# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Hale-L-M-Wong-B-M-Zimmerman-J-A-Zhou-X-W--Pd-Ag-H-Hybrid # implementation = 2013--Hale-L-M--Pd-Ag-H-Hybrid--LAMMPS--ipr1 # composition = AgH3 # 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 nan nan nan 0.92 nan nan nan 0.94 8.781514328e+01 nan nan 0.96 7.974118025e+01 nan nan 0.98 7.244099605e+01 nan nan 1.00 6.579729678e+01 nan nan 1.02 5.978077411e+01 nan nan 1.04 5.435338926e+01 8.199663060e+01 nan 1.06 4.947112604e+01 7.497138623e+01 8.605169533e+01 1.08 4.507806719e+01 6.866005507e+01 7.886850364e+01 1.10 4.111614640e+01 6.291666519e+01 7.238642126e+01 1.12 3.751884276e+01 5.760642299e+01 6.647429002e+01 1.14 3.426491992e+01 5.276623601e+01 6.102914057e+01 1.16 3.134564137e+01 4.844217481e+01 5.608822529e+01 1.18 2.867832315e+01 4.451376565e+01 5.158820506e+01 1.20 2.621263210e+01 4.088604825e+01 4.744442383e+01 1.22 2.400318899e+01 3.753701497e+01 4.366438931e+01 1.24 2.202727191e+01 3.450505953e+01 4.023995148e+01 1.26 2.022763543e+01 3.178067259e+01 3.710384776e+01 1.28 1.857009072e+01 2.928610438e+01 3.419351906e+01 1.30 1.709895121e+01 2.696189120e+01 3.152380313e+01 1.32 1.580323249e+01 2.481439711e+01 2.915077265e+01 1.34 1.459219916e+01 2.285775869e+01 2.701385007e+01 1.36 1.334084395e+01 2.109743774e+01 2.502986138e+01 1.38 1.208611251e+01 1.954000958e+01 2.315607562e+01 1.40 1.087922980e+01 1.815330668e+01 2.142803083e+01 1.42 9.743791144e+00 1.687742915e+01 1.987264177e+01 1.44 8.667940378e+00 1.567078367e+01 1.848381044e+01 1.46 7.644021015e+00 1.448847311e+01 1.721589300e+01 1.48 6.668014910e+00 1.331532866e+01 1.604080343e+01 1.50 5.755592687e+00 1.216034128e+01 1.492891045e+01 1.52 4.911468229e+00 1.102945269e+01 1.380685516e+01 1.54 4.135715739e+00 9.935862289e+00 1.268461269e+01 1.56 3.436155108e+00 8.899332335e+00 1.158655896e+01 1.58 2.807073779e+00 7.943988524e+00 1.054488878e+01 1.60 2.237533880e+00 7.058682215e+00 9.556607730e+00 1.62 1.715993225e+00 6.229535893e+00 8.610549995e+00 1.64 1.237539438e+00 5.447115035e+00 7.695494316e+00 1.66 8.021474526e-01 4.709318133e+00 6.813073103e+00 1.68 4.064910237e-01 4.028169480e+00 5.983752186e+00 1.70 4.868544907e-02 3.400360431e+00 5.209669617e+00 1.72 -2.728963911e-01 2.819211900e+00 4.485195340e+00 1.74 -5.544533591e-01 2.283305184e+00 3.811279262e+00 1.76 -7.857574827e-01 1.792329748e+00 3.189872579e+00 1.78 -9.809943246e-01 1.345425206e+00 2.640204331e+00 1.80 -1.156127649e+00 9.378624390e-01 2.159419478e+00 1.82 -1.323362049e+00 5.698157657e-01 1.724360731e+00 1.84 -1.488199523e+00 2.443949260e-01 1.317844448e+00 1.86 -1.641533893e+00 -4.404223251e-02 9.286213047e-01 1.88 -1.777230954e+00 -2.953902173e-01 5.549918321e-01 1.90 -1.897518679e+00 -5.224772257e-01 2.126706661e-01 1.92 -2.003890284e+00 -7.379515298e-01 -9.864324680e-02 1.94 -2.097415723e+00 -9.427480852e-01 -3.842476679e-01 1.96 -2.179229813e+00 -1.137821235e+00 -6.445559610e-01 1.98 -2.250116906e+00 -1.323533884e+00 -8.796009775e-01 2.00 -2.311051338e+00 -1.493159322e+00 -1.090224411e+00 2.02 -2.363034732e+00 -1.646789882e+00 -1.278144863e+00 2.04 -2.404817325e+00 -1.785254415e+00 -1.446486308e+00 2.06 -2.428789561e+00 -1.908826533e+00 -1.598307284e+00 2.08 -2.438628106e+00 -2.018240461e+00 -1.734864617e+00 2.10 -2.440224149e+00 -2.114666879e+00 -1.851163970e+00 2.12 -2.438882566e+00 -2.199123641e+00 -1.945479212e+00 2.14 -2.438338958e+00 -2.272618544e+00 -2.023850342e+00 2.16 -2.440175104e+00 -2.335877820e+00 -2.092431791e+00 2.18 -2.439461508e+00 -2.389614663e+00 -2.156396175e+00 2.20 -2.432094585e+00 -2.434451230e+00 -2.219071213e+00 2.22 -2.418914681e+00 -2.470754521e+00 -2.281202824e+00 2.24 -2.400704354e+00 -2.499267108e+00 -2.337205763e+00 2.26 -2.378532536e+00 -2.520806932e+00 -2.385698231e+00 2.28 -2.352566288e+00 -2.536171866e+00 -2.426548723e+00 2.30 -2.322788996e+00 -2.546071782e+00 -2.459686847e+00 2.32 -2.289842065e+00 -2.551073124e+00 -2.485678032e+00 2.34 -2.254927215e+00 -2.550386889e+00 -2.505302286e+00 2.36 -2.218629330e+00 -2.542442766e+00 -2.519438091e+00 2.38 -2.181501694e+00 -2.528550343e+00 -2.528911807e+00 2.40 -2.143904449e+00 -2.510247086e+00 -2.534262279e+00 2.42 -2.105215462e+00 -2.488976881e+00 -2.534847652e+00 2.44 -2.065430516e+00 -2.464394989e+00 -2.530653636e+00 2.46 -2.024763855e+00 -2.431561333e+00 -2.521966985e+00 2.48 -1.983409646e+00 -2.392689299e+00 -2.509110728e+00 2.50 -1.941541550e+00 -2.349697101e+00 -2.492439233e+00 2.52 -1.899313194e+00 -2.305414111e+00 -2.472327195e+00 2.54 -1.856508231e+00 -2.262437141e+00 -2.448650354e+00 2.56 -1.812535361e+00 -2.222126283e+00 -2.420710449e+00 2.58 -1.767841327e+00 -2.185631041e+00 -2.389250991e+00 2.60 -1.720956060e+00 -2.151658315e+00 -2.355218111e+00 2.62 -1.671327416e+00 -2.116577925e+00 -2.319569976e+00 2.64 -1.620671508e+00 -2.080738353e+00 -2.283149739e+00 2.66 -1.570665411e+00 -2.042417059e+00 -2.246589732e+00 2.68 -1.522700350e+00 -2.001106816e+00 -2.210216009e+00 2.70 -1.477206521e+00 -1.957434223e+00 -2.171090742e+00 2.72 -1.432950130e+00 -1.912605446e+00 -2.124929632e+00 2.74 -1.389289082e+00 -1.868091565e+00 -2.073774478e+00 2.76 -1.346524130e+00 -1.825162221e+00 -2.020186278e+00 2.78 -1.303947465e+00 -1.784707311e+00 -1.966695243e+00 2.80 -1.262622558e+00 -1.746994598e+00 -1.915497619e+00 2.82 -1.223138639e+00 -1.709969444e+00 -1.868223435e+00 2.84 -1.185727682e+00 -1.672979524e+00 -1.825799237e+00 2.86 -1.150789847e+00 -1.636097444e+00 -1.788386651e+00 2.88 -1.117312102e+00 -1.599389646e+00 -1.752890220e+00 2.90 -1.084438422e+00 -1.562916728e+00 -1.717376588e+00 2.92 -1.052452492e+00 -1.526733414e+00 -1.681805982e+00 2.94 -1.021587670e+00 -1.490888097e+00 -1.643838264e+00 2.96 -9.919908555e-01 -1.455422318e+00 -1.602993598e+00 2.98 -9.635662438e-01 -1.420370639e+00 -1.560300895e+00 3.00 -9.357724885e-01 -1.385761137e+00 -1.516991926e+00 3.02 -9.085572855e-01 -1.351616424e+00 -1.474340072e+00 3.04 -8.819224399e-01 -1.317954754e+00 -1.433496607e+00 3.06 -8.558700808e-01 -1.284791053e+00 -1.395347718e+00 3.08 -8.304030254e-01 -1.252137702e+00 -1.360413229e+00 3.10 -8.055251407e-01 -1.219863575e+00 -1.328358429e+00 3.12 -7.812416952e-01 -1.186616154e+00 -1.296975450e+00 3.14 -7.575596974e-01 -1.152420247e+00 -1.266003269e+00 3.16 -7.344880687e-01 -1.117839454e+00 -1.235465344e+00 3.18 -7.120373035e-01 -1.083492792e+00 -1.205383571e+00 3.20 -6.902182237e-01 -1.049976951e+00 -1.175778022e+00 3.22 -6.690396916e-01 -1.017799153e+00 -1.146666385e+00 3.24 -6.485056964e-01 -9.873280811e-01 -1.118063222e+00 3.26 -6.286127576e-01 -9.587667475e-01 -1.089979330e+00 3.28 -6.093486843e-01 -9.321230731e-01 -1.062421468e+00 3.30 -5.906932446e-01 -9.064541166e-01 -1.035392611e+00 3.32 -5.726204937e-01 -8.813152893e-01 -1.008892644e+00 3.34 -5.551018838e-01 -8.567212424e-01 -9.829192973e-01 3.36 -5.381091143e-01 -8.326902230e-01 -9.574690360e-01 3.38 -5.216161173e-01 -8.092430976e-01 -9.325377380e-01 3.40 -5.056001717e-01 -7.864009279e-01 -9.081211039e-01 3.42 -4.900421911e-01 -7.641815694e-01 -8.842148348e-01 3.44 -4.749264656e-01 -7.425960275e-01 -8.608146556e-01 3.46 -4.602401378e-01 -7.216456176e-01 -8.379162581e-01 3.48 -4.459725650e-01 -7.013208660e-01 -8.155152047e-01 3.50 -4.321141710e-01 -6.816025108e-01 -7.936066849e-01 3.52 -4.186555022e-01 -6.624642072e-01 -7.721853213e-01 3.54 -4.055871558e-01 -6.438760187e-01 -7.512451980e-01 3.56 -3.928997967e-01 -6.258077257e-01 -7.307799072e-01 3.58 -3.805841625e-01 -6.082312892e-01 -7.107008347e-01 3.60 -3.686310895e-01 -5.911222653e-01 -6.904551123e-01 3.62 -3.570315062e-01 -5.744602917e-01 -6.700624432e-01 3.64 -3.457764624e-01 -5.582289362e-01 -6.497038574e-01 3.66 -3.348571162e-01 -5.424151971e-01 -6.295800441e-01 3.68 -3.242647635e-01 -5.270088825e-01 -6.098910129e-01 3.70 -3.139908249e-01 -5.120016906e-01 -5.908177548e-01 3.72 -3.040268621e-01 -4.973857672e-01 -5.725075527e-01 3.74 -2.943645859e-01 -4.831532420e-01 -5.550639451e-01 3.76 -2.849958397e-01 -4.692962379e-01 -5.385416787e-01 3.78 -2.759126365e-01 -4.558068893e-01 -5.229464952e-01 3.80 -2.671071280e-01 -4.426773510e-01 -5.080606767e-01 3.82 -2.585716202e-01 -4.298998124e-01 -4.935455720e-01 3.84 -2.502985925e-01 -4.174665125e-01 -4.793933387e-01 3.86 -2.422806626e-01 -4.053697402e-01 -4.656036165e-01 3.88 -2.345106080e-01 -3.936018573e-01 -4.521773904e-01 3.90 -2.269813848e-01 -3.821552908e-01 -4.391165689e-01 3.92 -2.196860881e-01 -3.710225567e-01 -4.264232651e-01 3.94 -2.126179622e-01 -3.601962499e-01 -4.140988575e-01 3.96 -2.057704368e-01 -3.496690655e-01 -4.021429713e-01 3.98 -1.991370867e-01 -3.394337910e-01 -3.905526010e-01 4.00 -1.927116260e-01 -3.294833199e-01 -3.793215838e-01 4.02 -1.864879226e-01 -3.198105114e-01 -3.684405674e-01 4.04 -1.804600285e-01 -3.102341713e-01 -3.578974588e-01 4.06 -1.746221252e-01 -3.001958396e-01 -3.476782538e-01 4.08 -1.689685296e-01 -2.897708845e-01 -3.377679889e-01 4.10 -1.634936966e-01 -2.791143804e-01 -3.281516900e-01 4.12 -1.581926865e-01 -2.683970509e-01 -3.188150820e-01 4.14 -1.528002391e-01 -2.577939934e-01 -3.097450742e-01 4.16 -1.468971920e-01 -2.474739171e-01 -3.009300031e-01 4.18 -1.397837151e-01 -2.375895133e-01 -2.923596486e-01 4.20 -1.310647544e-01 -2.282694725e-01 -2.840251693e-01 4.22 -1.211785527e-01 -2.196124337e-01 -2.759189376e-01 4.24 -1.105990615e-01 -2.116830988e-01 -2.680343419e-01 4.26 -9.980873754e-02 -2.045106205e-01 -2.603656029e-01 4.28 -8.926892236e-02 -1.980890411e-01 -2.529073571e-01 4.30 -7.939479176e-02 -1.922686361e-01 -2.456543469e-01 4.32 -7.053686338e-02 -1.866427471e-01 -2.386014125e-01 4.34 -6.296563631e-02 -1.811759863e-01 -2.317435118e-01 4.36 -5.686243292e-02 -1.758640967e-01 -2.250756882e-01 4.38 -5.224004085e-02 -1.706651469e-01 -2.185930745e-01 4.40 -4.879044967e-02 -1.650926998e-01 -2.122909120e-01 4.42 -4.646766621e-02 -1.590733631e-01 -2.061645526e-01 4.44 -4.501829115e-02 -1.527241456e-01 -2.002094313e-01 4.46 -4.367743472e-02 -1.461816102e-01 -1.944210721e-01 4.48 -4.237514857e-02 -1.395925814e-01 -1.887950982e-01 4.50 -4.110983081e-02 -1.331047428e-01 -1.833272533e-01 4.52 -3.987062029e-02 -1.268577007e-01 -1.780133594e-01 4.54 -3.821550179e-02 -1.209752158e-01 -1.728493234e-01 4.56 -3.595714027e-02 -1.155587201e-01 -1.678311385e-01 4.58 -3.320331836e-02 -1.106825534e-01 -1.629548973e-01 4.60 -3.008253466e-02 -1.063912955e-01 -1.582168108e-01 4.62 -2.673810358e-02 -1.026990570e-01 -1.536131558e-01 4.64 -2.332051870e-02 -9.956351616e-02 -1.491398936e-01 4.66 -1.997947969e-02 -9.651638038e-02 -1.446377692e-01 4.68 -1.685143859e-02 -9.285737350e-02 -1.392142095e-01 4.70 -1.406226747e-02 -8.858551450e-02 -1.328677307e-01 4.72 -1.172279145e-02 -8.383044919e-02 -1.257926820e-01 4.74 -9.906842477e-03 -7.873770259e-02 -1.182071487e-01 4.76 -8.651222477e-03 -7.346126878e-02 -1.103418825e-01 4.78 -7.958944345e-03 -6.815637379e-02 -1.024293624e-01 4.80 -7.665870740e-03 -6.297272117e-02 -9.469345237e-02 4.82 -7.400490720e-03 -5.804767288e-02 -8.734007056e-02 4.84 -7.145788137e-03 -5.350121347e-02 -8.054924122e-02 4.86 -6.901321206e-03 -4.943176334e-02 -7.446878863e-02 4.88 -6.666669585e-03 -4.591313521e-02 -6.920965682e-02 4.90 -6.441474067e-03 -4.299276181e-02 -6.484331497e-02 4.92 -6.225426021e-03 -4.069119374e-02 -6.140100121e-02 4.94 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