# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 1995--Angelo-J-E-Moody-N-R-Baskes-M-I--Ni-Al-H # implementation = 1995--Angelo-J-E--Ni-Al-H--LAMMPS--ipr1 # composition = HNi3 # NOTE: These values are for static, unrelaxed structures and use the ideal # b/a and c/a ratios for the crystal structure, not the potential-specific # values. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2022-05-24 r A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 1.520597498e+02 nan nan 0.92 1.403557720e+02 nan nan 0.94 1.297099476e+02 nan nan 0.96 1.199591084e+02 nan nan 0.98 1.109951704e+02 nan nan 1.00 1.027478356e+02 1.421518035e+02 1.577715757e+02 1.02 9.514511889e+01 1.321533008e+02 1.467547834e+02 1.04 8.813442014e+01 1.229576092e+02 1.366270792e+02 1.06 8.166919951e+01 1.144839070e+02 1.273018700e+02 1.08 7.570560873e+01 1.066499577e+02 1.187035359e+02 1.10 7.018514601e+01 9.939873555e+01 1.107508588e+02 1.12 6.505741975e+01 9.269537841e+01 1.033807663e+02 1.14 6.027872173e+01 8.648703748e+01 9.654770191e+01 1.16 5.580726875e+01 8.071804321e+01 9.019917358e+01 1.18 5.161620255e+01 7.534534195e+01 8.429094505e+01 1.20 4.768700507e+01 7.033548933e+01 7.879080944e+01 1.22 4.400132641e+01 6.565501356e+01 7.366676086e+01 1.24 4.053366131e+01 6.126813626e+01 6.888487986e+01 1.26 3.726310979e+01 5.714102281e+01 6.441541987e+01 1.28 3.417297301e+01 5.324693193e+01 6.023001532e+01 1.30 3.125175787e+01 4.956851537e+01 5.629851886e+01 1.32 2.848592261e+01 4.609486555e+01 5.258953621e+01 1.34 2.586374731e+01 4.281053395e+01 4.907713969e+01 1.36 2.337660319e+01 3.969765058e+01 4.574418031e+01 1.38 2.101858043e+01 3.673810742e+01 4.258119071e+01 1.40 1.878439247e+01 3.391753704e+01 3.957847309e+01 1.42 1.667157429e+01 3.122764710e+01 3.672202561e+01 1.44 1.468093046e+01 2.866272471e+01 3.399782125e+01 1.46 1.280260625e+01 2.621876997e+01 3.139392665e+01 1.48 1.103784238e+01 2.389211225e+01 2.890125963e+01 1.50 9.436608029e+00 2.167743345e+01 2.651554373e+01 1.52 7.991898033e+00 1.956920025e+01 2.423616902e+01 1.54 6.689377831e+00 1.756335290e+01 2.205983516e+01 1.56 5.517531737e+00 1.566602942e+01 1.998197715e+01 1.58 4.463976182e+00 1.387135601e+01 1.799752693e+01 1.60 3.518402843e+00 1.217022793e+01 1.611103832e+01 1.62 2.670359303e+00 1.058038805e+01 1.432431834e+01 1.64 1.909639842e+00 9.134083689e+00 1.263147331e+01 1.66 1.227565956e+00 7.818804180e+00 1.104921985e+01 1.68 6.180389289e-01 6.625475489e+00 9.612068400e+00 1.70 7.647150848e-02 5.546947162e+00 8.308675919e+00 1.72 -4.018854279e-01 4.573843520e+00 7.126184225e+00 1.74 -8.216811641e-01 3.696411044e+00 6.051786515e+00 1.76 -1.190513086e+00 2.905311406e+00 5.073270917e+00 1.78 -1.516895099e+00 2.191631566e+00 4.180112420e+00 1.80 -1.805543413e+00 1.546991837e+00 3.364978394e+00 1.82 -2.059841959e+00 9.641570656e-01 2.622746975e+00 1.84 -2.282782852e+00 4.378286825e-01 1.948248093e+00 1.86 -2.476992175e+00 -3.573078453e-02 1.336519434e+00 1.88 -2.644768228e+00 -4.600283201e-01 7.831688296e-01 1.90 -2.788117156e+00 -8.388416337e-01 2.843756893e-01 1.92 -2.909053907e+00 -1.177437708e+00 -1.630023230e-01 1.94 -3.010041726e+00 -1.480926402e+00 -5.618421456e-01 1.96 -3.094531659e+00 -1.753172490e+00 -9.164454944e-01 1.98 -3.166216772e+00 -1.997152430e+00 -1.233221000e+00 2.00 -3.227218256e+00 -2.215440217e+00 -1.517403854e+00 2.02 -3.278362174e+00 -2.410172688e+00 -1.772516256e+00 2.04 -3.320087888e+00 -2.582863949e+00 -2.001737610e+00 2.06 -3.353289575e+00 -2.734355372e+00 -2.207991269e+00 2.08 -3.378926349e+00 -2.865443270e+00 -2.393729148e+00 2.10 -3.397367584e+00 -2.977434247e+00 -2.560544559e+00 2.12 -3.408163452e+00 -3.072164563e+00 -2.708795069e+00 2.14 -3.410452551e+00 -3.152030090e+00 -2.838338577e+00 2.16 -3.403607964e+00 -3.219308589e+00 -2.949902133e+00 2.18 -3.386989334e+00 -3.275666770e+00 -3.045108942e+00 2.20 -3.359838465e+00 -3.322280848e+00 -3.126285686e+00 2.22 -3.321950992e+00 -3.360114470e+00 -3.195868803e+00 2.24 -3.275211404e+00 -3.390019428e+00 -3.255482220e+00 2.26 -3.224101298e+00 -3.412724114e+00 -3.306328959e+00 2.28 -3.171957837e+00 -3.428828727e+00 -3.349532211e+00 2.30 -3.119838152e+00 -3.438762496e+00 -3.386104847e+00 2.32 -3.068406700e+00 -3.442744014e+00 -3.416841953e+00 2.34 -3.018076919e+00 -3.440724787e+00 -3.442109470e+00 2.36 -2.968896606e+00 -3.432349693e+00 -3.461668696e+00 2.38 -2.920625697e+00 -3.417100023e+00 -3.474729474e+00 2.40 -2.873197545e+00 -3.394792614e+00 -3.480633655e+00 2.42 -2.826943076e+00 -3.366190054e+00 -3.479079695e+00 2.44 -2.782355009e+00 -3.333218468e+00 -3.469692434e+00 2.46 -2.739999864e+00 -3.297932017e+00 -3.451969354e+00 2.48 -2.700300140e+00 -3.260898478e+00 -3.425539658e+00 2.50 -2.663220698e+00 -3.221912301e+00 -3.390837009e+00 2.52 -2.628001112e+00 -3.181062410e+00 -3.349994544e+00 2.54 -2.593279287e+00 -3.138649665e+00 -3.306295934e+00 2.56 -2.557965779e+00 -3.094964231e+00 -3.261678716e+00 2.58 -2.521803218e+00 -3.050273090e+00 -3.216831554e+00 2.60 -2.484808206e+00 -3.004811957e+00 -3.172325026e+00 2.62 -2.446997101e+00 -2.958781171e+00 -3.128702548e+00 2.64 -2.408367320e+00 -2.912347388e+00 -3.086456897e+00 2.66 -2.368885843e+00 -2.865640486e+00 -3.045963500e+00 2.68 -2.328499869e+00 -2.818772609e+00 -3.007383583e+00 2.70 -2.287172434e+00 -2.771862329e+00 -2.970527970e+00 2.72 -2.244925534e+00 -2.725074106e+00 -2.934761758e+00 2.74 -2.201896048e+00 -2.678644191e+00 -2.899087043e+00 2.76 -2.158378526e+00 -2.632869916e+00 -2.862693511e+00 2.78 -2.114778458e+00 -2.588072448e+00 -2.825382156e+00 2.80 -2.071426945e+00 -2.544563256e+00 -2.787230890e+00 2.82 -2.028453552e+00 -2.502603386e+00 -2.748324488e+00 2.84 -1.985879497e+00 -2.462333657e+00 -2.708733468e+00 2.86 -1.943719247e+00 -2.423670580e+00 -2.668513605e+00 2.88 -1.901980954e+00 -2.386199533e+00 -2.627705476e+00 2.90 -1.860670423e+00 -2.349185628e+00 -2.586334051e+00 2.92 -1.819790145e+00 -2.311882148e+00 -2.544408587e+00 2.94 -1.779340062e+00 -2.273973479e+00 -2.501923275e+00 2.96 -1.739319938e+00 -2.235531138e+00 -2.458859416e+00 2.98 -1.699723272e+00 -2.196749085e+00 -2.415190693e+00 3.00 -1.660545861e+00 -2.157836943e+00 -2.370893331e+00 3.02 -1.621780530e+00 -2.118934223e+00 -2.325965695e+00 3.04 -1.583419245e+00 -2.080107785e+00 -2.280459107e+00 3.06 -1.545453079e+00 -2.041422438e+00 -2.234519471e+00 3.08 -1.507872450e+00 -2.002956230e+00 -2.188421109e+00 3.10 -1.470667336e+00 -1.964778810e+00 -2.142546605e+00 3.12 -1.433827567e+00 -1.926929595e+00 -2.097268542e+00 3.14 -1.397342007e+00 -1.889418866e+00 -2.052818242e+00 3.16 -1.361200781e+00 -1.852247086e+00 -2.009306844e+00 3.18 -1.325394819e+00 -1.815414740e+00 -1.966831170e+00 3.20 -1.289913629e+00 -1.778917178e+00 -1.925488534e+00 3.22 -1.254748535e+00 -1.742751364e+00 -1.885374180e+00 3.24 -1.219891281e+00 -1.706911857e+00 -1.846573459e+00 3.26 -1.185334538e+00 -1.671392507e+00 -1.809146088e+00 3.28 -1.151071997e+00 -1.636186302e+00 -1.773103857e+00 3.30 -1.117098512e+00 -1.601286273e+00 -1.738383406e+00 3.32 -1.083410260e+00 -1.566683868e+00 -1.704814523e+00 3.34 -1.050004887e+00 -1.532371137e+00 -1.672126934e+00 3.36 -1.016881703e+00 -1.498339915e+00 -1.640015094e+00 3.38 -9.840417022e-01 -1.464581215e+00 -1.608265694e+00 3.40 -9.514879589e-01 -1.431087549e+00 -1.576808523e+00 3.42 -9.192259148e-01 -1.397851426e+00 -1.545631132e+00 3.44 -8.872632888e-01 -1.364864923e+00 -1.514725445e+00 3.46 -8.556106178e-01 -1.332121406e+00 -1.484083163e+00 3.48 -8.242815261e-01 -1.299614704e+00 -1.453695834e+00 3.50 -7.932927246e-01 -1.267339496e+00 -1.423554946e+00 3.52 -7.626651840e-01 -1.235291415e+00 -1.393652100e+00 3.54 -7.324248748e-01 -1.203466703e+00 -1.363977607e+00 3.56 -7.026015226e-01 -1.171863832e+00 -1.334525008e+00 3.58 -6.732304204e-01 -1.140481890e+00 -1.305285848e+00 3.60 -6.443534293e-01 -1.109321467e+00 -1.276251921e+00 3.62 -6.160191600e-01 -1.078385057e+00 -1.247416053e+00 3.64 -5.882827687e-01 -1.047676864e+00 -1.218771180e+00 3.66 -5.612077772e-01 -1.017203328e+00 -1.190310699e+00 3.68 -5.348627534e-01 -9.869731803e-01 -1.162028471e+00 3.70 -5.093253202e-01 -9.569976570e-01 -1.133918841e+00 3.72 -4.846723482e-01 -9.272909511e-01 -1.105976667e+00 3.74 -4.609790425e-01 -8.978704061e-01 -1.078197352e+00 3.76 -4.383135704e-01 -8.687567573e-01 -1.050576868e+00 3.78 -4.167175667e-01 -8.399749190e-01 -1.023111758e+00 3.80 -3.961842901e-01 -8.115545574e-01 -9.957991693e-01 3.82 -3.766589537e-01 -7.835293457e-01 -9.686367798e-01 3.84 -3.580179327e-01 -7.559381501e-01 -9.416228959e-01 3.86 -3.400796220e-01 -7.288252369e-01 -9.147566068e-01 3.88 -3.226634111e-01 -7.022405923e-01 -8.880374985e-01 3.90 -3.055454744e-01 -6.762382393e-01 -8.614657445e-01 3.92 -2.886911827e-01 -6.508772865e-01 -8.350422909e-01 3.94 -2.722664558e-01 -6.262171639e-01 -8.087686403e-01 3.96 -2.564432172e-01 -6.023171461e-01 -7.826467626e-01 3.98 -2.413933253e-01 -5.792298587e-01 -7.566794134e-01 4.00 -2.272522758e-01 -5.569900570e-01 -7.308707601e-01 4.02 -2.141168690e-01 -5.356103487e-01 -7.052249807e-01 4.04 -2.021127202e-01 -5.150652098e-01 -6.797468661e-01 4.06 -1.914464244e-01 -4.952721951e-01 -6.544418185e-01 4.08 -1.820815766e-01 -4.761027802e-01 -6.293169415e-01 4.10 -1.738726417e-01 -4.573991754e-01 -6.043795176e-01 4.12 -1.666330003e-01 -4.390155172e-01 -5.796378130e-01 4.14 -1.601461632e-01 -4.207891213e-01 -5.551018827e-01 4.16 -1.541715864e-01 -4.025831405e-01 -5.307807692e-01 4.18 -1.484458313e-01 -3.845900418e-01 -5.066886459e-01 4.20 -1.426837150e-01 -3.669844386e-01 -4.828361755e-01 4.22 -1.365897708e-01 -3.499095271e-01 -4.592381594e-01 4.24 -1.298889340e-01 -3.334999324e-01 -4.359160085e-01 4.26 -1.223928741e-01 -3.179553161e-01 -4.128755190e-01 4.28 -1.142276534e-01 -3.028297169e-01 -3.901445732e-01 4.30 -1.056095146e-01 -2.876240377e-01 -3.677609848e-01 4.32 -9.674190525e-02 -2.718127128e-01 -3.453090493e-01 4.34 -8.779991013e-02 -2.552478711e-01 -3.231508134e-01 4.36 -7.893199998e-02 -2.380359316e-01 -3.020833384e-01 4.38 -7.026284909e-02 -2.203293143e-01 -2.827753996e-01 4.40 -6.189594561e-02 -2.023372379e-01 -2.655483743e-01 4.42 -5.391600358e-02 -1.838094915e-01 -2.482609196e-01 4.44 -4.639118985e-02 -1.645783190e-01 -2.291029117e-01 4.46 -3.937517124e-02 -1.446610978e-01 -2.070641720e-01 4.48 -3.290897987e-02 -1.242161954e-01 -1.817699018e-01 4.50 -2.702267735e-02 -1.037886781e-01 -1.542434394e-01 4.52 -2.173677898e-02 -8.430700031e-02 -1.265876439e-01 4.54 -1.706336676e-02 -6.644810884e-02 -1.003478974e-01 4.56 -1.300678097e-02 -5.064451962e-02 -7.666622066e-02 4.58 -9.563737842e-03 -3.713048456e-02 -5.621664663e-02 4.60 -6.722681711e-03 -2.598349251e-02 -3.929123292e-02 4.62 -4.462196870e-03 -1.715907206e-02 -2.589827272e-02 4.64 -2.748411025e-03 -1.051669212e-02 -1.584136489e-02 4.66 -1.531683050e-03 -5.835681115e-03 -8.775326799e-03 4.68 -7.435644148e-04 -2.823143703e-03 -4.240018567e-03 4.70 -2.962150951e-04 -1.121681580e-03 -1.683374911e-03 4.72 -8.767035686e-05 -3.313106966e-04 -4.970407657e-04 4.74 -1.612133770e-05 -6.082228242e-05 -9.123593403e-05 4.76 -1.288299213e-06 -4.853106231e-06 -7.279675229e-06 4.78 -1.929204633e-08 -7.256428493e-08 -1.088464309e-07 4.80 -1.401791700e-11 -5.271636942e-11 -7.907456097e-11 4.82 -5.548143329e-16 -2.041966062e-15 -3.062949093e-15 4.84 -4.157926940e-36 -1.176515517e-35 -1.764773275e-35 4.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.92 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