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 11:56:21 -151.620947 6.3860 BFGS: 1 11:56:21 -152.815194 32.8615 BFGS: 2 11:56:21 -152.392135 6.7731 BFGS: 3 11:56:21 -154.129418 16.4117 BFGS: 4 11:56:21 -152.043242 12.2294 BFGS: 5 11:56:22 -154.108358 3.5261 BFGS: 6 11:56:22 -153.926989 9.7719 BFGS: 7 11:56:22 -154.734477 10.9014 BFGS: 8 11:56:22 -155.054404 16.9946 BFGS: 9 11:56:22 -155.326416 9.1135 BFGS: 10 11:56:22 -155.814733 6.5113 BFGS: 11 11:56:22 -155.943868 2.6954 BFGS: 12 11:56:22 -156.009514 3.0207 BFGS: 13 11:56:22 -156.051766 1.5346 BFGS: 14 11:56:22 -156.100927 0.5522 BFGS: 15 11:56:22 -156.119181 1.0325 BFGS: 16 11:56:22 -156.138414 1.7386 BFGS: 17 11:56:22 -156.176667 2.5931 BFGS: 18 11:56:22 -156.215257 2.9085 BFGS: 19 11:56:22 -156.250455 2.8645 BFGS: 20 11:56:23 -156.287183 2.2821 BFGS: 21 11:56:23 -156.324251 1.2820 BFGS: 22 11:56:23 -156.351549 0.5171 BFGS: 23 11:56:23 -156.362001 0.6847 BFGS: 24 11:56:23 -156.379538 0.4631 BFGS: 25 11:56:23 -156.389924 0.3157 BFGS: 26 11:56:23 -156.406255 0.1778 BFGS: 27 11:56:23 -156.414673 0.1875 BFGS: 28 11:56:23 -156.422096 0.1861 BFGS: 29 11:56:23 -156.429123 0.1295 BFGS: 30 11:56:23 -156.433383 0.2587 BFGS: 31 11:56:23 -156.435337 0.1412 BFGS: 32 11:56:23 -156.436602 0.0894 BFGS: 33 11:56:23 -156.438028 0.0887 BFGS: 34 11:56:23 -156.440497 0.1108 BFGS: 35 11:56:23 -156.442262 0.1262 BFGS: 36 11:56:23 -156.443663 0.1054 BFGS: 37 11:56:23 -156.444759 0.1082 BFGS: 38 11:56:23 -156.446323 0.1493 BFGS: 39 11:56:23 -156.448809 0.3345 BFGS: 40 11:56:23 -156.452720 0.4970 BFGS: 41 11:56:23 -156.456869 0.5330 BFGS: 42 11:56:23 -156.461423 0.3771 BFGS: 43 11:56:23 -156.462678 0.1693 BFGS: 44 11:56:23 -156.463729 0.0511 BFGS: 45 11:56:23 -156.464755 0.1260 BFGS: 46 11:56:23 -156.465224 0.1535 BFGS: 47 11:56:24 -156.465778 0.0966 BFGS: 48 11:56:24 -156.465898 0.0383 BFGS: 49 11:56:24 -156.465906 0.0207 BFGS: 50 11:56:24 -156.465905 0.0194 BFGS: 51 11:56:24 -156.465915 0.0208 BFGS: 52 11:56:24 -156.465943 0.0182 BFGS: 53 11:56:24 -156.465993 0.0173 BFGS: 54 11:56:24 -156.466066 0.0273 BFGS: 55 11:56:24 -156.466192 0.0389 BFGS: 56 11:56:24 -156.466418 0.0469 BFGS: 57 11:56:24 -156.466728 0.0432 BFGS: 58 11:56:24 -156.467115 0.0291 BFGS: 59 11:56:24 -156.467347 0.0267 BFGS: 60 11:56:24 -156.467396 0.0342 BFGS: 61 11:56:25 -156.467400 0.0320 BFGS: 62 11:56:25 -156.467397 0.0224 BFGS: 63 11:56:25 -156.467394 0.0093 BFGS: 64 11:56:25 -156.467399 0.0062 BFGS: 65 11:56:25 -156.467411 0.0067 BFGS: 66 11:56:25 -156.467420 0.0070 BFGS: 67 11:56:26 -156.467430 0.0073 BFGS: 68 11:56:26 -156.467446 0.0073 BFGS: 69 11:56:26 -156.467464 0.0092 BFGS: 70 11:56:26 -156.467475 0.0110 BFGS: 71 11:56:27 -156.467468 0.0076 BFGS: 72 11:56:27 -156.467454 0.0055 BFGS: 73 11:56:27 -156.467448 0.0057 BFGS: 74 11:56:27 -156.467450 0.0092 BFGS: 75 11:56:28 -156.467467 0.0136 BFGS: 76 11:56:28 -156.467509 0.0147 BFGS: 77 11:56:28 -156.467562 0.0093 BFGS: 78 11:56:29 -156.467591 0.0028 BFGS: 79 11:56:29 -156.467596 0.0003 BFGS: 80 11:56:29 -156.467596 0.0000 BFGS: 81 11:56:29 -156.467596 0.0000 BFGS: 82 11:56:30 -156.467596 0.0000 BFGS: 83 11:56:30 -156.467596 0.0000 BFGS: 84 11:56:30 -156.467596 0.0000 BFGS: 85 11:56:30 -156.467596 0.0000 BFGS: 86 11:56:31 -156.467596 0.0000 BFGS: 87 11:56:31 -156.467596 0.0000 BFGS: 88 11:56:31 -156.467596 0.0000 Minimization converged after 88 steps. Maximum force component: 7.54505466318211e-09 eV/Angstrom Maximum stress component: 5.5526908519658125e-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 = [[3.53191200e-35 6.50711032e-02 1.49957150e-35] [5.00000000e-01 5.65071103e-01 0.00000000e+00] [3.28941783e-17 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] [9.22910485e-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([[6.8161733003934755, -3.486945490421696e-18, 0.07682517171009676], [-3.964798391916163e-18, 7.562721404857946, 1.9028070803153517e-18], [1.5179728317271861, 9.016566719040622e-19, 6.438710017709588]]) forces = [[ 6.07384599e-29 -1.15856597e-10 -2.91499239e-29] [ 6.07384599e-29 -1.15856597e-10 -2.91499239e-29] [ 8.55752079e-28 -1.63231870e-09 -4.10697078e-28] [ 8.55752079e-28 -1.63231870e-09 -4.10697078e-28] [ 7.03585851e-10 1.07055684e-09 7.01248236e-11] [-7.03585851e-10 1.07055684e-09 -7.01248236e-11] [ 7.03585851e-10 1.07055684e-09 7.01248236e-11] [-7.03585851e-10 1.07055684e-09 -7.01248236e-11] [-9.89931857e-10 1.52118354e-09 6.82014786e-10] [ 9.89931857e-10 1.52118354e-09 -6.82014786e-10] [-9.89931857e-10 1.52118354e-09 6.82014786e-10] [ 9.89931857e-10 1.52118354e-09 -6.82014786e-10] [-1.00090364e-09 1.73574325e-10 -4.98719476e-10] [ 1.00090364e-09 1.73574325e-10 4.98719476e-10] [-1.00090364e-09 1.73574325e-10 -4.98719476e-10] [ 1.00090364e-09 1.73574325e-10 4.98719476e-10] [-1.03771848e-09 -8.02778338e-10 1.37304679e-09] [ 1.03771848e-09 -8.02778338e-10 -1.37304679e-09] [-1.03771848e-09 -8.02778338e-10 1.37304679e-09] [ 1.03771848e-09 -8.02778338e-10 -1.37304679e-09] [ 7.54505466e-09 -1.08845390e-09 1.36942248e-09] [-7.54505466e-09 -1.08845390e-09 -1.36942248e-09] [ 7.54505466e-09 -1.08845390e-09 1.36942248e-09] [-7.54505466e-09 -1.08845390e-09 -1.36942248e-09]] stress = [-5.46381270e-11 2.43703744e-11 2.99257543e-11 -5.53281912e-27 -5.55269085e-11 1.01714617e-26] energy per atom = -6.42347654475637 =============================================== ==== 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 11:56:36 -154.968665 2.7358 BFGS: 1 11:56:36 -155.419399 1.4525 BFGS: 2 11:56:37 -156.301474 15.0375 BFGS: 3 11:56:37 -156.090437 11.2780 BFGS: 4 11:56:37 -153.397169 9.4647 BFGS: 5 11:56:37 -154.930339 25.0899 BFGS: 6 11:56:38 -155.981943 3.1281 BFGS: 7 11:56:38 -156.699562 3.1592 BFGS: 8 11:56:38 -156.694805 11.2846 BFGS: 9 11:56:38 -156.721163 2.3063 BFGS: 10 11:56:38 -156.813602 3.0909 BFGS: 11 11:56:38 -156.864852 2.2980 BFGS: 12 11:56:38 -156.830805 10.0419 BFGS: 13 11:56:39 -156.893444 1.2770 BFGS: 14 11:56:39 -156.905562 0.6987 BFGS: 15 11:56:39 -156.937040 4.1655 BFGS: 16 11:56:39 -156.958183 2.3431 BFGS: 17 11:56:39 -157.001717 0.8470 BFGS: 18 11:56:39 -157.038617 0.4827 BFGS: 19 11:56:39 -157.047566 1.8080 BFGS: 20 11:56:39 -157.064124 1.1383 BFGS: 21 11:56:39 -157.074353 1.2807 BFGS: 22 11:56:39 -157.090580 1.1750 BFGS: 23 11:56:39 -157.097368 0.7014 BFGS: 24 11:56:39 -157.108893 2.3394 BFGS: 25 11:56:39 -157.113313 1.5261 BFGS: 26 11:56:40 -157.125037 0.3177 BFGS: 27 11:56:40 -157.128722 0.3267 BFGS: 28 11:56:40 -157.131450 0.3959 BFGS: 29 11:56:40 -157.133768 0.3115 BFGS: 30 11:56:40 -157.135518 0.1295 BFGS: 31 11:56:40 -157.136671 0.1348 BFGS: 32 11:56:41 -157.137668 0.1872 BFGS: 33 11:56:41 -157.138708 0.1431 BFGS: 34 11:56:41 -157.139875 0.1217 BFGS: 35 11:56:41 -157.141350 0.2020 BFGS: 36 11:56:42 -157.143425 0.3284 BFGS: 37 11:56:42 -157.146382 0.3756 BFGS: 38 11:56:42 -157.150165 0.2796 BFGS: 39 11:56:42 -157.154135 0.1320 BFGS: 40 11:56:43 -157.158122 0.2063 BFGS: 41 11:56:43 -157.162149 0.3665 BFGS: 42 11:56:43 -157.166185 0.3834 BFGS: 43 11:56:43 -157.169925 0.2881 BFGS: 44 11:56:44 -157.172865 0.1145 BFGS: 45 11:56:44 -157.174265 0.0668 BFGS: 46 11:56:44 -157.175802 0.1207 BFGS: 47 11:56:44 -157.177701 0.1471 BFGS: 48 11:56:45 -157.180753 0.1585 BFGS: 49 11:56:45 -157.184059 0.1596 BFGS: 50 11:56:45 -157.187320 0.2537 BFGS: 51 11:56:45 -157.191169 0.3179 BFGS: 52 11:56:45 -157.193687 0.4706 BFGS: 53 11:56:46 -157.196506 0.4757 BFGS: 54 11:56:46 -157.199181 0.4260 BFGS: 55 11:56:46 -157.201588 0.3195 BFGS: 56 11:56:46 -157.203517 0.1697 BFGS: 57 11:56:46 -157.204642 0.0464 BFGS: 58 11:56:47 -157.205100 0.0844 BFGS: 59 11:56:47 -157.205491 0.1331 BFGS: 60 11:56:47 -157.205667 0.1072 BFGS: 61 11:56:47 -157.205808 0.0627 BFGS: 62 11:56:47 -157.205908 0.0575 BFGS: 63 11:56:47 -157.206037 0.1166 BFGS: 64 11:56:48 -157.206294 0.1796 BFGS: 65 11:56:48 -157.206833 0.1613 BFGS: 66 11:56:48 -157.208346 0.1582 BFGS: 67 11:56:48 -157.209572 0.2047 BFGS: 68 11:56:48 -157.210638 0.0634 BFGS: 69 11:56:49 -157.211992 0.0435 BFGS: 70 11:56:49 -157.212146 0.0469 BFGS: 71 11:56:49 -157.212260 0.0377 BFGS: 72 11:56:49 -157.212356 0.0560 BFGS: 73 11:56:49 -157.212496 0.0483 BFGS: 74 11:56:50 -157.212702 0.0638 BFGS: 75 11:56:50 -157.212903 0.0439 BFGS: 76 11:56:50 -157.213046 0.0407 BFGS: 77 11:56:50 -157.213100 0.0158 BFGS: 78 11:56:51 -157.213129 0.0165 BFGS: 79 11:56:51 -157.213136 0.0174 BFGS: 80 11:56:51 -157.213140 0.0190 BFGS: 81 11:56:51 -157.213141 0.0194 BFGS: 82 11:56:52 -157.213142 0.0315 BFGS: 83 11:56:52 -157.213147 0.0413 BFGS: 84 11:56:52 -157.213159 0.0418 BFGS: 85 11:56:52 -157.213173 0.0238 BFGS: 86 11:56:53 -157.213187 0.0059 BFGS: 87 11:56:53 -157.213194 0.0012 BFGS: 88 11:56:53 -157.213196 0.0009 BFGS: 89 11:56:53 -157.213196 0.0008 BFGS: 90 11:56:54 -157.213196 0.0008 BFGS: 91 11:56:54 -157.213195 0.0008 BFGS: 92 11:56:54 -157.213195 0.0008 BFGS: 93 11:56:54 -157.213195 0.0008 BFGS: 94 11:56:55 -157.213195 0.0008 BFGS: 95 11:56:55 -157.213195 0.0008 BFGS: 96 11:56:55 -157.213195 0.0011 BFGS: 97 11:56:56 -157.213194 0.0015 BFGS: 98 11:56:56 -157.213194 0.0020 BFGS: 99 11:56:56 -157.213195 0.0026 BFGS: 100 11:56:57 -157.213198 0.0025 BFGS: 101 11:56:57 -157.213201 0.0014 BFGS: 102 11:56:57 -157.213203 0.0003 BFGS: 103 11:56:57 -157.213203 0.0000 BFGS: 104 11:56:58 -157.213203 0.0000 BFGS: 105 11:56:58 -157.213203 0.0000 BFGS: 106 11:56:58 -157.213203 0.0000 BFGS: 107 11:56:58 -157.213203 0.0000 BFGS: 108 11:56:59 -157.213203 0.0000 Minimization converged after 108 steps. Maximum force component: 4.727906608226501e-09 eV/Angstrom Maximum stress component: 1.0203840412272074e-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 = [[2.40898648e-34 7.09523341e-02 1.25285063e-34] [5.00000000e-01 5.70952334e-01 4.51387009e-18] [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([[7.195295453829464, 1.1830145649546288e-17, 0.32893901257785446], [1.4130080137557878e-17, 7.986040013665665, 1.9620486997386843e-17], [3.3615310052818494, 1.968728146925459e-17, 6.302628361848188]]) forces = [[ 2.39222224e-27 1.35203639e-09 3.32174800e-27] [ 2.39222224e-27 1.35203639e-09 3.32174800e-27] [ 7.22659383e-28 4.08432698e-10 1.00345709e-27] [ 7.22659383e-28 4.08432698e-10 1.00345709e-27] [-1.07996492e-09 -2.67864110e-10 5.64499414e-10] [ 1.07996492e-09 -2.67864110e-10 -5.64499414e-10] [-1.07996492e-09 -2.67864110e-10 5.64499414e-10] [ 1.07996492e-09 -2.67864110e-10 -5.64499414e-10] [ 1.96219168e-10 7.96991768e-10 -4.02202575e-10] [-1.96219168e-10 7.96991768e-10 4.02202575e-10] [ 1.96219168e-10 7.96991768e-10 -4.02202575e-10] [-1.96219168e-10 7.96991768e-10 4.02202575e-10] [-6.76168928e-11 -4.27354813e-09 -1.88025008e-11] [ 6.76168928e-11 -4.27354813e-09 1.88025008e-11] [-6.76168928e-11 -4.27354813e-09 -1.88025008e-11] [ 6.76168928e-11 -4.27354813e-09 1.88025008e-11] [ 2.68588723e-09 4.05450159e-10 -3.04162312e-10] [-2.68588723e-09 4.05450159e-10 3.04162312e-10] [ 2.68588723e-09 4.05450159e-10 -3.04162312e-10] [-2.68588723e-09 4.05450159e-10 3.04162312e-10] [ 4.72790661e-09 2.45873835e-09 -2.07618381e-09] [-4.72790661e-09 2.45873835e-09 2.07618381e-09] [ 4.72790661e-09 2.45873835e-09 -2.07618381e-09] [-4.72790661e-09 2.45873835e-09 2.07618381e-09]] stress = [-1.02038404e-10 -4.25151912e-11 3.85717172e-11 9.43030326e-27 1.08467895e-11 9.13071519e-29] energy per atom = -6.454543513611166 =============================================== 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