element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC48_63_defg_h Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y3', 'z3', 'x4', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.6444', '1.0811766', '0.93911493', '0.21216613', '0.8413267', '0.452511', '0.19886684', '0.87098576', '0.83557118', '0.13445924', '0.57489414'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.21216613 0. 0. ] [0. 0.8413267 0.452511 ] [0.19886684 0.87098576 0.25 ] [0.83557118 0.13445924 0.57489414]] spacegroup = 63 cell = [[9.6444, 0, 0], [0, 10.4273, 0], [0, 0, 9.0572]] ========================================= Step Time Energy fmax BFGS: 0 16:05:27 -315.245002 0.867656 BFGS: 1 16:05:27 -315.469554 1.153501 BFGS: 2 16:05:28 -315.876519 0.536604 BFGS: 3 16:05:29 -316.036591 0.461072 BFGS: 4 16:05:30 -316.063797 0.443578 BFGS: 5 16:05:31 -316.091000 0.467460 BFGS: 6 16:05:31 -316.144988 0.474643 BFGS: 7 16:05:32 -316.202926 0.461646 BFGS: 8 16:05:33 -316.261732 0.525833 BFGS: 9 16:05:33 -316.322902 0.565512 BFGS: 10 16:05:34 -316.385480 0.579446 BFGS: 11 16:05:34 -316.448133 0.577689 BFGS: 12 16:05:35 -316.509924 0.563501 BFGS: 13 16:05:36 -316.570069 0.539158 BFGS: 14 16:05:37 -316.627998 0.506331 BFGS: 15 16:05:38 -316.683399 0.464784 BFGS: 16 16:05:38 -316.736303 0.416734 BFGS: 17 16:05:38 -316.787340 0.370502 BFGS: 18 16:05:38 -316.837478 0.364730 BFGS: 19 16:05:39 -316.886432 0.430360 BFGS: 20 16:05:39 -316.933526 0.570088 BFGS: 21 16:05:39 -316.979330 0.785048 BFGS: 22 16:05:39 -317.029421 0.853693 BFGS: 23 16:05:39 -317.076343 0.884605 BFGS: 24 16:05:39 -317.120965 0.752708 BFGS: 25 16:05:39 -317.156889 0.739630 BFGS: 26 16:05:39 -317.189299 0.518496 BFGS: 27 16:05:40 -317.212925 0.493956 BFGS: 28 16:05:40 -317.233341 0.324215 BFGS: 29 16:05:40 -317.246115 0.332635 BFGS: 30 16:05:40 -317.257112 0.315551 BFGS: 31 16:05:41 -317.269489 0.306159 BFGS: 32 16:05:42 -317.284715 0.409839 BFGS: 33 16:05:43 -317.302275 0.442131 BFGS: 34 16:05:43 -317.321279 0.360422 BFGS: 35 16:05:44 -317.338412 0.277955 BFGS: 36 16:05:44 -317.348217 0.194774 BFGS: 37 16:05:45 -317.356961 0.177801 BFGS: 38 16:05:46 -317.371968 0.359782 BFGS: 39 16:05:47 -317.385785 0.462258 BFGS: 40 16:05:49 -317.398779 0.473982 BFGS: 41 16:05:50 -317.411021 0.450238 BFGS: 42 16:05:51 -317.423240 0.411049 BFGS: 43 16:05:51 -317.434986 0.379345 BFGS: 44 16:05:53 -317.446643 0.339811 BFGS: 45 16:05:53 -317.457355 0.303958 BFGS: 46 16:05:54 -317.467605 0.260719 BFGS: 47 16:05:55 -317.477616 0.213912 BFGS: 48 16:05:56 -317.487481 0.202785 BFGS: 49 16:05:57 -317.497236 0.207043 BFGS: 50 16:05:57 -317.506884 0.208573 BFGS: 51 16:05:58 -317.516408 0.217598 BFGS: 52 16:05:59 -317.525781 0.225647 BFGS: 53 16:06:00 -317.534965 0.232084 BFGS: 54 16:06:01 -317.544099 0.236630 BFGS: 55 16:06:02 -317.553506 0.241614 BFGS: 56 16:06:03 -317.562657 0.244151 BFGS: 57 16:06:04 -317.571424 0.244342 BFGS: 58 16:06:04 -317.579731 0.242230 BFGS: 59 16:06:05 -317.587521 0.247244 BFGS: 60 16:06:06 -317.594745 0.263376 BFGS: 61 16:06:07 -317.601992 0.274432 BFGS: 62 16:06:08 -317.608641 0.296765 BFGS: 63 16:06:09 -317.614312 0.300548 BFGS: 64 16:06:10 -317.619197 0.293095 BFGS: 65 16:06:11 -317.623315 0.275825 BFGS: 66 16:06:12 -317.626576 0.247530 BFGS: 67 16:06:13 -317.628989 0.204581 BFGS: 68 16:06:14 -317.630919 0.166715 BFGS: 69 16:06:14 -317.631737 0.176251 BFGS: 70 16:06:15 -317.631181 0.182746 BFGS: 71 16:06:16 -317.628289 0.173595 BFGS: 72 16:06:17 -317.626867 0.148574 BFGS: 73 16:06:18 -317.627204 0.120594 BFGS: 74 16:06:19 -317.628121 0.111013 BFGS: 75 16:06:20 -317.628796 0.092869 BFGS: 76 16:06:21 -317.629352 0.074983 BFGS: 77 16:06:21 -317.629786 0.052357 BFGS: 78 16:06:22 -317.629204 0.046274 BFGS: 79 16:06:23 -317.628352 0.043241 BFGS: 80 16:06:24 -317.627760 0.042660 BFGS: 81 16:06:24 -317.627390 0.044351 BFGS: 82 16:06:25 -317.627802 0.038420 BFGS: 83 16:06:26 -317.628880 0.048602 BFGS: 84 16:06:26 -317.630200 0.057098 BFGS: 85 16:06:27 -317.631931 0.059542 BFGS: 86 16:06:28 -317.634027 0.052384 BFGS: 87 16:06:28 -317.636138 0.039811 BFGS: 88 16:06:29 -317.637377 0.053613 BFGS: 89 16:06:29 -317.637445 0.083953 BFGS: 90 16:06:30 -317.637043 0.124871 BFGS: 91 16:06:31 -317.636978 0.162041 BFGS: 92 16:06:32 -317.637810 0.183107 BFGS: 93 16:06:32 -317.639500 0.186923 BFGS: 94 16:06:33 -317.641817 0.173822 BFGS: 95 16:06:33 -317.644514 0.143224 BFGS: 96 16:06:34 -317.647338 0.092752 BFGS: 97 16:06:35 -317.650040 0.015716 BFGS: 98 16:06:36 -317.650373 0.009454 BFGS: 99 16:06:37 -317.650559 0.001137 BFGS: 100 16:06:37 -317.650546 0.000348 BFGS: 101 16:06:38 -317.650541 0.000180 BFGS: 102 16:06:38 -317.650542 0.000065 BFGS: 103 16:06:39 -317.650544 0.000013 BFGS: 104 16:06:39 -317.650544 0.000002 BFGS: 105 16:06:39 -317.650545 0.000001 BFGS: 106 16:06:40 -317.650545 0.000000 BFGS: 107 16:06:40 -317.650545 0.000000 BFGS: 108 16:06:41 -317.650545 0.000000 Minimization converged after 108 steps. Maximum force component: 3.11024421867667e-09 eV/Angstrom Maximum stress component: 5.2639992142287377e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 7.01921502e-34] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [2.07738877e-01 2.79101415e-36 0.00000000e+00] [7.92261123e-01 0.00000000e+00 5.00000000e-01] [7.07738877e-01 5.00000000e-01 0.00000000e+00] [2.92261123e-01 5.00000000e-01 5.00000000e-01] [7.92261123e-01 2.74681314e-37 0.00000000e+00] [2.07738877e-01 5.76086937e-37 5.00000000e-01] [2.92261123e-01 5.00000000e-01 3.87959054e-37] [7.07738877e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 8.45892833e-01 4.95985691e-01] [1.00000000e+00 1.54107167e-01 9.95985691e-01] [1.00000000e+00 8.45892833e-01 4.01430919e-03] [1.00000000e+00 1.54107167e-01 5.04014309e-01] [5.00000000e-01 3.45892833e-01 4.95985691e-01] [5.00000000e-01 6.54107167e-01 9.95985691e-01] [5.00000000e-01 3.45892833e-01 4.01430919e-03] [5.00000000e-01 6.54107167e-01 5.04014309e-01] [1.55005852e-01 8.67732283e-01 2.50000000e-01] [8.44994148e-01 1.32267717e-01 7.50000000e-01] [8.44994148e-01 8.67732283e-01 2.50000000e-01] [1.55005852e-01 1.32267717e-01 7.50000000e-01] [6.55005852e-01 3.67732283e-01 2.50000000e-01] [3.44994148e-01 6.32267717e-01 7.50000000e-01] [3.44994148e-01 3.67732283e-01 2.50000000e-01] [6.55005852e-01 6.32267717e-01 7.50000000e-01] [8.45242493e-01 1.36607344e-01 5.63270605e-01] [1.54757507e-01 8.63392656e-01 6.32706055e-02] [1.54757507e-01 1.36607344e-01 9.36729395e-01] [8.45242493e-01 8.63392656e-01 4.36729395e-01] [3.45242493e-01 6.36607344e-01 5.63270605e-01] [6.54757507e-01 3.63392656e-01 6.32706055e-02] [6.54757507e-01 6.36607344e-01 9.36729395e-01] [3.45242493e-01 3.63392656e-01 4.36729395e-01] [1.54757507e-01 8.63392656e-01 4.36729395e-01] [8.45242493e-01 1.36607344e-01 9.36729395e-01] [8.45242493e-01 8.63392656e-01 6.32706055e-02] [1.54757507e-01 1.36607344e-01 5.63270605e-01] [6.54757507e-01 3.63392656e-01 4.36729395e-01] [3.45242493e-01 6.36607344e-01 9.36729395e-01] [3.45242493e-01 3.63392656e-01 6.32706055e-02] [6.54757507e-01 6.36607344e-01 5.63270605e-01]] cellpar = Cell([[9.716373273773671, 6.834232703890879e-36, 0.0], [-1.253564418854441e-35, 10.291668736571912, 0.0], [0.0, 0.0, 8.452704417976902]]) forces = [[-4.90551489e-28 -9.09293853e-28 8.53505032e-28] [ 9.81102978e-28 2.07838595e-27 7.38481893e-28] [ 5.37955051e-63 -4.41657014e-27 0.00000000e+00] [ 9.81102978e-28 -5.19596487e-27 1.70701006e-27] [ 2.45275745e-27 2.07838595e-27 -8.53505032e-28] [-1.68627074e-28 -1.03919297e-27 0.00000000e+00] [ 9.81102978e-28 -5.19596487e-27 -4.26752516e-28] [-7.35827234e-28 1.88353727e-27 4.26752516e-28] [-4.19364739e-10 -2.59798244e-28 0.00000000e+00] [ 4.19364739e-10 1.29899122e-28 0.00000000e+00] [-4.19364739e-10 -2.59798244e-28 0.00000000e+00] [ 4.19364739e-10 2.94969752e-46 0.00000000e+00] [ 4.19364739e-10 2.94969752e-46 0.00000000e+00] [-4.19364739e-10 -1.29899122e-28 0.00000000e+00] [ 4.19364739e-10 2.94969752e-46 0.00000000e+00] [-4.19364739e-10 -2.94969752e-46 0.00000000e+00] [-1.03988620e-45 8.53738675e-10 -3.59915750e-10] [ 1.03988620e-45 -8.53738675e-10 -3.59915750e-10] [-1.03988620e-45 8.53738675e-10 3.59915750e-10] [ 1.03988620e-45 -8.53738675e-10 3.59915750e-10] [-1.03988620e-45 8.53738675e-10 -3.59915750e-10] [ 1.03988620e-45 -8.53738675e-10 -3.59915750e-10] [-1.03988620e-45 8.53738675e-10 3.59915750e-10] [ 1.03988620e-45 -8.53738675e-10 3.59915750e-10] [ 8.57937960e-10 7.67527358e-10 -2.00040242e-29] [-8.57937960e-10 -7.67527358e-10 0.00000000e+00] [-8.57937960e-10 7.67527358e-10 -6.66800806e-30] [ 8.57937960e-10 -7.67527358e-10 -1.33360161e-29] [ 8.57937960e-10 7.67527358e-10 -1.33360161e-29] [-8.57937960e-10 -7.67527358e-10 0.00000000e+00] [-8.57937960e-10 7.67527358e-10 -1.33360161e-29] [ 8.57937960e-10 -7.67527358e-10 -1.33360161e-29] [ 8.10353428e-10 3.11024422e-09 1.14816635e-09] [-8.10353428e-10 -3.11024422e-09 1.14816635e-09] [-8.10353428e-10 3.11024422e-09 -1.14816635e-09] [ 8.10353428e-10 -3.11024422e-09 -1.14816635e-09] [ 8.10353428e-10 3.11024422e-09 1.14816635e-09] [-8.10353428e-10 -3.11024422e-09 1.14816635e-09] [-8.10353428e-10 3.11024422e-09 -1.14816635e-09] [ 8.10353428e-10 -3.11024422e-09 -1.14816635e-09] [-8.10353428e-10 -3.11024422e-09 -1.14816635e-09] [ 8.10353428e-10 3.11024422e-09 -1.14816635e-09] [ 8.10353428e-10 -3.11024422e-09 1.14816635e-09] [-8.10353428e-10 3.11024422e-09 1.14816635e-09] [-8.10353428e-10 -3.11024422e-09 -1.14816635e-09] [ 8.10353428e-10 3.11024422e-09 -1.14816635e-09] [ 8.10353428e-10 -3.11024422e-09 1.14816635e-09] [-8.10353428e-10 3.11024422e-09 1.14816635e-09]] stress = [-2.26715309e-11 -5.26399921e-11 2.68167857e-11 0.00000000e+00 0.00000000e+00 4.43201532e-47] energy per atom = -6.521706580353636 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0