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_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_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 14:34:36 -147.178994 23.1890 BFGS: 1 14:34:36 -156.151008 30.1645 BFGS: 2 14:34:37 -155.116028 17.6945 BFGS: 3 14:34:37 -155.354324 5.6264 BFGS: 4 14:34:37 -156.731138 5.8490 BFGS: 5 14:34:37 -154.373818 28.5230 BFGS: 6 14:34:37 -157.580912 4.2641 BFGS: 7 14:34:37 -157.783248 2.2279 BFGS: 8 14:34:37 -157.723266 10.1880 BFGS: 9 14:34:37 -157.865747 3.9225 BFGS: 10 14:34:37 -157.878676 1.9876 BFGS: 11 14:34:38 -157.907140 1.6792 BFGS: 12 14:34:38 -157.949023 1.6453 BFGS: 13 14:34:38 -157.965592 0.5713 BFGS: 14 14:34:38 -157.993118 1.1408 BFGS: 15 14:34:38 -158.029220 1.5489 BFGS: 16 14:34:38 -158.058668 1.7264 BFGS: 17 14:34:38 -158.085108 1.6351 BFGS: 18 14:34:38 -158.108451 1.2440 BFGS: 19 14:34:39 -158.128912 0.4530 BFGS: 20 14:34:39 -158.142192 0.6515 BFGS: 21 14:34:39 -158.147220 0.5858 BFGS: 22 14:34:40 -158.154123 0.3854 BFGS: 23 14:34:40 -158.157372 0.1098 BFGS: 24 14:34:40 -158.160573 0.1221 BFGS: 25 14:34:41 -158.163093 0.0968 BFGS: 26 14:34:41 -158.166360 0.0844 BFGS: 27 14:34:42 -158.166798 0.0947 BFGS: 28 14:34:42 -158.167197 0.1338 BFGS: 29 14:34:42 -158.166967 0.1362 BFGS: 30 14:34:43 -158.166272 0.1194 BFGS: 31 14:34:43 -158.166335 0.0940 BFGS: 32 14:34:43 -158.161353 0.1426 BFGS: 33 14:34:44 -158.166156 0.0808 BFGS: 34 14:34:44 -158.167770 0.0815 BFGS: 35 14:34:44 -158.170770 0.1055 BFGS: 36 14:34:45 -158.172232 0.1149 BFGS: 37 14:34:45 -158.173488 0.1062 BFGS: 38 14:34:46 -158.174128 0.1406 BFGS: 39 14:34:46 -158.175683 0.0920 BFGS: 40 14:34:46 -158.178835 0.0835 BFGS: 41 14:34:47 -158.181500 0.0922 BFGS: 42 14:34:47 -158.183638 0.0600 BFGS: 43 14:34:47 -158.185011 0.0468 BFGS: 44 14:34:48 -158.185966 0.0692 BFGS: 45 14:34:48 -158.186721 0.0827 BFGS: 46 14:34:49 -158.187079 0.0484 BFGS: 47 14:34:49 -158.187229 0.0235 BFGS: 48 14:34:49 -158.187442 0.0517 BFGS: 49 14:34:49 -158.187878 0.0767 BFGS: 50 14:34:50 -158.188448 0.0618 BFGS: 51 14:34:50 -158.188851 0.0278 BFGS: 52 14:34:50 -158.187049 0.7010 BFGS: 53 14:34:50 -158.189502 0.2381 BFGS: 54 14:34:50 -158.189682 0.0590 BFGS: 55 14:34:50 -158.189634 0.0235 BFGS: 56 14:34:51 -158.189597 0.0220 BFGS: 57 14:34:51 -158.189595 0.0235 BFGS: 58 14:34:51 -158.189675 0.0382 BFGS: 59 14:34:51 -158.189900 0.0464 BFGS: 60 14:34:51 -158.190248 0.0386 BFGS: 61 14:34:52 -158.190577 0.0171 BFGS: 62 14:34:52 -158.190742 0.0120 BFGS: 63 14:34:53 -158.190729 0.0164 BFGS: 64 14:34:53 -158.190607 0.0142 BFGS: 65 14:34:53 -158.190464 0.0059 BFGS: 66 14:34:54 -158.190363 0.0054 BFGS: 67 14:34:54 -158.190328 0.0070 BFGS: 68 14:34:54 -158.190342 0.0039 BFGS: 69 14:34:55 -158.190359 0.0025 BFGS: 70 14:34:55 -158.190364 0.0024 BFGS: 71 14:34:56 -158.190366 0.0024 BFGS: 72 14:34:56 -158.190368 0.0025 BFGS: 73 14:34:56 -158.190370 0.0026 BFGS: 74 14:34:57 -158.190370 0.0027 BFGS: 75 14:34:57 -158.190366 0.0027 BFGS: 76 14:34:57 -158.190356 0.0024 BFGS: 77 14:34:58 -158.190345 0.0018 BFGS: 78 14:34:58 -158.190341 0.0015 BFGS: 79 14:34:58 -158.190340 0.0014 BFGS: 80 14:34:58 -158.190340 0.0014 BFGS: 81 14:34:59 -158.190340 0.0014 BFGS: 82 14:34:59 -158.190340 0.0014 BFGS: 83 14:34:59 -158.190340 0.0014 BFGS: 84 14:34:59 -158.190340 0.0015 BFGS: 85 14:34:59 -158.190339 0.0015 BFGS: 86 14:34:59 -158.190338 0.0019 BFGS: 87 14:35:00 -158.190335 0.0028 BFGS: 88 14:35:00 -158.190330 0.0040 BFGS: 89 14:35:00 -158.190320 0.0052 BFGS: 90 14:35:01 -158.190305 0.0054 BFGS: 91 14:35:01 -158.190292 0.0035 BFGS: 92 14:35:01 -158.190290 0.0010 BFGS: 93 14:35:02 -158.190292 0.0001 BFGS: 94 14:35:02 -158.190293 0.0000 BFGS: 95 14:35:02 -158.190293 0.0000 BFGS: 96 14:35:02 -158.190293 0.0000 BFGS: 97 14:35:03 -158.190293 0.0000 BFGS: 98 14:35:03 -158.190293 0.0000 BFGS: 99 14:35:03 -158.190293 0.0000 BFGS: 100 14:35:04 -158.190293 0.0000 BFGS: 101 14:35:04 -158.190293 0.0000 BFGS: 102 14:35:04 -158.190293 0.0000 BFGS: 103 14:35:04 -158.190293 0.0000 BFGS: 104 14:35:05 -158.190293 0.0000 Minimization converged after 104 steps. Maximum force component: 7.945236657204265e-09 eV/Angstrom Maximum stress component: 2.396831890841417e-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 = [[0.00000000e+00 3.24143977e-02 5.90893332e-35] [5.00000000e-01 5.32414398e-01 3.19337639e-18] [3.11605331e-16 5.49271596e-01 5.00000000e-01] [5.00000000e-01 4.92715961e-02 5.00000000e-01] [3.96963555e-01 3.11032049e-01 3.04854586e-01] [6.03036445e-01 3.11032049e-01 6.95145414e-01] [8.96963555e-01 8.11032049e-01 3.04854586e-01] [1.03036445e-01 8.11032049e-01 6.95145414e-01] [3.60811082e-01 6.40340772e-01 3.75975224e-01] [6.39188918e-01 6.40340772e-01 6.24024776e-01] [8.60811082e-01 1.40340772e-01 3.75975224e-01] [1.39188918e-01 1.40340772e-01 6.24024776e-01] [7.77467961e-01 1.41262297e-02 7.33937681e-01] [2.22532039e-01 1.41262297e-02 2.66062319e-01] [2.77467961e-01 5.14126230e-01 7.33937681e-01] [7.22532039e-01 5.14126230e-01 2.66062319e-01] [9.95794410e-01 9.94682808e-01 2.32782826e-01] [4.20559015e-03 9.94682808e-01 7.67217174e-01] [4.95794410e-01 4.94682808e-01 2.32782826e-01] [5.04205590e-01 4.94682808e-01 7.67217174e-01] [6.81913961e-01 1.33010143e-01 5.83611791e-01] [3.18086039e-01 1.33010143e-01 4.16388209e-01] [1.81913961e-01 6.33010143e-01 5.83611791e-01] [8.18086039e-01 6.33010143e-01 4.16388209e-01]] cellpar = Cell([[6.787124466040761, -8.930975856396338e-18, 0.11128359680329489], [-9.977616581199259e-18, 7.723182732038645, 1.209239354783557e-17], [1.5453344140898408, 8.547253500242565e-18, 6.544043701299232]]) forces = [[ 2.81936878e-27 -2.18233484e-09 -3.41693997e-27] [ 2.81936878e-27 -2.18233484e-09 -3.41693997e-27] [-4.88888691e-27 3.78424713e-09 5.92509684e-27] [-4.88888691e-27 3.78424713e-09 5.92509684e-27] [ 1.25842991e-10 -1.54089451e-09 7.22060491e-10] [-1.25842991e-10 -1.54089451e-09 -7.22060491e-10] [ 1.25842991e-10 -1.54089451e-09 7.22060491e-10] [-1.25842991e-10 -1.54089451e-09 -7.22060491e-10] [-2.96892884e-10 -3.64894801e-09 9.37034002e-10] [ 2.96892884e-10 -3.64894801e-09 -9.37034002e-10] [-2.96892884e-10 -3.64894801e-09 9.37034002e-10] [ 2.96892884e-10 -3.64894801e-09 -9.37034002e-10] [ 3.94679950e-09 2.54582212e-09 -2.17218626e-09] [-3.94679950e-09 2.54582212e-09 2.17218626e-09] [ 3.94679950e-09 2.54582212e-09 -2.17218626e-09] [-3.94679950e-09 2.54582212e-09 2.17218626e-09] [-7.94523666e-09 1.56795561e-11 2.73936213e-09] [ 7.94523666e-09 1.56795561e-11 -2.73936213e-09] [-7.94523666e-09 1.56795561e-11 2.73936213e-09] [ 7.94523666e-09 1.56795561e-11 -2.73936213e-09] [-9.95595438e-10 1.82738171e-09 -4.50644439e-09] [ 9.95595438e-10 1.82738171e-09 4.50644439e-09] [-9.95595438e-10 1.82738171e-09 -4.50644439e-09] [ 9.95595438e-10 1.82738171e-09 4.50644439e-09]] stress = [ 2.48280569e-11 1.62981940e-10 2.39683189e-10 3.60075035e-26 -1.94547714e-10 -2.64863053e-28] energy per atom = -6.495249123515992 =============================================== ==== 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 14:35:12 -152.416797 15.7406 BFGS: 1 14:35:12 -155.388882 21.5964 BFGS: 2 14:35:12 -155.100240 50.4529 BFGS: 3 14:35:13 -155.532371 3.7210 BFGS: 4 14:35:13 -156.764592 4.0019 BFGS: 5 14:35:13 -157.598690 4.6196 BFGS: 6 14:35:14 -154.176429 13.2495 BFGS: 7 14:35:14 -157.980540 4.2353 BFGS: 8 14:35:14 -157.716576 36.9851 BFGS: 9 14:35:15 -158.082812 3.4176 BFGS: 10 14:35:15 -158.133174 1.8560 BFGS: 11 14:35:15 -158.134613 6.3751 BFGS: 12 14:35:16 -158.164102 0.3226 BFGS: 13 14:35:16 -158.175105 0.3251 BFGS: 14 14:35:17 -158.202935 0.2902 BFGS: 15 14:35:17 -158.211919 0.2560 BFGS: 16 14:35:17 -158.233762 0.5683 BFGS: 17 14:35:18 -158.243753 0.5269 BFGS: 18 14:35:18 -158.257190 0.5541 BFGS: 19 14:35:18 -158.281900 1.7191 BFGS: 20 14:35:19 -154.288936 80.0612 BFGS: 21 14:35:19 -158.293561 1.1719 BFGS: 22 14:35:19 -158.300790 1.1635 BFGS: 23 14:35:20 -158.332878 1.5218 BFGS: 24 14:35:20 -158.343198 1.2628 BFGS: 25 14:35:20 -158.353511 0.2690 BFGS: 26 14:35:21 -158.360878 0.2593 BFGS: 27 14:35:21 -158.365617 0.4387 BFGS: 28 14:35:21 -158.367242 0.3412 BFGS: 29 14:35:21 -158.368255 0.3746 BFGS: 30 14:35:21 -158.370077 0.5084 BFGS: 31 14:35:21 -158.375260 0.7693 BFGS: 32 14:35:22 -158.382996 0.8652 BFGS: 33 14:35:22 -158.391085 0.8397 BFGS: 34 14:35:22 -158.399562 0.7299 BFGS: 35 14:35:22 -158.407769 0.5930 BFGS: 36 14:35:23 -158.415142 0.8566 BFGS: 37 14:35:23 -158.420381 0.8593 BFGS: 38 14:35:23 -158.424048 0.9460 BFGS: 39 14:35:23 -158.428734 0.8654 BFGS: 40 14:35:24 -158.432558 0.6491 BFGS: 41 14:35:24 -158.437785 0.5043 BFGS: 42 14:35:25 -158.443394 0.3965 BFGS: 43 14:35:25 -158.449720 0.2612 BFGS: 44 14:35:25 -158.456835 0.1740 BFGS: 45 14:35:25 -158.462962 0.1553 BFGS: 46 14:35:26 -158.468684 0.3317 BFGS: 47 14:35:26 -158.474555 0.3003 BFGS: 48 14:35:26 -158.479231 0.4998 BFGS: 49 14:35:26 -158.483357 0.3889 BFGS: 50 14:35:27 -158.488673 0.4145 BFGS: 51 14:35:27 -158.493403 0.3065 BFGS: 52 14:35:27 -158.497533 0.3374 BFGS: 53 14:35:28 -158.503675 0.4116 BFGS: 54 14:35:28 -158.508474 0.4278 BFGS: 55 14:35:28 -158.513575 0.3370 BFGS: 56 14:35:28 -158.517834 0.4970 BFGS: 57 14:35:29 -158.522860 0.4606 BFGS: 58 14:35:29 -158.526797 0.5890 BFGS: 59 14:35:29 -158.530972 0.3338 BFGS: 60 14:35:29 -158.532794 0.5746 BFGS: 61 14:35:30 -158.534498 0.2015 BFGS: 62 14:35:30 -158.536480 0.1681 BFGS: 63 14:35:30 -158.536717 0.3660 BFGS: 64 14:35:31 -158.536217 0.4329 BFGS: 65 14:35:31 -158.535788 0.5289 BFGS: 66 14:35:31 -158.535212 0.4075 BFGS: 67 14:35:32 -158.534939 0.3650 BFGS: 68 14:35:32 -158.536785 0.2678 BFGS: 69 14:35:32 -158.538446 0.3227 BFGS: 70 14:35:33 -158.542204 0.2452 BFGS: 71 14:35:33 -158.544621 0.1717 BFGS: 72 14:35:33 -158.545911 0.0638 BFGS: 73 14:35:33 -158.545827 0.0912 BFGS: 74 14:35:34 -158.545625 0.1076 BFGS: 75 14:35:34 -158.545536 0.1243 BFGS: 76 14:35:34 -158.545657 0.1369 BFGS: 77 14:35:34 -158.546083 0.1298 BFGS: 78 14:35:35 -158.546694 0.0926 BFGS: 79 14:35:35 -158.547251 0.0508 BFGS: 80 14:35:35 -158.547667 0.0446 BFGS: 81 14:35:36 -158.547825 0.0640 BFGS: 82 14:35:36 -158.547741 0.0581 BFGS: 83 14:35:36 -158.547637 0.0389 BFGS: 84 14:35:37 -158.547593 0.0246 BFGS: 85 14:35:37 -158.547575 0.0099 BFGS: 86 14:35:37 -158.547580 0.0037 BFGS: 87 14:35:37 -158.547600 0.0085 BFGS: 88 14:35:38 -158.547623 0.0120 BFGS: 89 14:35:38 -158.547653 0.0152 BFGS: 90 14:35:38 -158.547691 0.0190 BFGS: 91 14:35:38 -158.547738 0.0242 BFGS: 92 14:35:39 -158.547788 0.0311 BFGS: 93 14:35:39 -158.547834 0.0393 BFGS: 94 14:35:39 -158.547865 0.0462 BFGS: 95 14:35:40 -158.547875 0.0467 BFGS: 96 14:35:40 -158.547868 0.0351 BFGS: 97 14:35:40 -158.547867 0.0182 BFGS: 98 14:35:40 -158.547885 0.0054 BFGS: 99 14:35:40 -158.547903 0.0021 BFGS: 100 14:35:41 -158.547910 0.0008 BFGS: 101 14:35:41 -158.547911 0.0002 BFGS: 102 14:35:41 -158.547911 0.0000 BFGS: 103 14:35:42 -158.547911 0.0000 BFGS: 104 14:35:42 -158.547911 0.0000 BFGS: 105 14:35:42 -158.547911 0.0000 BFGS: 106 14:35:42 -158.547911 0.0000 BFGS: 107 14:35:43 -158.547911 0.0000 BFGS: 108 14:35:43 -158.547911 0.0000 BFGS: 109 14:35:43 -158.547911 0.0000 Minimization converged after 109 steps. Maximum force component: 4.739329613580396e-09 eV/Angstrom Maximum stress component: 6.350563752482983e-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. 0.06434454 0. ] [0.5 0.56434454 0. ] [1. 0.78442724 0.5 ] [0.5 0.28442724 0.5 ] [0.20513755 0.086952 0.57277036] [0.79486245 0.086952 0.42722964] [0.70513755 0.586952 0.57277036] [0.29486245 0.586952 0.42722964] [0.58472928 0.0483157 0.23441683] [0.41527072 0.0483157 0.76558317] [0.08472928 0.5483157 0.23441683] [0.91527072 0.5483157 0.76558317] [0.67645881 0.29704186 0.75726299] [0.32354119 0.29704186 0.24273701] [0.17645881 0.79704186 0.75726299] [0.82354119 0.79704186 0.24273701] [0.80248793 0.99615307 0.2251866 ] [0.19751207 0.99615307 0.7748134 ] [0.30248793 0.49615307 0.2251866 ] [0.69751207 0.49615307 0.7748134 ] [0.60068811 0.18727647 0.6255865 ] [0.39931189 0.18727647 0.3744135 ] [0.10068811 0.68727647 0.6255865 ] [0.89931189 0.68727647 0.3744135 ]] cellpar = Cell([[7.4053406345645305, -1.274548546441655e-17, 0.37694851885991093], [-1.4986556504447863e-17, 7.91688917634907, -1.3075642512633216e-17], [3.4907528850597602, -1.5239866736744646e-17, 6.401446544247028]]) forces = [[ 1.53147097e-27 -8.09024139e-10 1.33619534e-27] [ 1.53147097e-27 -8.09024139e-10 1.33619534e-27] [ 3.24869851e-27 -1.71617717e-09 2.83446170e-27] [ 3.24869851e-27 -1.71617717e-09 2.83446170e-27] [ 2.00114069e-09 -2.06955867e-10 -9.94485145e-11] [-2.00114069e-09 -2.06955867e-10 9.94485145e-11] [ 2.00114069e-09 -2.06955867e-10 -9.94485145e-11] [-2.00114069e-09 -2.06955867e-10 9.94485145e-11] [ 5.29165758e-10 3.38458515e-10 1.03052025e-09] [-5.29165758e-10 3.38458515e-10 -1.03052025e-09] [ 5.29165758e-10 3.38458515e-10 1.03052025e-09] [-5.29165758e-10 3.38458515e-10 -1.03052025e-09] [-1.20937979e-09 1.18548591e-09 -7.88438553e-10] [ 1.20937979e-09 1.18548591e-09 7.88438553e-10] [-1.20937979e-09 1.18548591e-09 -7.88438553e-10] [ 1.20937979e-09 1.18548591e-09 7.88438553e-10] [-1.35910683e-09 2.52292782e-09 1.23397476e-09] [ 1.35910683e-09 2.52292782e-09 -1.23397476e-09] [-1.35910683e-09 2.52292782e-09 1.23397476e-09] [ 1.35910683e-09 2.52292782e-09 -1.23397476e-09] [ 4.73932961e-09 -2.57731757e-09 1.64838272e-09] [-4.73932961e-09 -2.57731757e-09 -1.64838272e-09] [ 4.73932961e-09 -2.57731757e-09 1.64838272e-09] [-4.73932961e-09 -2.57731757e-09 -1.64838272e-09]] stress = [ 2.22666935e-11 4.78532290e-11 6.13498065e-11 -6.69589886e-29 -6.35056375e-11 -7.94822843e-29] energy per atom = -6.510149873985012 =============================================== 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