 1.56 1.653507419e+00 1.357995815e+00 1.700261331e+01 1.383106961e+00 8.989379361e-01 4.692425695e+00 1.58 1.231039841e+00 8.585929400e-01 1.564710186e+01 9.005536009e-01 6.238658323e-01 4.268520044e+00 1.60 8.351949008e-01 3.962830951e-01 1.437619219e+01 4.553681579e-01 3.652195210e-01 3.865850253e+00 1.62 4.645930974e-01 -3.121796283e-02 1.318502262e+01 4.512605132e-02 1.222577632e-01 3.483487932e+00 1.64 1.179215030e-01 -4.260632251e-01 1.206899773e+01 -3.324499097e-01 -1.057376567e-01 3.120542018e+00 1.66 -2.060693611e-01 -7.902817581e-01 1.102377374e+01 -6.794981469e-01 -3.194637782e-01 2.776157344e+00 1.68 -5.085684937e-01 -1.125785603e+00 1.004524450e+01 -9.980264096e-01 -5.195989904e-01 2.449513263e+00 1.70 -7.907072555e-01 -1.434376311e+00 9.129528101e+00 -1.289919427e+00 -7.068063564e-01 2.139822326e+00 1.72 -1.053562087e+00 -1.717751119e+00 8.272953948e+00 -1.556946131e+00 -8.817377857e-01 1.846329003e+00 1.74 -1.298157086e+00 -1.977508757e+00 7.472050383e+00 -1.800766438e+00 -1.045038994e+00 1.568308465e+00 1.76 -1.525466484e+00 -2.215154944e+00 6.723532768e+00 -2.022937667e+00 -1.197355076e+00 1.305065393e+00 1.78 -1.736416992e+00 -2.432107569e+00 6.024292039e+00 -2.224920577e+00 -1.339336345e+00 1.055932849e+00 1.80 -1.931890042e+00 -2.629701563e+00 5.371383775e+00 -2.408085048e+00 -1.471643912e+00 8.202711822e-01 1.82 -2.112723920e+00 -2.809193510e+00 4.762017733e+00 -2.573715459e+00 -1.594954395e+00 5.974669758e-01 1.84 -2.279715802e+00 -2.971765991e+00 4.193547973e+00 -2.723015746e+00 -1.709962967e+00 3.869320351e-01 1.86 -2.433623681e+00 -3.118531683e+00 3.663463598e+00 -2.857114177e+00 -1.817384003e+00 1.881024173e-01 1.88 -2.575168220e+00 -3.250537240e+00 3.169380141e+00 -2.977067878e+00 -1.917948593e+00 4.374912808e-04 1.90 -2.705034493e+00 -3.368766952e+00 2.709031740e+00 -3.083867092e+00 -2.012398329e+00 -1.765809598e-01 1.92 -2.823873667e+00 -3.474146213e+00 2.280264116e+00 -3.178439220e+00 -2.101475014e+00 -3.434496043e-01 1.94 -2.932304586e+00 -3.567544805e+00 1.881028433e+00 -3.261652650e+00 -2.185906241e+00 -5.006443975e-01 1.96 -3.030915285e+00 -3.649780003e+00 1.509376123e+00 -3.334320364e+00 -2.266387163e+00 -6.486213782e-01 1.98 -3.120264438e+00 -3.721619525e+00 1.163454654e+00 -3.397203359e+00 -2.343559238e+00 -7.878174407e-01 2.00 -3.200882732e+00 -3.783784324e+00 8.415042956e-01 -3.451013877e+00 -2.417987201e+00 -9.186510746e-01 2.02 -3.273274177e+00 -3.836951238e+00 5.418558578e-01 -3.496418444e+00 -2.490136022e+00 -1.041523074e+00 2.04 -3.337917358e+00 -3.881755503e+00 2.629293157e-01 -3.534040739e+00 -2.560350029e+00 -1.156817221e+00 2.06 -3.395266630e+00 -3.918793137e+00 3.233276515e-03 -3.564464280e+00 -2.628836661e+00 -1.264900944e+00 2.08 -3.445753254e+00 -3.948623199e+00 -2.386348555e-01 -3.588234936e+00 -2.695657328e+00 -1.366125946e+00 2.10 -3.489786485e+00 -3.971769935e+00 -4.639881978e-01 -3.605863293e+00 -2.760727507e+00 -1.460828812e+00 2.12 -3.527754614e+00 -3.988724807e+00 -6.740493580e-01 -3.617826840e+00 -2.823827390e+00 -1.549331588e+00 2.14 -3.560025953e+00 -3.999948415e+00 -8.699493159e-01 -3.624572014e+00 -2.884623214e+00 -1.631942342e+00 2.16 -3.586949788e+00 -4.005872321e+00 -1.052726480e+00 -3.626516112e+00 -2.942697944e+00 -1.708955700e+00 2.18 -3.608857279e+00 -4.006900771e+00 -1.223326179e+00 -3.624049053e+00 -2.997588483e+00 -1.780653359e+00 2.20 -3.626062331e+00 -4.003412323e+00 -1.382600909e+00 -3.617535035e+00 -3.048825539e+00 -1.847304581e+00 2.22 -3.638862414e+00 -3.995761388e+00 -1.531311582e+00 -3.607314071e+00 -3.095971739e+00 -1.909166669e+00 2.24 -3.647539357e+00 -3.984279678e+00 -1.670130018e+00 -3.593703427e+00 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