# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2022--Ko-W-S-Yoon-E-Y-Jeon-J-B-Lee-Y--Au-Ti # implementation = 2022--Ko-W-S--Au-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 2026-08-31 r Au Ti Ti Ti Au Au 0.02 1.687627320e+03 2.912821136e+02 1.254972741e+04 0.04 1.611039696e+03 2.784420598e+02 1.177987510e+04 0.06 1.537420204e+03 2.663218718e+02 1.105576840e+04 0.08 1.466697087e+03 2.548559312e+02 1.037476860e+04 0.10 1.398794933e+03 2.439872802e+02 9.734384791e+03 0.12 1.333635693e+03 2.336663279e+02 9.132265798e+03 0.14 1.271139533e+03 2.238497527e+02 8.566192616e+03 0.16 1.211225546e+03 2.144995729e+02 8.034071178e+03 0.18 1.153812338e+03 2.055823586e+02 7.533925541e+03 0.20 1.098818513e+03 1.970685651e+02 7.063891415e+03 0.22 1.046163085e+03 1.889319668e+02 6.622210044e+03 0.24 9.957658022e+02 1.811491786e+02 6.207222412e+03 0.26 9.475474251e+02 1.736992508e+02 5.817363751e+03 0.28 9.014299465e+02 1.665633250e+02 5.451158347e+03 0.30 8.573367719e+02 1.597243434e+02 5.107214624e+03 0.32 8.151928633e+02 1.531668023e+02 4.784220484e+03 0.34 7.749248530e+02 1.468765431e+02 4.480938906e+03 0.36 7.364611318e+02 1.408405748e+02 4.196203776e+03 0.38 6.997319149e+02 1.350469244e+02 3.928915942e+03 0.40 6.646692904e+02 1.294845087e+02 3.678039480e+03 0.42 6.312072517e+02 1.241430264e+02 3.442598170e+03 0.44 5.992817170e+02 1.190128654e+02 3.221672148e+03 0.46 5.688305375e+02 1.140850251e+02 3.014394756e+03 0.48 5.397934968e+02 1.093510487e+02 2.819949550e+03 0.50 5.121123016e+02 1.048029666e+02 2.637567479e+03 0.52 4.857305660e+02 1.004332475e+02 2.466524212e+03 0.54 4.605937910e+02 9.623475584e+01 2.306137616e+03 0.56 4.366493379e+02 9.220071655e+01 2.155765369e+03 0.58 4.138463989e+02 8.832468341e+01 2.014802704e+03 0.60 3.921359640e+02 8.460051225e+01 1.882680281e+03 0.62 3.714707856e+02 8.102233759e+01 1.758862167e+03 0.64 3.518053405e+02 7.758455223e+01 1.642843938e+03 0.66 3.330957905e+02 7.428178934e+01 1.534150881e+03 0.68 3.152999415e+02 7.110890679e+01 1.432336291e+03 0.70 2.983772020e+02 6.806097318e+01 1.336979873e+03 0.72 2.822885403e+02 6.513325551e+01 1.247686221e+03 0.74 2.669964415e+02 6.232120810e+01 1.164083392e+03 0.76 2.524648645e+02 5.962046265e+01 1.085821554e+03 0.78 2.386591983e+02 5.702681925e+01 1.012571707e+03 0.80 2.255462191e+02 5.453623819e+01 9.440244831e+02 0.82 2.130940469e+02 5.214483252e+01 8.798890094e+02 0.84 2.012721033e+02 4.984886116e+01 8.198918330e+02 0.86 1.900510685e+02 4.764472253e+01 7.637759105e+02 0.88 1.794028407e+02 4.552894871e+01 7.112996520e+02 0.90 1.693004938e+02 4.349819992e+01 6.622360205e+02 0.92 1.597182381e+02 4.154925935e+01 6.163716808e+02 0.94 1.506313798e+02 3.967902837e+01 5.735061980e+02 0.96 1.420162827e+02 3.788452193e+01 5.334512806e+02 0.98 1.338503299e+02 3.616286424e+01 4.960300676e+02 1.00 1.261118865e+02 3.451128469e+01 4.610764550e+02 1.02 1.187802636e+02 3.292711393e+01 4.284344620e+02 1.04 1.118356826e+02 3.140778013e+01 3.979576327e+02 1.06 1.052592410e+02 2.995080547e+01 3.695084724e+02 1.08 9.903287856e+01 2.855380268e+01 3.429579163e+02 1.10 9.313934469e+01 2.721447182e+01 3.181848283e+02 1.12 8.756216692e+01 2.593059710e+01 2.950755298e+02 1.14 8.228562004e+01 2.470004391e+01 2.735233541e+02 1.16 7.729469621e+01 2.352075592e+01 2.534282282e+02 1.18 7.257507612e+01 2.239075223e+01 2.346962778e+02 1.20 6.811310093e+01 2.130812480e+01 2.172394556e+02 1.22 6.389574520e+01 2.027103574e+01 2.009751910e+02 1.24 5.991059070e+01 1.927771490e+01 1.858260608e+02 1.26 5.614580106e+01 1.832645743e+01 1.717194781e+02 1.28 5.259009732e+01 1.741562148e+01 1.585874006e+02 1.30 4.923273433e+01 1.654362592e+01 1.463660553e+02 1.32 4.606347795e+01 1.570894824e+01 1.349956791e+02 1.34 4.307258313e+01 1.491012241e+01 1.244202755e+02 1.36 4.025077268e+01 1.414573688e+01 1.145873848e+02 1.38 3.758921697e+01 1.341443268e+01 1.054478685e+02 1.40 3.507951421e+01 1.271490148e+01 9.695570612e+01 1.42 3.271367164e+01 1.204588382e+01 8.906780413e+01 1.44 3.048408731e+01 1.140616733e+01 8.174381618e+01 1.46 2.838353265e+01 1.079458510e+01 7.494597414e+01 1.48 2.640513566e+01 1.021001397e+01 6.863892912e+01 1.50 2.454236478e+01 9.651373024e+00 6.278960200e+01 1.52 2.278901345e+01 9.117622031e+00 5.736704294e+01 1.54 2.113918518e+01 8.607759997e+00 5.234229924e+01 1.56 1.958727935e+01 8.120823743e+00 4.768829123e+01 1.58 1.812797750e+01 7.655886540e+00 4.337969551e+01 1.60 1.675623021e+01 7.212056790e+00 3.939283533e+01 1.62 1.546724454e+01 6.788476752e+00 3.570557755e+01 1.64 1.425647201e+01 6.384321315e+00 3.229723585e+01 1.66 1.311959701e+01 5.998796813e+00 2.914847975e+01 1.68 1.205252582e+01 5.631139876e+00 2.624124928e+01 1.70 1.105137598e+01 5.280616332e+00 2.355867471e+01 1.72 1.011246620e+01 4.946520140e+00 2.108500127e+01 1.74 9.232306678e+00 4.628172358e+00 1.880551843e+01 1.76 8.407589863e+00 4.324920156e+00 1.670649352e+01 1.78 7.635181579e+00 4.036135858e+00 1.477510943e+01 1.80 6.912112584e+00 3.761216016e+00 1.299940611e+01 1.82 6.235570494e+00 3.499580526e+00 1.136822576e+01 1.84 5.602892057e+00 3.250671761e+00 9.871161259e+00 1.86 5.011555792e+00 3.013953748e+00 8.498507953e+00 1.88 4.459174947e+00 2.788911367e+00 7.241218299e+00 1.90 3.943490791e+00 2.575049581e+00 6.090859398e+00 1.92 3.462366202e+00 2.371892692e+00 5.039573152e+00 1.94 3.013779559e+00 2.178983623e+00 4.080038905e+00 1.96 2.595818911e+00 1.995883231e+00 3.205438429e+00 1.98 2.206676425e+00 1.822169635e+00 2.409423098e+00 2.00 1.844643085e+00 1.657437575e+00 1.686083129e+00 2.02 1.508103644e+00 1.501297796e+00 1.029918754e+00 2.04 1.195531819e+00 1.353376444e+00 4.358132179e-01 2.06 9.054857099e-01 1.213314494e+00 -1.009925219e-01 2.08 6.366034353e-01 1.080767196e+00 -5.849234873e-01 2.10 3.875989821e-01 9.554035350e-01 -1.020092869e+00 2.12 1.572582533e-01 8.369057173e-01 -1.410322801e+00 2.14 -5.556469377e-02 7.249686734e-01 -1.759163810e+00 2.16 -2.519512250e-01 6.192995780e-01 -2.069913019e+00 2.18 -4.329215327e-01 5.196173872e-01 -2.345631182e+00 2.20 -5.994378722e-01 4.256523935e-01 -2.589158628e+00 2.22 -7.524076384e-01 3.371457966e-01 -2.803130170e+00 2.24 -8.926862902e-01 2.538492890e-01 -2.989989058e+00 2.26 -1.021080129e+00 1.755246578e-01 -3.152000021e+00 2.28 -1.138348942e+00 1.019434003e-01 -3.291261464e+00 2.30 -1.245208505e+00 3.288635357e-02 -3.409716874e+00 2.32 -1.342332968e+00 -3.185666204e-02 -3.509165477e+00 2.34 -1.430357116e+00 -9.248718686e-02 -3.591272196e+00 2.36 -1.509878516e+00 -1.491984529e-01 -3.657576963e+00 2.38 -1.581459550e+00 -2.021757030e-01 -3.709503405e+00 2.40 -1.645629354e+00 -2.515964981e-01 -3.748366968e+00 2.42 -1.702885648e+00 -2.976310135e-01 -3.775382500e+00 2.44 -1.753696474e+00 -3.404423236e-01 -3.791671323e+00 2.46 -1.798501848e+00 -3.801866771e-01 -3.798267846e+00 2.48 -1.837715321e+00 -4.170137614e-01 -3.796125729e+00 2.50 -1.871725460e+00 -4.510669575e-01 -3.786123631e+00 2.52 -1.900897254e+00 -4.824835850e-01 -3.769070581e+00 2.54 -1.925573441e+00 -5.113951390e-01 -3.745710978e+00 2.56 -1.946075773e+00 -5.379275174e-01 -3.716729258e+00 2.58 -1.962706200e+00 -5.622012400e-01 -3.682754242e+00 2.60 -1.975748010e+00 -5.843316595e-01 -3.644363190e+00 2.62 -1.985466888e+00 -6.044291648e-01 -3.602085574e+00 2.64 -1.992111936e+00 -6.225993766e-01 -3.556406598e+00 2.66 -1.995916624e+00 -6.389433353e-01 -3.507770469e+00 2.68 -1.997099698e+00 -6.535576827e-01 -3.456583451e+00 2.70 -1.995866037e+00 -6.665348364e-01 -3.403216699e+00 2.72 -1.992407461e+00 -6.779631573e-01 -3.348008900e+00 2.74 -1.986903496e+00 -6.879271120e-01 -3.291268732e+00 2.76 -1.979522098e+00 -6.965074276e-01 -3.233277140e+00 2.78 -1.970420337e+00 -7.037812419e-01 -3.174289472e+00 2.80 -1.959745043e+00 -7.098222472e-01 -3.114537438e+00 2.82 -1.947633412e+00 -7.147008292e-01 -3.054230956e+00 2.84 -1.934213587e+00 -7.184842000e-01 -2.993559847e+00 2.86 -1.919605196e+00 -7.212365268e-01 -2.932695417e+00 2.88 -1.903919871e+00 -7.230190551e-01 -2.871791930e+00 2.90 -1.887261725e+00 -7.238902275e-01 -2.810987961e+00 2.92 -1.869727815e+00 -7.239057981e-01 -2.750407667e+00 2.94 -1.851408569e+00 -7.231189424e-01 -2.690161952e+00 2.96 -1.832388193e+00 -7.215803627e-01 -2.630349557e+00 2.98 -1.812745055e+00 -7.193383901e-01 -2.571058059e+00 3.00 -1.792552043e+00 -7.164390820e-01 -2.512364811e+00 3.02 -1.771876906e+00 -7.129263162e-01 -2.454337796e+00 3.04 -1.750782579e+00 -7.088418815e-01 -2.397036428e+00 3.06 -1.729327476e+00 -7.042255640e-01 -2.340512290e+00 3.08 -1.707565782e+00 -6.991152313e-01 -2.284809815e+00 3.10 -1.685547715e+00 -6.935469125e-01 -2.229966914e+00 3.12 -1.663319781e+00 -6.875548755e-01 -2.176015563e+00 3.14 -1.640925008e+00 -6.811717010e-01 -2.122982335e+00 3.16 -1.618403174e+00 -6.744283540e-01 -2.070888899e+00 3.18 -1.595791008e+00 -6.673542525e-01 -2.019752474e+00 3.20 -1.573122397e+00 -6.599773330e-01 -1.969586252e+00 3.22 -1.550428563e+00 -6.523241139e-01 -1.920399787e+00 3.24 -1.527738241e+00 -6.444197563e-01 -1.872199348e+00 3.26 -1.505077841e+00 -6.362881228e-01 -1.824988250e+00 3.28 -1.482471604e+00 -6.279518327e-01 -1.778767155e+00 3.30 -1.459941744e+00 -6.194323170e-01 -1.733534349e+00 3.32 -1.437508583e+00 -6.107498692e-01 -1.689285997e+00 3.34 -1.415190681e+00 -6.019236957e-01 -1.646016373e+00 3.36 -1.393004953e+00 -5.929719629e-01 -1.603718080e+00 3.38 -1.370966779e+00 -5.839118438e-01 -1.562382239e+00 3.40 -1.349090114e+00 -5.747595613e-01 -1.521998670e+00 3.42 -1.327387584e+00 -5.655304307e-01 -1.482556057e+00 3.44 -1.305870575e+00 -5.562389003e-01 -1.444042095e+00 3.46 -1.284549325e+00 -5.468985904e-01 -1.406443629e+00 3.48 -1.263433002e+00 -5.375223303e-01 -1.369746773e+00 3.50 -1.242529778e+00 -5.281221946e-01 -1.333937024e+00 3.52 -1.221846906e+00 -5.187095369e-01 -1.298999370e+00 3.54 -1.201390778e+00 -5.092950237e-01 -1.264918372e+00 3.56 -1.181166996e+00 -4.998886651e-01 -1.231678257e+00 3.58 -1.161180423e+00 -4.904998460e-01 -1.199262989e+00 3.60 -1.141435241e+00 -4.811373545e-01 -1.167656340e+00 3.62 -1.121935003e+00 -4.718094102e-01 -1.136841949e+00 3.64 -1.102682676e+00 -4.625236908e-01 -1.106803378e+00 3.66 -1.083680691e+00 -4.532873579e-01 -1.077524164e+00 3.68 -1.064930978e+00 -4.441070814e-01 -1.048987857e+00 3.70 -1.046435011e+00 -4.349890632e-01 -1.021178067e+00 3.72 -1.028193841e+00 -4.259390598e-01 -9.940784939e-01 3.74 -1.010208130e+00 -4.169624038e-01 -9.676729596e-01 3.76 -9.924781816e-01 -4.080640246e-01 -9.419454353e-01 3.78 -9.750039720e-01 -3.992484686e-01 -9.168800655e-01 3.80 -9.577851766e-01 -3.905199177e-01 -8.924611882e-01 3.82 -9.408211952e-01 -3.818822080e-01 -8.686733535e-01 3.84 -9.241111760e-01 -3.733388469e-01 -8.455013381e-01 3.86 -9.076540372e-01 -3.648930300e-01 -8.229301594e-01 3.88 -8.914484882e-01 -3.565476569e-01 -8.009450853e-01 3.90 -8.754930478e-01 -3.483053465e-01 -7.795316444e-01 3.92 -8.597860628e-01 -3.401684518e-01 -7.586756326e-01 3.94 -8.443257238e-01 -3.321390738e-01 -7.383631189e-01 3.96 -8.291100808e-01 -3.242190748e-01 -7.185804503e-01 3.98 -8.141370573e-01 -3.164100913e-01 -6.993142546e-01 4.00 -7.994044635e-01 -3.087135462e-01 -6.805514424e-01 4.02 -7.849100083e-01 -3.011306605e-01 -6.622792082e-01 4.04 -7.706513108e-01 -2.936624645e-01 -6.444850305e-01 4.06 -7.566259109e-01 -2.863098084e-01 -6.271566713e-01 4.08 -7.428312786e-01 -2.790733727e-01 -6.102821744e-01 4.10 -7.292648232e-01 -2.719536777e-01 -5.938498637e-01 4.12 -7.159239013e-01 -2.649510930e-01 -5.778483405e-01 4.14 -7.028058248e-01 -2.580658462e-01 -5.622664804e-01 4.16 -6.899078677e-01 -2.512980316e-01 -5.470934302e-01 4.18 -6.772272727e-01 -2.446476183e-01 -5.323186037e-01 4.20 -6.647612569e-01 -2.381144576e-01 -5.179316779e-01 4.22 -6.525070178e-01 -2.316982907e-01 -5.039225885e-01 4.24 -6.404617376e-01 -2.253987556e-01 -4.902815254e-01 4.26 -6.286225889e-01 -2.192153937e-01 -4.769989281e-01 4.28 -6.169867376e-01 -2.131476565e-01 -4.640654803e-01 4.30 -6.055513481e-01 -2.071949112e-01 -4.514721056e-01 4.32 -5.943135860e-01 -2.013564470e-01 -4.392099620e-01 4.34 -5.832706216e-01 -1.956314801e-01 -4.272704369e-01 4.36 -5.724196329e-01 -1.900191595e-01 -4.156451417e-01 4.38 -5.617578084e-01 -1.845185716e-01 -4.043259069e-01 4.40 -5.512823492e-01 -1.791287449e-01 -3.933047771e-01 4.42 -5.397031717e-01 -1.732927842e-01 -3.815824213e-01 4.44 -5.107464524e-01 -1.601514982e-01 -3.567644577e-01 4.46 -4.227549936e-01 -1.239528431e-01 -2.884166665e-01 4.48 -2.263468608e-01 -5.530301355e-02 -1.466447198e-01 4.50 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.54 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.56 0.000000000e+00 0.000000000e+00 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