# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2011--Shim-J-H-Lee-Y-S-Fleury-E-et-al--V-H # implementation = 2011--Shim-J-H--V-H--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 H H H V V V 0.02 1.587728082e+02 4.550952937e+02 1.510171673e+02 0.04 1.403528594e+02 4.223284814e+02 1.431919595e+02 0.06 1.238255355e+02 3.916343508e+02 1.357122021e+02 0.08 1.090087893e+02 3.629138104e+02 1.285658731e+02 0.10 9.573737275e+01 3.360677370e+02 1.217408531e+02 0.12 8.386132877e+01 3.109978785e+02 1.152250565e+02 0.14 7.324461823e+01 2.876076012e+02 1.090065299e+02 0.16 6.376386650e+01 2.658024917e+02 1.030735260e+02 0.18 5.530722026e+01 2.454908328e+02 9.741455764e+01 0.20 4.777330645e+01 2.265839723e+02 9.201843563e+01 0.22 4.107028109e+01 2.089965937e+02 8.687429549e+01 0.24 3.511496500e+01 1.926469098e+02 8.197161421e+01 0.26 2.983205320e+01 1.774567842e+02 7.730021991e+01 0.28 2.515339746e+01 1.633517989e+02 7.285029603e+01 0.30 2.101735007e+01 1.502612698e+02 6.861238123e+01 0.32 1.736816823e+01 1.381182269e+02 6.457736621e+01 0.34 1.415547015e+01 1.268593588e+02 6.073648807e+01 0.36 1.133374068e+01 1.164249342e+02 5.708132306e+01 0.38 8.861880971e+00 1.067587016e+02 5.360377810e+01 0.40 6.702798449e+00 9.780777390e+01 5.029608142e+01 0.42 4.823034209e+00 8.952250237e+01 4.715077276e+01 0.44 3.192423260e+00 8.185634099e+01 4.416069316e+01 0.46 1.783786441e+00 7.476570747e+01 4.131897467e+01 0.48 5.726492402e-01 6.820983958e+01 3.861903011e+01 0.50 -4.630128436e-01 6.215065243e+01 3.605454279e+01 0.52 -1.343006647e+00 5.655259494e+01 3.361945653e+01 0.54 -2.085131745e+00 5.138250970e+01 3.130796578e+01 0.56 -2.705372130e+00 4.660949496e+01 2.911450607e+01 0.58 -3.218069981e+00 4.220477122e+01 2.703374468e+01 0.60 -3.636083570e+00 3.814155204e+01 2.506057161e+01 0.62 -3.970930642e+00 3.439491985e+01 2.319009087e+01 0.64 -4.232918356e+00 3.094170735e+01 2.141761202e+01 0.66 -4.431261435e+00 2.776038402e+01 1.973864204e+01 0.68 -4.574188989e+00 2.483094865e+01 1.814887751e+01 0.70 -4.669041722e+00 2.213482715e+01 1.664419699e+01 0.72 -4.722359683e+00 1.965477629e+01 1.522065381e+01 0.74 -4.739962079e+00 1.737479261e+01 1.387446902e+01 0.76 -4.727019307e+00 1.528002702e+01 1.260202469e+01 0.78 -4.688118356e+00 1.335670434e+01 1.139985737e+01 0.80 -4.627321878e+00 1.159204801e+01 1.026465193e+01 0.82 -4.548221671e+00 9.974209583e+00 9.193235523e+00 0.84 -4.453987054e+00 8.492202701e+00 8.182571815e+00 0.86 -4.347408532e+00 7.135841624e+00 7.229755476e+00 0.88 -4.230937334e+00 5.895683703e+00 6.332006838e+00 0.90 -4.106721008e+00 4.762975938e+00 5.486666779e+00 0.92 -3.976635660e+00 3.729605074e+00 4.691191808e+00 0.94 -3.842314924e+00 2.788051308e+00 3.943149334e+00 0.96 -3.705176183e+00 1.931345128e+00 3.240213128e+00 0.98 -3.566444113e+00 1.153027316e+00 2.580158955e+00 1.00 -3.427171941e+00 4.471117272e-01 1.960860382e+00 1.02 -3.288260542e+00 -1.919492141e-01 1.380284749e+00 1.04 -3.150475630e+00 -7.692965435e-01 8.364892967e-01 1.06 -3.014463207e+00 -1.289694470e+00 3.276174506e-01 1.08 -2.880763421e+00 -1.757557902e+00 -1.481047517e-01 1.10 -2.749823028e+00 -2.176978006e+00 -5.923720910e-01 1.12 -2.622006535e+00 -2.551745838e+00 -1.006803459e+00 1.14 -2.497606211e+00 -2.885374301e+00 -1.392945025e+00 1.16 -2.376851015e+00 -3.181118437e+00 -1.752273266e+00 1.18 -2.259914613e+00 -3.441994263e+00 -2.086197892e+00 1.20 -2.146922504e+00 -3.670796191e+00 -2.396064637e+00 1.22 -2.037958404e+00 -3.870113190e+00 -2.683157949e+00 1.24 -1.933069916e+00 -4.042343734e+00 -2.948703569e+00 1.26 -1.832273585e+00 -4.189709658e+00 -3.193871000e+00 1.28 -1.735559386e+00 -4.314268996e+00 -3.419775886e+00 1.30 -1.642894708e+00 -4.417927864e+00 -3.627482287e+00 1.32 -1.554227879e+00 -4.502451474e+00 -3.818004858e+00 1.34 -1.469491288e+00 -4.569474334e+00 -3.992310948e+00 1.36 -1.388604138e+00 -4.620509704e+00 -4.151322603e+00 1.38 -1.311474864e+00 -4.656958349e+00 -4.295918490e+00 1.40 -1.238003272e+00 -4.680116660e+00 -4.426935742e+00 1.42 -1.168082395e+00 -4.691184174e+00 -4.545171717e+00 1.44 -1.101600130e+00 -4.691270551e+00 -4.651385693e+00 1.46 -1.038440654e+00 -4.681402032e+00 -4.746300485e+00 1.48 -9.784856584e-01 -4.662527440e+00 -4.830603989e+00 1.50 -9.216154116e-01 -4.635523741e+00 -4.904950662e+00 1.52 -8.677096763e-01 -4.601201197e+00 -4.969962939e+00 1.54 -8.166484935e-01 -4.560308157e+00 -5.026232581e+00 1.56 -7.683128469e-01 -4.513535497e+00 -5.074321964e+00 1.58 -7.225852275e-01 -4.461520750e+00 -5.114765309e+00 1.60 -6.793501018e-01 -4.404851934e+00 -5.148069851e+00 1.62 -6.384943028e-01 -4.344071118e+00 -5.174716958e+00 1.64 -5.999073469e-01 -4.279677731e+00 -5.195163188e+00 1.66 -5.634816893e-01 -4.212131650e+00 -5.209841297e+00 1.68 -5.291129240e-01 -4.141856064e+00 -5.219161191e+00 1.70 -4.966999359e-01 -4.069240159e+00 -5.223510834e+00 1.72 -4.661450111e-01 -3.994641611e+00 -5.223257100e+00 1.74 -4.373539102e-01 -3.918388927e+00 -5.218746579e+00 1.76 -4.102359116e-01 -3.840783632e+00 -5.210306334e+00 1.78 -3.847038264e-01 -3.762102321e+00 -5.198244616e+00 1.80 -3.606739909e-01 -3.682598591e+00 -5.182851529e+00 1.82 -3.380662391e-01 -3.602504863e+00 -5.164399653e+00 1.84 -3.168038593e-01 -3.522034101e+00 -5.143144626e+00 1.86 -2.968135356e-01 -3.441381446e+00 -5.119325684e+00 1.88 -2.780252794e-01 -3.360725761e+00 -5.093166158e+00 1.90 -2.603723502e-01 -3.280231108e+00 -5.064873939e+00 1.92 -2.437911694e-01 -3.200048149e+00 -5.034641907e+00 1.94 -2.282212287e-01 -3.120315474e+00 -5.002648325e+00 1.96 -2.136049930e-01 -3.041160864e+00 -4.969057210e+00 1.98 -1.998878007e-01 -2.962702471e+00 -4.934018672e+00 2.00 -1.870177617e-01 -2.885049908e+00 -4.897669243e+00 2.02 -1.749456538e-01 -2.808305231e+00 -4.860132188e+00 2.04 -1.636248194e-01 -2.732563807e+00 -4.821517812e+00 2.06 -1.530110614e-01 -2.657915016e+00 -4.781923770e+00 2.08 -1.430625407e-01 -2.584442787e+00 -4.741435391e+00 2.10 -1.337396745e-01 -2.512225922e+00 -4.700126026e+00 2.12 -1.250050366e-01 -2.441338201e+00 -4.658057430e+00 2.14 -1.168232595e-01 -2.371848237e+00 -4.615280199e+00 2.16 -1.091609392e-01 -2.303819101e+00 -4.571834264e+00 2.18 -1.019865415e-01 -2.237307722e+00 -4.527749469e+00 2.20 -9.527031255e-02 -2.172364120e+00 -4.483046237e+00 2.22 -8.898419102e-02 -2.109030530e+00 -4.437736345e+00 2.24 -8.310172357e-02 -2.047340515e+00 -4.391823809e+00 2.26 -7.759798346e-02 -1.987318174e+00 -4.345305894e+00 2.28 -7.244949203e-02 -1.928977547e+00 -4.298174244e+00 2.30 -6.763414332e-02 -1.872322315e+00 -4.250416142e+00 2.32 -6.313113163e-02 -1.817345868e+00 -4.202015867e+00 2.34 -5.892088225e-02 -1.764031772e+00 -4.152956150e+00 2.36 -5.498498504e-02 -1.712354621e+00 -4.103219689e+00 2.38 -5.130613099e-02 -1.662281222e+00 -4.052790696e+00 2.40 -4.786805169e-02 -1.613772040e+00 -4.001656420e+00 2.42 -4.465546157e-02 -1.566782770e+00 -3.949808614e+00 2.44 -4.165400287e-02 -1.521265951e+00 -3.897244876e+00 2.46 -3.885019330e-02 -1.477172496e+00 -3.843969823e+00 2.48 -3.623137622e-02 -1.434453064e+00 -3.789996034e+00 2.50 -3.378567335e-02 -1.393059210e+00 -3.735344738e+00 2.52 -3.150193987e-02 -1.352944292e+00 -3.680046185e+00 2.54 -2.936972180e-02 -1.314064112e+00 -3.624139710e+00 2.56 -2.737921561e-02 -1.276377324e+00 -3.567673460e+00 2.58 -2.552122998e-02 -1.239845628e+00 -3.510703809e+00 2.60 -2.378714959e-02 -1.204433793e+00 -3.453294491e+00 2.62 -2.216890084e-02 -1.170109548e+00 -3.395515480e+00 2.64 -2.065891946e-02 -1.136843367e+00 -3.337441697e+00 2.66 -1.925011988e-02 -1.104608214e+00 -3.279151577e+00 2.68 -1.793586634e-02 -1.073379236e+00 -3.220725599e+00 2.70 -1.670994557e-02 -1.043133455e+00 -3.162244811e+00 2.72 -1.556654104e-02 -1.013849472e+00 -3.103789448e+00 2.74 -1.450020864e-02 -9.855071737e-01 -3.045437664e+00 2.76 -1.350585385e-02 -9.580874816e-01 -2.987264448e+00 2.78 -1.257871005e-02 -9.315721134e-01 -2.929340738e+00 2.80 -1.171431830e-02 -9.059433817e-01 -2.871732753e+00 2.82 -1.090850812e-02 -8.811840169e-01 -2.814501540e+00 2.84 -1.015737953e-02 -8.572770142e-01 -2.757702738e+00 2.86 -9.457286059e-03 -8.342055037e-01 -2.701386521e+00 2.88 -8.804818847e-03 -8.119526371e-01 -2.645597709e+00 2.90 -8.196791616e-03 -7.905014895e-01 -2.590375994e+00 2.92 -7.630226616e-03 -7.698349725e-01 -2.535756267e+00 2.94 -7.102341368e-03 -7.499357543e-01 -2.481769004e+00 2.96 -6.610536247e-03 -7.307861848e-01 -2.428440671e+00 2.98 -6.152382795e-03 -7.123682238e-01 -2.375794139e+00 3.00 -5.725612768e-03 -6.946633680e-01 -2.323849079e+00 3.02 -5.328107851e-03 -6.776525772e-01 -2.272622327e+00 3.04 -4.957890001e-03 -6.613161972e-01 -2.222128209e+00 3.06 -4.613112402e-03 -6.456338792e-01 -2.172378821e+00 3.08 -4.292050967e-03 -6.305844946e-01 -2.123384274e+00 3.10 -3.993096388e-03 -6.161460467e-01 -2.075152896e+00 3.12 -3.714746667e-03 -6.022955791e-01 -2.027691406e+00 3.14 -3.455600128e-03 -5.890090838e-01 -1.981005051e+00 3.16 -3.214348866e-03 -5.762614107e-01 -1.935097735e+00 3.18 -2.989772612e-03 -5.640261819e-01 -1.889972123e+00 3.20 -2.780732982e-03 -5.522757178e-01 -1.845629732e+00 3.22 -2.586168101e-03 -5.409809774e-01 -1.802071014e+00 3.24 -2.405087564e-03 -5.301115236e-01 -1.759295435e+00 3.26 -2.236567717e-03 -5.196355191e-01 -1.717301541e+00 3.28 -2.079747253e-03 -5.095197645e-01 -1.676087028e+00 3.30 -1.933823077e-03 -4.997297871e-01 -1.635648799e+00 3.32 -1.798046448e-03 -4.902299921e-01 -1.595983026e+00 3.34 -1.671719364e-03 -4.809838860e-01 -1.557085201e+00 3.36 -1.554191187e-03 -4.719543806e-01 -1.518950191e+00 3.38 -1.444855483e-03 -4.631041844e-01 -1.481572287e+00 3.40 -1.343147072e-03 -4.543962830e-01 -1.444945245e+00 3.42 -1.248539264e-03 -4.457945066e-01 -1.409062338e+00 3.44 -1.160541285e-03 -4.372641732e-01 -1.373916392e+00 3.46 -1.078695863e-03 -4.287727916e-01 -1.339499826e+00 3.48 -1.002576981e-03 -4.202907963e-01 -1.305804691e+00 3.50 -9.317877664e-04 -4.117922822e-01 -1.272822701e+00 3.52 -8.659585343e-04 -4.032556961e-01 -1.240545270e+00 3.54 -8.047449479e-04 -3.946644411e-01 -1.208963542e+00 3.56 -7.478263062e-04 -3.860073466e-01 -1.178068419e+00 3.58 -6.949039454e-04 -3.772789622e-01 -1.147850587e+00 3.60 -6.456997444e-04 -3.684796414e-01 -1.118300548e+00 3.62 -5.999547317e-04 -3.596153935e-01 -1.089408638e+00 3.64 -5.574277838e-04 -3.506974993e-01 -1.061165052e+00 3.66 -5.178944116e-04 -3.417419046e-01 -1.033559868e+00 3.68 -4.811456274e-04 -3.327684228e-01 -1.006583063e+00 3.70 -4.469868876e-04 -3.237997939e-01 -9.802245357e-01 3.72 -4.152371073e-04 -3.148606584e-01 -9.544741218e-01 3.74 -3.857277397e-04 -3.059765097e-01 -9.293216114e-01 3.76 -3.583019191e-04 -2.971726883e-01 -9.047567648e-01 3.78 -3.328136599e-04 -2.884734737e-01 -8.807693266e-01 3.80 -3.091271116e-04 -2.799013191e-01 -8.573490395e-01 3.82 -2.871158622e-04 -2.714762598e-01 -8.344856567e-01 3.84 -2.666622901e-04 -2.632155088e-01 -8.121689538e-01 3.86 -2.476569595e-04 -2.551332401e-01 -7.903887397e-01 3.88 -2.299980566e-04 -2.472405454e-01 -7.691348665e-01 3.90 -2.135908646e-04 -2.395455387e-01 -7.483972393e-01 3.92 -1.978265338e-04 -2.315015978e-01 -7.262886633e-01 3.94 -1.764914969e-04 -2.162343496e-01 -6.793352667e-01 3.96 -1.359407178e-04 -1.765690008e-01 -5.497697692e-01 3.98 -6.562701891e-05 -9.311254455e-02 -2.802677676e-01 4.00 -5.622536212e-31 -1.094215983e-27 -2.649524676e-27 4.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.14 0.000000000e+00 0.000000000e+00 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