# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2022--Xu-Y-Wang-G-Qian-P-Su-Y--Ni-Pd # implementation = 2022--Xu-Y--Ni-Pd--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 Ni Ni Ni Pd Pd Pd 0.02 9.781898468e+02 1.000356303e+03 1.022109384e+03 0.04 9.495772309e+02 9.742245014e+02 9.980679781e+02 0.06 9.215345544e+02 9.485661527e+02 9.744260564e+02 0.08 8.940560689e+02 9.233769168e+02 9.511802647e+02 0.10 8.671360304e+02 8.986524536e+02 9.283272434e+02 0.12 8.407686901e+02 8.743884189e+02 9.058636362e+02 0.14 8.149483109e+02 8.505804834e+02 8.837860861e+02 0.16 7.896691441e+02 8.272243040e+02 8.620912348e+02 0.18 7.649254457e+02 8.043155321e+02 8.407757302e+02 0.20 7.407114736e+02 7.818498370e+02 8.198362167e+02 0.22 7.170214877e+02 7.598228796e+02 7.992693254e+02 0.24 6.938497431e+02 7.382303173e+02 7.790717122e+02 0.26 6.711905022e+02 7.170678136e+02 7.592400164e+02 0.28 6.490380145e+02 6.963310255e+02 7.397708794e+02 0.30 6.273865379e+02 6.760156211e+02 7.206609456e+02 0.32 6.062303325e+02 6.561172501e+02 7.019068558e+02 0.34 5.855636495e+02 6.366315809e+02 6.835052596e+02 0.36 5.653807464e+02 6.175542709e+02 6.654527951e+02 0.38 5.456758744e+02 5.988809822e+02 6.477461039e+02 0.40 5.264432893e+02 5.806073722e+02 6.303818352e+02 0.42 5.076772416e+02 5.627291024e+02 6.133566248e+02 0.44 4.893719827e+02 5.452418307e+02 5.966671229e+02 0.46 4.715217609e+02 5.281412194e+02 5.803099698e+02 0.48 4.541208307e+02 5.111510087e+02 5.632851065e+02 0.50 4.371634369e+02 4.944755588e+02 5.461961597e+02 0.52 4.206438265e+02 4.781854552e+02 5.293166923e+02 0.54 4.045562475e+02 4.622761821e+02 5.126637969e+02 0.56 3.888949449e+02 4.467432185e+02 4.962527845e+02 0.58 3.736541644e+02 4.315820242e+02 4.800973125e+02 0.60 3.588281479e+02 4.167880494e+02 4.642094673e+02 0.62 3.444111377e+02 4.023567348e+02 4.485998734e+02 0.64 3.303973782e+02 3.882835123e+02 4.332777808e+02 0.66 3.166062835e+02 3.744099525e+02 4.182511565e+02 0.68 3.023762858e+02 3.600385058e+02 4.035267711e+02 0.70 2.885836628e+02 3.458853625e+02 3.891102760e+02 0.72 2.752215507e+02 3.319787738e+02 3.750062787e+02 0.74 2.622829576e+02 3.183428319e+02 3.612184221e+02 0.76 2.497607744e+02 3.049978396e+02 3.477494474e+02 0.78 2.376478029e+02 2.919606533e+02 3.346012658e+02 0.80 2.259367695e+02 2.792450022e+02 3.217750154e+02 0.82 2.146203388e+02 2.668617912e+02 3.092711255e+02 0.84 2.036911287e+02 2.548193740e+02 2.970893677e+02 0.86 1.931417249e+02 2.431238212e+02 2.852289137e+02 0.88 1.829646901e+02 2.317791516e+02 2.736883829e+02 0.90 1.731525791e+02 2.207875593e+02 2.624658914e+02 0.92 1.636979428e+02 2.101496202e+02 2.515590950e+02 0.94 1.545933423e+02 1.998644766e+02 2.409652324e+02 0.96 1.458313510e+02 1.899300212e+02 2.306811652e+02 0.98 1.374045687e+02 1.803430482e+02 2.207034154e+02 1.00 1.293056205e+02 1.710994070e+02 2.110281994e+02 1.02 1.215271697e+02 1.621941351e+02 2.016514595e+02 1.04 1.140619154e+02 1.536215778e+02 1.925688969e+02 1.06 1.069025965e+02 1.453755044e+02 1.837760098e+02 1.08 1.000427676e+02 1.374492570e+02 1.752680930e+02 1.10 9.348050701e+01 1.298362242e+02 1.670402957e+02 1.12 8.721820650e+01 1.225300934e+02 1.590876198e+02 1.14 8.125777959e+01 1.155247065e+02 1.514049608e+02 1.16 7.559513579e+01 1.088137813e+02 1.439871118e+02 1.18 7.021812654e+01 1.023905899e+02 1.368287872e+02 1.20 6.511086618e+01 9.624761916e+01 1.299246431e+02 1.22 6.026179617e+01 9.037647147e+01 1.232692963e+02 1.24 5.566201709e+01 8.476805627e+01 1.168573256e+02 1.26 5.130348025e+01 7.941304253e+01 1.106832968e+02 1.28 4.718068391e+01 7.430316645e+01 1.047417697e+02 1.30 4.329139647e+01 6.943197538e+01 9.902731137e+01 1.32 3.963357287e+01 6.478451746e+01 9.353450462e+01 1.34 3.620088334e+01 6.034972477e+01 8.825794984e+01 1.36 3.298215821e+01 5.612379085e+01 8.319229186e+01 1.38 2.996502423e+01 5.210526726e+01 7.833223122e+01 1.40 2.714179304e+01 4.829169479e+01 7.367421299e+01 1.42 2.450808122e+01 4.467651317e+01 6.921332000e+01 1.44 2.205831559e+01 4.125124148e+01 6.493922348e+01 1.46 1.978430706e+01 3.800739368e+01 6.084228008e+01 1.48 1.767573931e+01 3.493750744e+01 5.691785949e+01 1.50 1.572218354e+01 3.204042996e+01 5.316313532e+01 1.52 1.391593107e+01 2.931796619e+01 4.957611844e+01 1.54 1.225271427e+01 2.676281984e+01 4.615541038e+01 1.56 1.073083544e+01 2.436192754e+01 4.289875655e+01 1.58 9.349715744e+00 2.210667932e+01 3.980195649e+01 1.60 8.106142309e+00 1.999117235e+01 3.685924268e+01 1.62 6.990740702e+00 1.800928333e+01 3.406437321e+01 1.64 5.989045749e+00 1.615538535e+01 3.141146862e+01 1.66 5.086906757e+00 1.442597314e+01 2.889466231e+01 1.68 4.275401824e+00 1.281885442e+01 2.650856217e+01 1.70 3.548439321e+00 1.132958545e+01 2.425003403e+01 1.72 2.900372982e+00 9.951243395e+00 2.211945345e+01 1.74 2.325868270e+00 8.677168261e+00 2.011854760e+01 1.76 1.819804318e+00 7.502484877e+00 1.824582142e+01 1.78 1.377152064e+00 6.423213489e+00 1.649494359e+01 1.80 9.928720580e-01 5.435663729e+00 1.485721387e+01 1.82 6.618694897e-01 4.536364736e+00 1.332503004e+01 1.84 3.790141195e-01 3.721908988e+00 1.189347727e+01 1.86 1.392023731e-01 2.988687089e+00 1.055826953e+01 1.88 -6.257728146e-02 2.332613127e+00 9.315017962e+00 1.90 -2.312029335e-01 1.749009130e+00 8.159292992e+00 1.92 -3.714100937e-01 1.232742829e+00 7.086920775e+00 1.94 -4.878053430e-01 7.785603850e-01 6.094540169e+00 1.96 -5.848917406e-01 3.815012767e-01 5.180022875e+00 1.98 -6.670953198e-01 3.726765029e-02 4.342020135e+00 2.00 -7.387690940e-01 -2.579959658e-01 3.578631638e+00 2.02 -8.028395979e-01 -5.085921757e-01 2.886484521e+00 2.04 -8.599291141e-01 -7.204581348e-01 2.261025825e+00 2.06 -9.104568862e-01 -8.991928331e-01 1.697399191e+00 2.08 -9.548465944e-01 -1.049523807e+00 1.191187507e+00 2.10 -9.935184550e-01 -1.175436973e+00 7.387754939e-01 2.12 -1.026883057e+00 -1.280291167e+00 3.368844249e-01 2.14 -1.055336677e+00 -1.366920817e+00 -1.775123897e-02 2.16 -1.079257562e+00 -1.437727032e+00 -3.284027998e-01 2.18 -1.099003006e+00 -1.494757135e+00 -5.983548364e-01 2.20 -1.114908272e+00 -1.539772044e+00 -8.309097100e-01 2.22 -1.127289481e+00 -1.574300181e+00 -1.029391471e+00 2.24 -1.136445079e+00 -1.599678582e+00 -1.197144669e+00 2.26 -1.142655930e+00 -1.617082441e+00 -1.337527959e+00 2.28 -1.146185545e+00 -1.627545607e+00 -1.453900029e+00 2.30 -1.147280561e+00 -1.631975015e+00 -1.549593075e+00 2.32 -1.146171304e+00 -1.631161702e+00 -1.627871476e+00 2.34 -1.143072484e+00 -1.625789815e+00 -1.691872304e+00 2.36 -1.138183903e+00 -1.616486099e+00 -1.744265337e+00 2.38 -1.131691288e+00 -1.603916008e+00 -1.786508745e+00 2.40 -1.123767010e+00 -1.588683918e+00 -1.819356469e+00 2.42 -1.114570916e+00 -1.571306768e+00 -1.843112798e+00 2.44 -1.104251088e+00 -1.552211126e+00 -1.857857917e+00 2.46 -1.092944584e+00 -1.531737093e+00 -1.863732806e+00 2.48 -1.080778178e+00 -1.510157219e+00 -1.861174828e+00 2.50 -1.067869020e+00 -1.487698200e+00 -1.851010361e+00 2.52 -1.054325275e+00 -1.464555509e+00 -1.834391333e+00 2.54 -1.040246762e+00 -1.440897684e+00 -1.812636521e+00 2.56 -1.025725441e+00 -1.416869753e+00 -1.787054094e+00 2.58 -1.010845992e+00 -1.392596238e+00 -1.758781002e+00 2.60 -9.956862271e-01 -1.368183716e+00 -1.728631887e+00 2.62 -9.803175130e-01 -1.343723152e+00 -1.697035863e+00 2.64 -9.648051554e-01 -1.319291828e+00 -1.664269946e+00 2.66 -9.492087058e-01 -1.294955099e+00 -1.630572777e+00 2.68 -9.335822488e-01 -1.270767938e+00 -1.596151219e+00 2.70 -9.179746024e-01 -1.246776187e+00 -1.561184354e+00 2.72 -9.024295638e-01 -1.223017818e+00 -1.525827162e+00 2.74 -8.869859853e-01 -1.199524023e+00 -1.490213563e+00 2.76 -8.716779063e-01 -1.176320317e+00 -1.454459111e+00 2.78 -8.565346049e-01 -1.153427365e+00 -1.418663491e+00 2.80 -8.415806265e-01 -1.130861671e+00 -1.382912486e+00 2.82 -8.268358355e-01 -1.108636193e+00 -1.347279953e+00 2.84 -8.123164602e-01 -1.086760841e+00 -1.311829500e+00 2.86 -7.980363333e-01 -1.065242956e+00 -1.276615932e+00 2.88 -7.840070179e-01 -1.044076080e+00 -1.241686703e+00 2.90 -7.702388274e-01 -1.023235988e+00 -1.207083193e+00 2.92 -7.567380142e-01 -1.002701356e+00 -1.172841938e+00 2.94 -7.435041878e-01 -9.824550880e-01 -1.138995817e+00 2.96 -7.305297635e-01 -9.624836754e-01 -1.105575229e+00 2.98 -7.178079368e-01 -9.427766414e-01 -1.072609306e+00 3.00 -7.053320476e-01 -9.233261304e-01 -1.040126639e+00 3.02 -6.930956991e-01 -9.041264540e-01 -1.008160904e+00 3.04 -6.810927104e-01 -8.851737468e-01 -9.767571590e-01 3.06 -6.693171323e-01 -8.664656814e-01 -9.459599636e-01 3.08 -6.577632290e-01 -8.480012195e-01 -9.158045736e-01 3.10 -6.464254631e-01 -8.297803604e-01 -8.863188569e-01 3.12 -6.352984969e-01 -8.118039971e-01 -8.575241332e-01 3.14 -6.243771768e-01 -7.940737732e-01 -8.294360961e-01 3.16 -6.136565313e-01 -7.765916560e-01 -8.020654677e-01 3.18 -6.031317516e-01 -7.593612979e-01 -7.754186872e-01 3.20 -5.927982011e-01 -7.423869763e-01 -7.494985559e-01 3.22 -5.826513783e-01 -7.256739166e-01 -7.243046421e-01 3.24 -5.726869422e-01 -7.092268456e-01 -6.998338233e-01 3.26 -5.629006858e-01 -6.930499279e-01 -6.760806533e-01 3.28 -5.532885339e-01 -6.771468648e-01 -6.530376865e-01 3.30 -5.438465349e-01 -6.615208681e-01 -6.306958562e-01 3.32 -5.345708549e-01 -6.461746405e-01 -6.090446734e-01 3.34 -5.254577799e-01 -6.311103884e-01 -5.880724907e-01 3.36 -5.165036879e-01 -6.163298215e-01 -5.677667524e-01 3.38 -5.077050722e-01 -6.018341631e-01 -5.481140948e-01 3.40 -4.990585153e-01 -5.876241659e-01 -5.291005765e-01 3.42 -4.905606960e-01 -5.737001297e-01 -5.107117928e-01 3.44 -4.822083766e-01 -5.600619071e-01 -4.929329715e-01 3.46 -4.739984058e-01 -5.467089410e-01 -4.757491341e-01 3.48 -4.659277036e-01 -5.336402608e-01 -4.591451225e-01 3.50 -4.579932762e-01 -5.208545287e-01 -4.431057137e-01 3.52 -4.501921948e-01 -5.083500481e-01 -4.276157042e-01 3.54 -4.425216006e-01 -4.961247810e-01 -4.126599121e-01 3.56 -4.349787016e-01 -4.841763803e-01 -3.982232738e-01 3.58 -4.275607673e-01 -4.725022079e-01 -3.842908728e-01 3.60 -4.202651288e-01 -4.610993515e-01 -3.708479616e-01 3.62 -4.130891759e-01 -4.499646545e-01 -3.578800112e-01 3.64 -4.060303541e-01 -4.390947246e-01 -3.453727081e-01 3.66 -3.990861598e-01 -4.284859657e-01 -3.333120128e-01 3.68 -3.922541472e-01 -4.181345916e-01 -3.216841390e-01 3.70 -3.855319124e-01 -4.080366375e-01 -3.104755790e-01 3.72 -3.789171094e-01 -3.981879940e-01 -2.996731218e-01 3.74 -3.724074322e-01 -3.885844101e-01 -2.892638557e-01 3.76 -3.660006243e-01 -3.792215138e-01 -2.792351608e-01 3.78 -3.596944724e-01 -3.700948283e-01 -2.695747319e-01 3.80 -3.534868091e-01 -3.611997880e-01 -2.602705599e-01 3.82 -3.473755028e-01 -3.525317465e-01 -2.513109543e-01 3.84 -3.413584699e-01 -3.440859981e-01 -2.426845207e-01 3.86 -3.354336640e-01 -3.358577791e-01 -2.343801607e-01 3.88 -3.295990789e-01 -3.278422944e-01 -2.263870976e-01 3.90 -3.238527488e-01 -3.200347137e-01 -2.186948287e-01 3.92 -3.181927446e-01 -3.124301883e-01 -2.112931489e-01 3.94 -3.126171724e-01 -3.050238620e-01 -2.041721509e-01 3.96 -3.071241774e-01 -2.978108740e-01 -1.973221921e-01 3.98 -3.017119422e-01 -2.907863759e-01 -1.907339173e-01 4.00 -2.963786825e-01 -2.839455320e-01 -1.843982400e-01 4.02 -2.911226493e-01 -2.772835268e-01 -1.783063299e-01 4.04 -2.859421317e-01 -2.707955808e-01 -1.724496281e-01 4.06 -2.808354441e-01 -2.644769394e-01 -1.668198190e-01 4.08 -2.758009422e-01 -2.583228926e-01 -1.614088307e-01 4.10 -2.708370126e-01 -2.523287784e-01 -1.562088414e-01 4.12 -2.659420744e-01 -2.464899812e-01 -1.512122536e-01 4.14 -2.611145770e-01 -2.408019397e-01 -1.464117025e-01 4.16 -2.563530047e-01 -2.352601531e-01 -1.418000442e-01 4.18 -2.516558676e-01 -2.298601767e-01 -1.373703473e-01 4.20 -2.470217121e-01 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