element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC24_5_ab3c_2c Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['6.9086', '1.1172017', '0.98455548', '77.5773', '0.010641679', '0.53360505', '0.60744634', '0.31325195', '0.6755573', '0.64374429', '0.65354344', '0.64086801', '0.21786432', '0.017112973', '0.27397605', '0.0079509819', '0.99712168', '0.7624509', '0.31369043', '0.13088159', '0.4325114'] Parameter values for parameter set 1: ['7.0564', '1.1713622', '0.96143926', '63.6435', '0.057988248', '0.78805242', '0.79734722', '0.078012218', '0.44051735', '0.42118786', '0.057064074', '0.79602423', '0.30396283', '0.30104058', '0.23891328', '0.20477451', '0.99884839', '0.78050211', '0.39343957', '0.1821394', '0.36887475'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0.01064168 0. ] [0. 0.53360505 0.5 ] [0.39255366 0.31325195 0.3244427 ] [0.35625571 0.65354344 0.35913199] [0.78213568 0.01711297 0.72602395] [0.99204902 0.99712168 0.2375491 ] [0.68630957 0.13088159 0.5674886 ]] spacegroup = 5 cell = [[6.9086, 0, 0], [0, 7.7183, 0], [1.4632400856022, 0, 6.6426479706429]] ========================================= Step Time Energy fmax BFGS: 0 14:48:05 -151.620947 6.386008 BFGS: 1 14:48:06 -152.815194 32.861507 BFGS: 2 14:48:07 -152.392135 6.773085 BFGS: 3 14:48:07 -154.129418 16.411675 BFGS: 4 14:48:08 -152.043242 12.229361 BFGS: 5 14:48:08 -154.108358 3.526059 BFGS: 6 14:48:08 -153.926989 9.771944 BFGS: 7 14:48:08 -154.734477 10.901354 BFGS: 8 14:48:08 -155.054404 16.994586 BFGS: 9 14:48:08 -155.326416 9.113490 BFGS: 10 14:48:09 -155.814733 6.511299 BFGS: 11 14:48:09 -155.943868 2.695407 BFGS: 12 14:48:09 -156.009514 3.020737 BFGS: 13 14:48:09 -156.051766 1.534646 BFGS: 14 14:48:10 -156.100927 0.552201 BFGS: 15 14:48:10 -156.119181 1.032531 BFGS: 16 14:48:10 -156.138414 1.738587 BFGS: 17 14:48:10 -156.176667 2.593132 BFGS: 18 14:48:11 -156.215257 2.908536 BFGS: 19 14:48:11 -156.250455 2.864535 BFGS: 20 14:48:11 -156.287183 2.282073 BFGS: 21 14:48:11 -156.324251 1.281954 BFGS: 22 14:48:11 -156.351549 0.517118 BFGS: 23 14:48:12 -156.362001 0.684743 BFGS: 24 14:48:12 -156.379538 0.463110 BFGS: 25 14:48:12 -156.389924 0.315736 BFGS: 26 14:48:12 -156.406255 0.177775 BFGS: 27 14:48:12 -156.414673 0.187454 BFGS: 28 14:48:12 -156.422096 0.186124 BFGS: 29 14:48:12 -156.429123 0.129533 BFGS: 30 14:48:12 -156.433383 0.258694 BFGS: 31 14:48:13 -156.435337 0.141166 BFGS: 32 14:48:13 -156.436602 0.089362 BFGS: 33 14:48:13 -156.438028 0.088671 BFGS: 34 14:48:13 -156.440497 0.110831 BFGS: 35 14:48:13 -156.442262 0.126165 BFGS: 36 14:48:13 -156.443663 0.105355 BFGS: 37 14:48:13 -156.444759 0.108151 BFGS: 38 14:48:13 -156.446323 0.149302 BFGS: 39 14:48:13 -156.448809 0.334494 BFGS: 40 14:48:13 -156.452720 0.497032 BFGS: 41 14:48:13 -156.456869 0.533007 BFGS: 42 14:48:13 -156.461423 0.377139 BFGS: 43 14:48:13 -156.462678 0.169254 BFGS: 44 14:48:13 -156.463729 0.051051 BFGS: 45 14:48:13 -156.464755 0.125959 BFGS: 46 14:48:14 -156.465224 0.153533 BFGS: 47 14:48:14 -156.465778 0.096583 BFGS: 48 14:48:14 -156.465898 0.038269 BFGS: 49 14:48:15 -156.465906 0.020662 BFGS: 50 14:48:15 -156.465905 0.019381 BFGS: 51 14:48:15 -156.465915 0.020782 BFGS: 52 14:48:16 -156.465943 0.018163 BFGS: 53 14:48:16 -156.465993 0.017308 BFGS: 54 14:48:17 -156.466066 0.027350 BFGS: 55 14:48:17 -156.466192 0.038920 BFGS: 56 14:48:17 -156.466418 0.046908 BFGS: 57 14:48:17 -156.466728 0.043188 BFGS: 58 14:48:18 -156.467115 0.029064 BFGS: 59 14:48:18 -156.467347 0.026712 BFGS: 60 14:48:18 -156.467396 0.034225 BFGS: 61 14:48:19 -156.467400 0.032025 BFGS: 62 14:48:19 -156.467397 0.022445 BFGS: 63 14:48:19 -156.467394 0.009329 BFGS: 64 14:48:19 -156.467399 0.006151 BFGS: 65 14:48:19 -156.467411 0.006725 BFGS: 66 14:48:19 -156.467420 0.007036 BFGS: 67 14:48:19 -156.467430 0.007271 BFGS: 68 14:48:19 -156.467446 0.007328 BFGS: 69 14:48:19 -156.467464 0.009159 BFGS: 70 14:48:19 -156.467475 0.011039 BFGS: 71 14:48:19 -156.467468 0.007647 BFGS: 72 14:48:19 -156.467454 0.005520 BFGS: 73 14:48:19 -156.467448 0.005657 BFGS: 74 14:48:19 -156.467450 0.009217 BFGS: 75 14:48:20 -156.467467 0.013634 BFGS: 76 14:48:20 -156.467509 0.014686 BFGS: 77 14:48:20 -156.467562 0.009324 BFGS: 78 14:48:20 -156.467591 0.002758 BFGS: 79 14:48:20 -156.467596 0.000259 BFGS: 80 14:48:20 -156.467596 0.000033 BFGS: 81 14:48:20 -156.467596 0.000012 BFGS: 82 14:48:20 -156.467596 0.000005 BFGS: 83 14:48:20 -156.467596 0.000001 BFGS: 84 14:48:20 -156.467596 0.000001 BFGS: 85 14:48:20 -156.467596 0.000000 BFGS: 86 14:48:20 -156.467596 0.000000 BFGS: 87 14:48:20 -156.467596 0.000000 BFGS: 88 14:48:20 -156.467596 0.000000 Minimization converged after 88 steps. Maximum force component: 7.56143374022094e-09 eV/Angstrom Maximum stress component: 6.424605487917588e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 6.50711032e-02 2.24935725e-35] [5.00000000e-01 5.65071103e-01 2.16111028e-18] [1.46261079e-16 5.46765508e-01 5.00000000e-01] [5.00000000e-01 4.67655078e-02 5.00000000e-01] [3.91673246e-01 3.05038426e-01 2.76251094e-01] [6.08326754e-01 3.05038426e-01 7.23748906e-01] [8.91673246e-01 8.05038426e-01 2.76251094e-01] [1.08326754e-01 8.05038426e-01 7.23748906e-01] [3.53281356e-01 6.42551439e-01 3.79405893e-01] [6.46718644e-01 6.42551439e-01 6.20594107e-01] [8.53281356e-01 1.42551439e-01 3.79405893e-01] [1.46718644e-01 1.42551439e-01 6.20594107e-01] [7.82255088e-01 3.54391877e-03 7.32624357e-01] [2.17744912e-01 3.54391877e-03 2.67375643e-01] [2.82255088e-01 5.03543919e-01 7.32624357e-01] [7.17744912e-01 5.03543919e-01 2.67375643e-01] [9.90770895e-01 9.97154037e-01 2.30025852e-01] [9.22910486e-03 9.97154037e-01 7.69974148e-01] [4.90770895e-01 4.97154037e-01 2.30025852e-01] [5.09229105e-01 4.97154037e-01 7.69974148e-01] [6.78342116e-01 1.29828871e-01 5.90495207e-01] [3.21657884e-01 1.29828871e-01 4.09504793e-01] [1.78342116e-01 6.29828871e-01 5.90495207e-01] [8.21657884e-01 6.29828871e-01 4.09504793e-01]] cellpar = Cell([[6.816173300352213, 3.672269040083073e-18, 0.07682517171113627], [4.1331464047119625e-18, 7.562721404805448, -4.120815634656942e-18], [1.5179728317186783, -2.7990777089250967e-18, 6.438710017701952]]) forces = [[-1.27003171e-28 -2.32387025e-10 1.26624271e-28] [-1.27003171e-28 -2.32387025e-10 1.26624271e-28] [-7.78014625e-28 -1.42359048e-09 7.75693507e-28] [-7.78014625e-28 -1.42359048e-09 7.75693507e-28] [ 6.80760083e-10 1.13673037e-09 -2.35046753e-11] [-6.80760083e-10 1.13673037e-09 2.35046753e-11] [ 6.80760083e-10 1.13673037e-09 -2.35046753e-11] [-6.80760083e-10 1.13673037e-09 2.35046753e-11] [-9.59816600e-10 1.46055255e-09 8.03491513e-10] [ 9.59816600e-10 1.46055255e-09 -8.03491513e-10] [-9.59816600e-10 1.46055255e-09 8.03491513e-10] [ 9.59816600e-10 1.46055255e-09 -8.03491513e-10] [-8.93287329e-10 1.81197582e-10 -5.22485510e-10] [ 8.93287329e-10 1.81197582e-10 5.22485510e-10] [-8.93287329e-10 1.81197582e-10 -5.22485510e-10] [ 8.93287329e-10 1.81197582e-10 5.22485510e-10] [-1.32190613e-09 -8.97428089e-10 1.19339108e-09] [ 1.32190613e-09 -8.97428089e-10 -1.19339108e-09] [-1.32190613e-09 -8.97428089e-10 1.19339108e-09] [ 1.32190613e-09 -8.97428089e-10 -1.19339108e-09] [ 7.56143374e-09 -1.05306672e-09 1.21942547e-09] [-7.56143374e-09 -1.05306672e-09 -1.21942547e-09] [ 7.56143374e-09 -1.05306672e-09 1.21942547e-09] [-7.56143374e-09 -1.05306672e-09 -1.21942547e-09]] stress = [-6.42460549e-11 2.64587372e-11 3.36569931e-11 3.05183517e-29 -6.34288554e-11 5.64076585e-29] energy per atom = -6.423476544760482 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0.05798825 0. ] [0. 0.78805242 0.5 ] [0.20265278 0.07801222 0.55948265] [0.57881214 0.05706407 0.20397577] [0.69603717 0.30104058 0.76108672] [0.79522549 0.99884839 0.21949789] [0.60656043 0.1821394 0.63112525]] spacegroup = 5 cell = [[7.0564, 0, 0], [0, 8.2656, 0], [3.0119239771333, 0, 6.0790657543713]] ========================================= Step Time Energy fmax BFGS: 0 14:48:24 -154.968665 2.735796 BFGS: 1 14:48:24 -155.419399 1.452519 BFGS: 2 14:48:25 -156.301474 15.037497 BFGS: 3 14:48:25 -156.090437 11.277951 BFGS: 4 14:48:25 -153.397169 9.464727 BFGS: 5 14:48:26 -154.930339 25.089901 BFGS: 6 14:48:26 -155.981943 3.128127 BFGS: 7 14:48:26 -156.699562 3.159244 BFGS: 8 14:48:27 -156.694805 11.284583 BFGS: 9 14:48:27 -156.721163 2.306299 BFGS: 10 14:48:27 -156.813602 3.090889 BFGS: 11 14:48:28 -156.864852 2.297987 BFGS: 12 14:48:28 -156.830805 10.041890 BFGS: 13 14:48:28 -156.893444 1.277048 BFGS: 14 14:48:28 -156.905562 0.698736 BFGS: 15 14:48:29 -156.937040 4.165533 BFGS: 16 14:48:29 -156.958183 2.343055 BFGS: 17 14:48:29 -157.001717 0.846979 BFGS: 18 14:48:30 -157.038617 0.482652 BFGS: 19 14:48:30 -157.047566 1.807996 BFGS: 20 14:48:31 -157.064124 1.138252 BFGS: 21 14:48:31 -157.074353 1.280695 BFGS: 22 14:48:31 -157.090580 1.175014 BFGS: 23 14:48:31 -157.097368 0.701395 BFGS: 24 14:48:32 -157.108893 2.339446 BFGS: 25 14:48:32 -157.113313 1.526113 BFGS: 26 14:48:32 -157.125037 0.317683 BFGS: 27 14:48:32 -157.128722 0.326717 BFGS: 28 14:48:33 -157.131450 0.395916 BFGS: 29 14:48:33 -157.133768 0.311535 BFGS: 30 14:48:33 -157.135518 0.129515 BFGS: 31 14:48:33 -157.136671 0.134834 BFGS: 32 14:48:34 -157.137668 0.187178 BFGS: 33 14:48:34 -157.138708 0.143135 BFGS: 34 14:48:34 -157.139875 0.121707 BFGS: 35 14:48:34 -157.141350 0.201972 BFGS: 36 14:48:35 -157.143425 0.328397 BFGS: 37 14:48:35 -157.146382 0.375572 BFGS: 38 14:48:35 -157.150165 0.279571 BFGS: 39 14:48:35 -157.154135 0.132043 BFGS: 40 14:48:35 -157.158122 0.206345 BFGS: 41 14:48:36 -157.162149 0.366470 BFGS: 42 14:48:36 -157.166185 0.383398 BFGS: 43 14:48:36 -157.169925 0.288069 BFGS: 44 14:48:36 -157.172865 0.114496 BFGS: 45 14:48:36 -157.174265 0.066812 BFGS: 46 14:48:36 -157.175802 0.120700 BFGS: 47 14:48:37 -157.177701 0.147072 BFGS: 48 14:48:37 -157.180753 0.158526 BFGS: 49 14:48:37 -157.184059 0.159597 BFGS: 50 14:48:37 -157.187320 0.253682 BFGS: 51 14:48:37 -157.191169 0.317858 BFGS: 52 14:48:38 -157.193687 0.470597 BFGS: 53 14:48:38 -157.196506 0.475727 BFGS: 54 14:48:38 -157.199181 0.425956 BFGS: 55 14:48:38 -157.201588 0.319499 BFGS: 56 14:48:38 -157.203517 0.169740 BFGS: 57 14:48:38 -157.204642 0.046426 BFGS: 58 14:48:39 -157.205100 0.084388 BFGS: 59 14:48:39 -157.205491 0.133139 BFGS: 60 14:48:39 -157.205667 0.107154 BFGS: 61 14:48:39 -157.205808 0.062661 BFGS: 62 14:48:40 -157.205908 0.057460 BFGS: 63 14:48:40 -157.206037 0.116560 BFGS: 64 14:48:40 -157.206294 0.179638 BFGS: 65 14:48:40 -157.206833 0.161298 BFGS: 66 14:48:40 -157.208346 0.158229 BFGS: 67 14:48:41 -157.209572 0.204729 BFGS: 68 14:48:41 -157.210638 0.063429 BFGS: 69 14:48:41 -157.211992 0.043538 BFGS: 70 14:48:41 -157.212146 0.046886 BFGS: 71 14:48:42 -157.212260 0.037698 BFGS: 72 14:48:42 -157.212356 0.056006 BFGS: 73 14:48:42 -157.212496 0.048344 BFGS: 74 14:48:42 -157.212702 0.063762 BFGS: 75 14:48:42 -157.212903 0.043874 BFGS: 76 14:48:42 -157.213046 0.040701 BFGS: 77 14:48:43 -157.213100 0.015824 BFGS: 78 14:48:43 -157.213129 0.016454 BFGS: 79 14:48:43 -157.213136 0.017351 BFGS: 80 14:48:43 -157.213140 0.018961 BFGS: 81 14:48:43 -157.213141 0.019402 BFGS: 82 14:48:44 -157.213142 0.031474 BFGS: 83 14:48:44 -157.213147 0.041322 BFGS: 84 14:48:44 -157.213159 0.041831 BFGS: 85 14:48:44 -157.213173 0.023759 BFGS: 86 14:48:45 -157.213187 0.005904 BFGS: 87 14:48:45 -157.213194 0.001184 BFGS: 88 14:48:45 -157.213196 0.000888 BFGS: 89 14:48:45 -157.213196 0.000838 BFGS: 90 14:48:46 -157.213196 0.000802 BFGS: 91 14:48:46 -157.213195 0.000798 BFGS: 92 14:48:46 -157.213195 0.000790 BFGS: 93 14:48:46 -157.213195 0.000786 BFGS: 94 14:48:46 -157.213195 0.000780 BFGS: 95 14:48:47 -157.213195 0.000800 BFGS: 96 14:48:47 -157.213195 0.001053 BFGS: 97 14:48:47 -157.213194 0.001458 BFGS: 98 14:48:48 -157.213194 0.002029 BFGS: 99 14:48:48 -157.213195 0.002560 BFGS: 100 14:48:48 -157.213198 0.002468 BFGS: 101 14:48:48 -157.213201 0.001374 BFGS: 102 14:48:48 -157.213203 0.000301 BFGS: 103 14:48:49 -157.213203 0.000012 BFGS: 104 14:48:49 -157.213203 0.000004 BFGS: 105 14:48:49 -157.213203 0.000000 BFGS: 106 14:48:49 -157.213203 0.000000 BFGS: 107 14:48:49 -157.213203 0.000000 BFGS: 108 14:48:50 -157.213203 0.000000 Minimization converged after 108 steps. Maximum force component: 4.929540651077154e-09 eV/Angstrom Maximum stress component: 1.0811809241168351e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.67665166e-35 7.09523341e-02 0.00000000e+00] [5.00000000e-01 5.70952334e-01 1.35416102e-17] [1.00000000e+00 7.76030646e-01 5.00000000e-01] [5.00000000e-01 2.76030646e-01 5.00000000e-01] [2.04093807e-01 8.67229058e-02 5.71992403e-01] [7.95906193e-01 8.67229058e-02 4.28007597e-01] [7.04093807e-01 5.86722906e-01 5.71992403e-01] [2.95906193e-01 5.86722906e-01 4.28007597e-01] [5.80759447e-01 4.71183296e-02 2.20703376e-01] [4.19240553e-01 4.71183296e-02 7.79296624e-01] [8.07594467e-02 5.47118330e-01 2.20703376e-01] [9.19240553e-01 5.47118330e-01 7.79296624e-01] [6.81737885e-01 3.00231165e-01 7.58508511e-01] [3.18262115e-01 3.00231165e-01 2.41491489e-01] [1.81737885e-01 8.00231165e-01 7.58508511e-01] [8.18262115e-01 8.00231165e-01 2.41491489e-01] [7.99093400e-01 9.99165779e-01 2.21924350e-01] [2.00906600e-01 9.99165779e-01 7.78075650e-01] [2.99093400e-01 4.99165779e-01 2.21924350e-01] [7.00906600e-01 4.99165779e-01 7.78075650e-01] [6.01335544e-01 1.83395326e-01 6.31142736e-01] [3.98664456e-01 1.83395326e-01 3.68857264e-01] [1.01335544e-01 6.83395326e-01 6.31142736e-01] [8.98664456e-01 6.83395326e-01 3.68857264e-01]] cellpar = Cell([[7.195295417203406, 9.35361676384179e-18, 0.3289398109845161], [1.0799332332808625e-17, 7.986040013675874, 1.5791732022217878e-17], [3.361530305872316, 1.5713597726936954e-17, 6.3026287348400825]]) forces = [[ 2.12670620e-27 1.57268619e-09 3.10985656e-27] [ 2.12670620e-27 1.57268619e-09 3.10985656e-27] [ 1.24987537e-27 9.24275168e-10 1.82767751e-27] [ 1.24987537e-27 9.24275168e-10 1.82767751e-27] [-1.43688654e-09 5.02347130e-11 7.36492799e-11] [ 1.43688654e-09 5.02347130e-11 -7.36492799e-11] [-1.43688654e-09 5.02347130e-11 7.36492799e-11] [ 1.43688654e-09 5.02347130e-11 -7.36492799e-11] [ 1.69140145e-11 5.74052064e-10 -5.49208914e-10] [-1.69140145e-11 5.74052064e-10 5.49208914e-10] [ 1.69140145e-11 5.74052064e-10 -5.49208914e-10] [-1.69140145e-11 5.74052064e-10 5.49208914e-10] [ 4.12194714e-11 -4.31934467e-09 4.10244046e-11] [-4.12194714e-11 -4.31934467e-09 -4.10244046e-11] [ 4.12194714e-11 -4.31934467e-09 4.10244046e-11] [-4.12194714e-11 -4.31934467e-09 -4.10244046e-11] [ 1.96653000e-09 1.50866894e-10 -4.75674812e-10] [-1.96653000e-09 1.50866894e-10 4.75674812e-10] [ 1.96653000e-09 1.50866894e-10 -4.75674812e-10] [-1.96653000e-09 1.50866894e-10 4.75674812e-10] [ 4.92954065e-09 2.29571916e-09 -1.07658091e-09] [-4.92954065e-09 2.29571916e-09 1.07658091e-09] [ 4.92954065e-09 2.29571916e-09 -1.07658091e-09] [-4.92954065e-09 2.29571916e-09 1.07658091e-09]] stress = [-1.08118092e-10 -4.81164240e-11 1.27120223e-11 1.85799638e-29 -1.10376865e-12 7.29585246e-29] energy per atom = -6.454543513616605 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1