!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-forces-numerical-derivative !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Comparison of the analytical forces obtained from the model with forces computed by numerical differentiation using Richardson extrapolation for a randomly distorted non-periodic structure based off the equilibrium face-centered cubic (fcc) structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu__SM_566399258279_000 Supported species : Al Cu random seed = 13 perturbation amplitude = 0.250 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Al | a0 = 4.0662689209 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 8.423585806124326e-01 8.423585806749175e-01 6.24849e-11 5.59310e-09 2 4.898430120453064e-01 4.898430120910319e-01 4.57255e-11 9.87680e-10 3 4.858018739622965e-01 4.858018738350257e-01 1.27271e-10 1.21312e-09 ----------------------------------------------------------------------------------------------------- 2 Al 1 -6.706736485645804e-01 -6.706736482679364e-01 2.96644e-10 8.25597e-09 2 4.815648209356814e-01 4.815648213882879e-01 4.52607e-10 2.06364e-09 3 7.136862671010386e-01 7.136862672071019e-01 1.06063e-10 3.19828e-09 ----------------------------------------------------------------------------------------------------- 3 Al 1 4.234478082259485e-01 4.234478076784134e-01 5.47535e-10 7.98693e-09 2 3.842966456678072e-01 3.842966454667943e-01 2.01013e-10 8.51334e-09 3 -4.368072606332930e-01 -4.368072608131003e-01 1.79807e-10 1.54474e-08 ----------------------------------------------------------------------------------------------------- 4 Al 1 7.265478387395272e-01 7.265478380516699e-01 6.87857e-10 2.75946e-09 2 2.133081771211077e-01 2.133081758543768e-01 1.26673e-09 1.03773e-08 3 2.761270168779582e-01 2.761270176212636e-01 7.43305e-10 5.14590e-09 ----------------------------------------------------------------------------------------------------- 5 Al 1 -8.647182545384730e-02 -8.647182554820035e-02 9.43531e-11 2.38623e-10 2 4.880417737189656e-01 4.880417737389049e-01 1.99393e-11 7.11710e-10 3 4.072897631385468e-01 4.072897632684950e-01 1.29948e-10 1.04658e-08 ----------------------------------------------------------------------------------------------------- 6 Al 1 -9.712819558007800e-01 -9.712819558435286e-01 4.27486e-11 2.42759e-08 * 2 5.257639347738744e-01 5.257639350566700e-01 2.82796e-10 8.08396e-10 3 8.533296819966923e-01 8.533296819465597e-01 5.01327e-11 1.17004e-09 ----------------------------------------------------------------------------------------------------- 7 Al 1 5.372585869462853e-01 5.372585868651337e-01 8.11515e-11 4.28432e-09 2 -5.934590615883701e-01 -5.934590613909012e-01 1.97469e-10 1.14443e-09 3 -9.726726623712948e-01 -9.726726611734616e-01 1.19783e-09 3.05018e-09 ----------------------------------------------------------------------------------------------------- 8 Al 1 -5.190766112721615e-01 -5.190766108608180e-01 4.11344e-10 5.54234e-09 2 -4.671064850646229e-01 -4.671064845976832e-01 4.66940e-10 7.73117e-09 3 -7.332517623961237e-01 -7.332517633412401e-01 9.45116e-10 1.50869e-08 ----------------------------------------------------------------------------------------------------- 9 Al 1 4.059860940015211e-01 4.059860940551804e-01 5.36593e-11 7.40091e-09 2 -6.923756250637388e-01 -6.923756253301793e-01 2.66440e-10 1.92490e-09 3 5.338018276385424e-01 5.338018278324332e-01 1.93891e-10 6.11411e-10 ----------------------------------------------------------------------------------------------------- 10 Al 1 -5.812897729950884e-01 -5.812897719116062e-01 1.08348e-09 3.29154e-09 2 -4.532819722480021e-03 -4.532819640057664e-03 8.24224e-11 4.14234e-09 3 -1.377480917021438e-02 -1.377480945467365e-02 2.84459e-10 5.79810e-09 ----------------------------------------------------------------------------------------------------- 11 Al 1 -5.783128122502864e-01 -5.783128125112340e-01 2.60948e-10 4.89967e-09 2 -4.650327315977284e-01 -4.650327332758779e-01 1.67815e-09 5.94911e-09 3 4.859309252444774e-01 4.859309250539749e-01 1.90502e-10 2.45467e-09 ----------------------------------------------------------------------------------------------------- 12 Al 1 8.160121161871154e-01 8.160121161332928e-01 5.38226e-11 1.48614e-09 2 -2.417161084106496e-01 -2.417161083183244e-01 9.23252e-11 1.99196e-09 3 2.669821879946224e-01 2.669821880594081e-01 6.47857e-11 9.57082e-10 ----------------------------------------------------------------------------------------------------- 13 Al 1 4.420149454617537e-01 4.420149456449057e-01 1.83152e-10 4.76549e-09 2 -9.366058068706018e-01 -9.366058060613515e-01 8.09250e-10 5.88019e-09 3 -1.188033167397705e+00 -1.188033164441925e+00 2.95578e-09 6.24097e-09 ----------------------------------------------------------------------------------------------------- 14 Al 1 -7.281740221318356e-01 -7.281740223138691e-01 1.82033e-10 9.65994e-10 2 -2.623472003940480e-01 -2.623472004823069e-01 8.82588e-11 1.79487e-09 3 5.570426265312431e-01 5.570426264757394e-01 5.55037e-11 3.36105e-10 ----------------------------------------------------------------------------------------------------- 15 Al 1 1.071977125662734e+00 1.071977125260404e+00 4.02330e-10 5.24296e-09 2 -7.256127030127757e-01 -7.256127044198157e-01 1.40704e-09 2.86524e-09 3 5.189487776807145e-01 5.189487787620874e-01 1.08137e-09 3.66635e-09 ----------------------------------------------------------------------------------------------------- 16 Al 1 7.179579208801780e-01 7.179579203569805e-01 5.23197e-10 1.78229e-09 2 9.840760976050162e-01 9.840760952659662e-01 2.33905e-09 3.40226e-09 3 2.540841925211533e-01 2.540841897573428e-01 2.76381e-09 5.17123e-09 ----------------------------------------------------------------------------------------------------- 17 Al 1 3.923634530767419e-01 3.923634531459009e-01 6.91591e-11 1.58608e-09 2 6.384975019066501e-01 6.384975012811148e-01 6.25535e-10 6.36172e-10 3 -3.065614195204398e-01 -3.065614193275194e-01 1.92920e-10 5.19906e-09 ----------------------------------------------------------------------------------------------------- 18 Al 1 -8.555072845424682e-01 -8.555072833473600e-01 1.19511e-09 2.14893e-08 * 2 6.335565646270487e-01 6.335565669865811e-01 2.35953e-09 3.82209e-09 3 8.606030088346519e-01 8.606030084428538e-01 3.91798e-10 5.56861e-09 ----------------------------------------------------------------------------------------------------- 19 Al 1 3.158074057814636e-01 3.158074056453046e-01 1.36159e-10 7.83683e-10 2 7.263354706660332e-01 7.263354706779350e-01 1.19018e-11 1.18938e-08 3 -3.856094950871030e-01 -3.856094952502884e-01 1.63185e-10 5.54301e-10 ----------------------------------------------------------------------------------------------------- 20 Al 1 9.355252102209174e-01 9.355252105285865e-01 3.07669e-10 1.47309e-09 2 7.465679962986150e-01 7.465679963512446e-01 5.26296e-11 2.66332e-09 3 -1.138056326081469e+00 -1.138056326254090e+00 1.72621e-10 1.03143e-09 ----------------------------------------------------------------------------------------------------- 21 Al 1 -9.892062622951642e-01 -9.892062623521518e-01 5.69876e-11 6.06361e-09 2 6.661922788454003e-02 6.661922830188846e-02 4.17348e-10 1.98802e-09 3 6.445599122997926e-01 6.445599124658298e-01 1.66037e-10 4.58431e-09 ----------------------------------------------------------------------------------------------------- 22 Al 1 -2.918260855255171e-01 -2.918260854069014e-01 1.18616e-10 3.88940e-09 2 1.357797382379274e+00 1.357797383487017e+00 1.10774e-09 1.98036e-09 3 1.109370116350711e+00 1.109370116185143e+00 1.65568e-10 4.50245e-09 ----------------------------------------------------------------------------------------------------- 23 Al 1 -8.159447664856533e-01 -8.159447670013525e-01 5.15699e-10 1.62132e-09 2 6.665882940512989e-01 6.665882941122815e-01 6.09826e-11 1.27057e-08 3 -6.673944143305051e-01 -6.673944145771225e-01 2.46617e-10 7.65642e-10 ----------------------------------------------------------------------------------------------------- 24 Al 1 4.333656214761447e-01 4.333656221900669e-01 7.13922e-10 2.80871e-09 2 2.710666646358459e-01 2.710666647600574e-01 1.24212e-10 1.90616e-09 3 -8.986312382976163e-01 -8.986312384228602e-01 1.25244e-10 2.89489e-09 ----------------------------------------------------------------------------------------------------- 25 Al 1 -1.556645894178881e-01 -1.556645898740116e-01 4.56123e-10 2.69862e-09 2 -9.468994976009818e-01 -9.468994978561340e-01 2.55152e-10 3.25159e-09 3 2.141618920680995e-01 2.141618930597201e-01 9.91621e-10 3.46464e-09 ----------------------------------------------------------------------------------------------------- 26 Al 1 -7.924961102007894e-01 -7.924961123646341e-01 2.16384e-09 4.79413e-09 2 3.346175018882744e-01 3.346175007122136e-01 1.17606e-09 1.42120e-08 3 -4.879357774713516e-01 -4.879357771534633e-01 3.17888e-10 6.70626e-09 ----------------------------------------------------------------------------------------------------- 27 Al 1 2.829033986100881e-01 2.829033970116691e-01 1.59842e-09 3.36244e-08 * 2 -1.763302543843791e+00 -1.763302543933748e+00 8.99574e-11 2.96065e-09 3 1.808031996610338e-01 1.808031995112957e-01 1.49738e-10 6.57562e-09 ----------------------------------------------------------------------------------------------------- 28 Al 1 3.059718145592853e-01 3.059718144370648e-01 1.22221e-10 2.21108e-09 2 -1.586695069976844e-01 -1.586695068987810e-01 9.89034e-11 4.91372e-08 * 3 -6.241727145076710e-01 -6.241727144127941e-01 9.48769e-11 3.61660e-08 * ----------------------------------------------------------------------------------------------------- 29 Al 1 1.037838275904751e-01 1.037838279072203e-01 3.16745e-10 5.21232e-09 2 -6.216006127392223e-01 -6.216006152789458e-01 2.53972e-09 4.49680e-09 3 5.680803195027574e-01 5.680803200043211e-01 5.01564e-10 6.54384e-09 ----------------------------------------------------------------------------------------------------- 30 Al 1 -8.404883727170519e-01 -8.404883723600932e-01 3.56959e-10 2.55906e-09 2 -4.998127166352133e-01 -4.998127177686733e-01 1.13346e-09 4.67230e-09 3 2.282407607684787e-01 2.282407614237200e-01 6.55241e-10 9.34950e-09 ----------------------------------------------------------------------------------------------------- 31 Al 1 -4.698037798642387e-01 -4.698037786156216e-01 1.24862e-09 3.24091e-09 2 -6.436331868508829e-01 -6.436331852049203e-01 1.64596e-09 8.07573e-09 3 -7.707005686563212e-01 -7.707005687840117e-01 1.27691e-10 5.06712e-09 ----------------------------------------------------------------------------------------------------- 32 Al 1 5.929361514847392e-01 5.929361514950359e-01 1.02967e-11 3.91531e-09 2 1.416554018744656e-02 1.416553940819447e-02 7.79252e-10 3.91573e-09 3 -5.352427342517007e-01 -5.352427348712661e-01 6.19565e-10 1.11382e-08 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 32, direction = 2: |F_model - F_numer| error = ----------------------- = 5.50104e-08 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Cu | a0 = 3.61954307556 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 5.773038422029643e-01 5.773038421974891e-01 5.47518e-12 2.55923e-09 2 3.020199269552415e-01 3.020199270300168e-01 7.47752e-11 1.33927e-09 3 7.723750779543653e-01 7.723750780094745e-01 5.51091e-11 3.07230e-09 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -5.253980191866047e-01 -5.253980193128376e-01 1.26233e-10 8.56066e-09 2 -2.602108494823694e-01 -2.602108496187152e-01 1.36346e-10 3.93393e-09 3 -1.690124752912149e+00 -1.690124752674599e+00 2.37550e-10 5.67978e-08 * ----------------------------------------------------------------------------------------------------- 3 Cu 1 8.448077444830704e-01 8.448077449208544e-01 4.37784e-10 2.42205e-09 2 -6.260439484674376e-01 -6.260439483934724e-01 7.39652e-11 1.11261e-09 3 -1.121365183356143e+00 -1.121365182918036e+00 4.38107e-10 4.81441e-09 ----------------------------------------------------------------------------------------------------- 4 Cu 1 -2.340228134949085e-01 -2.340228138817976e-01 3.86889e-10 9.20988e-10 2 2.320121524436136e+00 2.320121524413765e+00 2.23710e-11 2.17038e-09 3 -9.226466890308873e-01 -9.226466882010905e-01 8.29797e-10 3.02378e-08 * ----------------------------------------------------------------------------------------------------- 5 Cu 1 -5.458122489734974e-01 -5.458122494404302e-01 4.66933e-10 1.48685e-08 2 4.105002470781918e-01 4.105002470709909e-01 7.20091e-12 1.05633e-08 3 3.910121337609773e-01 3.910121339918275e-01 2.30850e-10 1.83788e-09 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -3.357182339444847e-01 -3.357182337450674e-01 1.99417e-10 8.43459e-10 2 -9.291306653849590e-01 -9.291306653828153e-01 2.14373e-12 9.79498e-09 3 3.649261626908999e-01 3.649261627095676e-01 1.86677e-11 2.41265e-10 ----------------------------------------------------------------------------------------------------- 7 Cu 1 -4.102399058506962e-01 -4.102399058514254e-01 7.29250e-13 1.85412e-08 * 2 1.078771308157426e+00 1.078771308480999e+00 3.23572e-10 2.14844e-09 3 1.635507251865006e-01 1.635507249148294e-01 2.71671e-10 3.55032e-09 ----------------------------------------------------------------------------------------------------- 8 Cu 1 1.356948966158229e+00 1.356948965810571e+00 3.47658e-10 7.58110e-09 2 -5.500143988146653e-01 -5.500143988072891e-01 7.37621e-12 2.44525e-09 3 8.737714843174179e-01 8.737714835758821e-01 7.41536e-10 5.13975e-09 ----------------------------------------------------------------------------------------------------- 9 Cu 1 1.649685840532717e+00 1.649685840489711e+00 4.30056e-11 3.31743e-09 2 -3.111065736101867e-01 -3.111065731751113e-01 4.35075e-10 1.04559e-09 3 1.338526417496575e+00 1.338526417414182e+00 8.23928e-11 2.95090e-10 ----------------------------------------------------------------------------------------------------- 10 Cu 1 -5.239001065972709e-01 -5.239001066979817e-01 1.00711e-10 1.80368e-09 2 -1.228102631924544e+00 -1.228102632145100e+00 2.20556e-10 1.17027e-09 3 1.157290409315537e+00 1.157290409076547e+00 2.38990e-10 2.52258e-09 ----------------------------------------------------------------------------------------------------- 11 Cu 1 -2.877899565428463e+00 -2.877899565332976e+00 9.54876e-11 8.20200e-09 2 5.797750773697770e-01 5.797750763554922e-01 1.01428e-09 4.78581e-09 3 6.961584403711246e-01 6.961584440618679e-01 3.69074e-09 8.04942e-09 ----------------------------------------------------------------------------------------------------- 12 Cu 1 1.023503285743627e+00 1.023503284913465e+00 8.30162e-10 3.21152e-09 2 -7.604351529351547e-01 -7.604351525489549e-01 3.86200e-10 2.82273e-09 3 -5.104109894544404e-01 -5.104109892415148e-01 2.12926e-10 2.24193e-09 ----------------------------------------------------------------------------------------------------- 13 Cu 1 -2.930553309813170e-01 -2.930553315542520e-01 5.72935e-10 6.53951e-09 2 1.050747193549471e+00 1.050747193373403e+00 1.76069e-10 2.96890e-09 3 -2.141748705851698e+00 -2.141748703913817e+00 1.93788e-09 8.99491e-09 ----------------------------------------------------------------------------------------------------- 14 Cu 1 -8.996714666470266e-01 -8.996714666836531e-01 3.66265e-11 1.88666e-09 2 -9.220096050272393e-01 -9.220096043561947e-01 6.71045e-10 6.91226e-10 3 9.143288364081312e-01 9.143288365510173e-01 1.42886e-10 2.59510e-09 ----------------------------------------------------------------------------------------------------- 15 Cu 1 6.836757357654928e-01 6.836757358521056e-01 8.66128e-11 4.45594e-09 2 4.438795968522237e-01 4.438795962210554e-01 6.31168e-10 4.76752e-09 3 1.544480329012608e+00 1.544480328940592e+00 7.20153e-11 2.40406e-09 ----------------------------------------------------------------------------------------------------- 16 Cu 1 5.749960966250234e-01 5.749960965694915e-01 5.55319e-11 4.70676e-09 2 8.959296563318508e-01 8.959296557018991e-01 6.29952e-10 3.53760e-09 3 -1.778733416965635e+00 -1.778733417021069e+00 5.54332e-11 1.89170e-09 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -1.513805297100306e+00 -1.513805298229955e+00 1.12965e-09 8.39372e-09 2 -2.169038127072031e+00 -2.169038126804883e+00 2.67148e-10 3.18864e-09 3 6.169256719379690e-01 6.169256722525147e-01 3.14546e-10 7.22733e-10 ----------------------------------------------------------------------------------------------------- 18 Cu 1 1.651979080309737e+00 1.651979080363948e+00 5.42104e-11 8.80728e-09 2 2.666768592868907e+00 2.666768593016309e+00 1.47403e-10 1.97196e-09 3 -1.043535904281647e+00 -1.043535904704995e+00 4.23348e-10 4.01614e-09 ----------------------------------------------------------------------------------------------------- 19 Cu 1 1.344183120913054e+00 1.344183119246174e+00 1.66688e-09 5.96506e-09 2 -7.138274775570633e-01 -7.138274774640911e-01 9.29722e-11 5.67072e-09 3 6.853961111290738e-01 6.853961121478034e-01 1.01873e-09 1.18934e-08 ----------------------------------------------------------------------------------------------------- 20 Cu 1 -7.062673244862179e-01 -7.062673244424387e-01 4.37792e-11 2.81516e-09 2 1.402208559140781e+00 1.402208559231348e+00 9.05667e-11 3.23377e-08 * 3 1.004275358587462e+00 1.004275358981375e+00 3.93913e-10 3.83680e-09 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -8.881403001668053e-01 -8.881403004800046e-01 3.13199e-10 1.10527e-09 2 -9.377476791583784e-01 -9.377476789847690e-01 1.73609e-10 1.73178e-09 3 1.240037155136412e-01 1.240037167208134e-01 1.20717e-09 9.05292e-09 ----------------------------------------------------------------------------------------------------- 22 Cu 1 7.672053177944393e-01 7.672053190689523e-01 1.27451e-09 2.42409e-09 2 1.257297375388848e+00 1.257297376790562e+00 1.40171e-09 1.64060e-09 3 -1.085131011360618e+00 -1.085131011285463e+00 7.51557e-11 5.97172e-09 ----------------------------------------------------------------------------------------------------- 23 Cu 1 3.349828214326621e-01 3.349828204429713e-01 9.89691e-10 1.44785e-09 2 -5.686860072379977e-01 -5.686860065183175e-01 7.19680e-10 2.03460e-09 3 -1.684676478287360e-01 -1.684676487446838e-01 9.15948e-10 5.18453e-09 ----------------------------------------------------------------------------------------------------- 24 Cu 1 -1.825459035743526e+00 -1.825459035442693e+00 3.00833e-10 9.10568e-09 2 1.469226007187248e+00 1.469226007054813e+00 1.32435e-10 9.55788e-10 3 -5.390126714413008e-03 -5.390126567769114e-03 1.46644e-10 5.95577e-09 ----------------------------------------------------------------------------------------------------- 25 Cu 1 5.860123132046140e-01 5.860123125627786e-01 6.41835e-10 2.13703e-09 2 -5.611074648471088e-01 -5.611074642087199e-01 6.38389e-10 5.65485e-09 3 -9.778427274131914e-01 -9.778427283119301e-01 8.98739e-10 2.29821e-09 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -9.012847702020351e-01 -9.012847704923103e-01 2.90275e-10 2.31516e-09 2 -9.417317455939279e-01 -9.417317450488256e-01 5.45102e-10 2.44069e-09 3 1.879918536293093e+00 1.879918535776138e+00 5.16955e-10 9.16026e-09 ----------------------------------------------------------------------------------------------------- 27 Cu 1 2.237556187785095e+00 2.237556187830700e+00 4.56044e-11 6.48400e-10 2 -8.226138902795032e-01 -8.226138900980310e-01 1.81472e-10 2.00794e-07 * 3 -1.012042291514021e+00 -1.012042291000391e+00 5.13630e-10 2.40178e-09 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -4.221034532815006e-02 -4.221034523662337e-02 9.15267e-11 1.93945e-09 2 5.393843821661964e-01 5.393843820936401e-01 7.25563e-11 3.34926e-10 3 -6.852196123001431e-01 -6.852196124096859e-01 1.09543e-10 4.37780e-10 ----------------------------------------------------------------------------------------------------- 29 Cu 1 5.916938505720833e-01 5.916938501435347e-01 4.28549e-10 5.43674e-09 2 2.896544648221495e-01 2.896544648017821e-01 2.03673e-11 5.93783e-09 3 2.349123020540789e+00 2.349123019594389e+00 9.46399e-10 5.58270e-09 ----------------------------------------------------------------------------------------------------- 30 Cu 1 4.965430765961565e-01 4.965430767286888e-01 1.32532e-10 5.69743e-09