element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC24_15_cef_f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.015', '0.54795341', '0.97758181', '67.5815', '0.054632339', '0.79267659', '0.37735705', '0.19245877', '0.1876095', '0.85790264', '0.68693783'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.80463234 0.25 ] [0.23513536 0.62735705 0.19245877] [0.12454733 0.10790264 0.68693783]] spacegroup = 15 cell = [[9.015, 0, 0], [0, 4.9398, 0], [-5.6540225226049, 0, 8.1468389497938]] ========================================= Step Time Energy fmax BFGS: 0 14:34:36 -158.486602 1.5880 BFGS: 1 14:34:36 -158.719330 0.8839 BFGS: 2 14:34:36 -158.739091 0.8951 BFGS: 3 14:34:36 -158.789769 0.5397 BFGS: 4 14:34:36 -158.874313 0.7811 BFGS: 5 14:34:36 -158.898062 0.3209 BFGS: 6 14:34:36 -158.924166 0.3158 BFGS: 7 14:34:36 -158.968399 0.3840 BFGS: 8 14:34:36 -159.007449 0.4638 BFGS: 9 14:34:36 -159.039798 0.4573 BFGS: 10 14:34:36 -159.065412 0.3840 BFGS: 11 14:34:37 -159.085200 0.2090 BFGS: 12 14:34:37 -159.088724 0.3846 BFGS: 13 14:34:38 -159.087871 0.1181 BFGS: 14 14:34:38 -159.089052 0.1194 BFGS: 15 14:34:38 -159.092672 0.1456 BFGS: 16 14:34:39 -159.101851 0.2305 BFGS: 17 14:34:39 -159.115525 0.3000 BFGS: 18 14:34:39 -159.130193 0.3306 BFGS: 19 14:34:40 -159.145950 0.3325 BFGS: 20 14:34:40 -159.162151 0.3077 BFGS: 21 14:34:40 -159.177375 0.2539 BFGS: 22 14:34:41 -159.189010 0.1637 BFGS: 23 14:34:41 -159.191587 0.0756 BFGS: 24 14:34:41 -159.191569 0.0689 BFGS: 25 14:34:42 -159.190832 0.0797 BFGS: 26 14:34:42 -159.190820 0.0712 BFGS: 27 14:34:43 -159.190824 0.0780 BFGS: 28 14:34:43 -159.192332 0.0614 BFGS: 29 14:34:43 -159.195517 0.0638 BFGS: 30 14:34:43 -159.199109 0.0472 BFGS: 31 14:34:43 -159.201433 0.0450 BFGS: 32 14:34:44 -159.202046 0.0413 BFGS: 33 14:34:44 -159.202729 0.0443 BFGS: 34 14:34:44 -159.203758 0.0466 BFGS: 35 14:34:45 -159.205470 0.0497 BFGS: 36 14:34:45 -159.207714 0.0685 BFGS: 37 14:34:46 -159.209234 0.0686 BFGS: 38 14:34:46 -159.210430 0.0654 BFGS: 39 14:34:47 -159.211180 0.0534 BFGS: 40 14:34:47 -159.211277 0.0460 BFGS: 41 14:34:47 -159.210533 0.0360 BFGS: 42 14:34:47 -159.210122 0.0371 BFGS: 43 14:34:48 -159.210463 0.0750 BFGS: 44 14:34:48 -159.207779 0.0807 BFGS: 45 14:34:48 -159.209426 0.0303 BFGS: 46 14:34:49 -159.209707 0.0288 BFGS: 47 14:34:49 -159.209444 0.0324 BFGS: 48 14:34:50 -159.208941 0.0243 BFGS: 49 14:34:50 -159.208616 0.0322 BFGS: 50 14:34:51 -159.208278 0.0286 BFGS: 51 14:34:51 -159.207899 0.0362 BFGS: 52 14:34:52 -159.207661 0.0486 BFGS: 53 14:34:52 -159.208055 0.0703 BFGS: 54 14:34:52 -159.209251 0.0399 BFGS: 55 14:34:52 -159.210364 0.0128 BFGS: 56 14:34:53 -159.210810 0.0023 BFGS: 57 14:34:53 -159.210879 0.0019 BFGS: 58 14:34:54 -159.210881 0.0019 BFGS: 59 14:34:54 -159.210884 0.0018 BFGS: 60 14:34:55 -159.210885 0.0022 BFGS: 61 14:34:55 -159.210888 0.0041 BFGS: 62 14:34:56 -159.210895 0.0062 BFGS: 63 14:34:56 -159.210909 0.0071 BFGS: 64 14:34:56 -159.210926 0.0050 BFGS: 65 14:34:57 -159.210940 0.0016 BFGS: 66 14:34:57 -159.210945 0.0001 BFGS: 67 14:34:57 -159.210945 0.0000 BFGS: 68 14:34:57 -159.210945 0.0000 BFGS: 69 14:34:58 -159.210945 0.0000 BFGS: 70 14:34:58 -159.210945 0.0000 BFGS: 71 14:34:58 -159.210945 0.0000 BFGS: 72 14:34:59 -159.210945 0.0000 Minimization converged after 72 steps. Maximum force component: 3.1895056476597484e-09 eV/Angstrom Maximum stress component: 8.218430235106023e-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 4.86006252e-33 3.52445151e-32] [0.00000000e+00 1.61489383e-32 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.73387069e-18] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.50337304e-17 7.70302162e-01 2.50000000e-01] [5.00000000e-01 2.70302162e-01 2.50000000e-01] [1.01449342e-16 2.29697838e-01 7.50000000e-01] [5.00000000e-01 7.29697838e-01 7.50000000e-01] [2.46823139e-01 6.25503015e-01 1.90165737e-01] [7.53176861e-01 6.25503015e-01 3.09834263e-01] [7.46823139e-01 1.25503015e-01 1.90165737e-01] [2.53176861e-01 1.25503015e-01 3.09834263e-01] [7.53176861e-01 3.74496985e-01 8.09834263e-01] [2.46823139e-01 3.74496985e-01 6.90165737e-01] [2.53176861e-01 8.74496985e-01 8.09834263e-01] [7.46823139e-01 8.74496985e-01 6.90165737e-01] [1.25116691e-01 1.19422154e-01 6.86118993e-01] [8.74883309e-01 1.19422154e-01 8.13881007e-01] [6.25116691e-01 6.19422154e-01 6.86118993e-01] [3.74883309e-01 6.19422154e-01 8.13881007e-01] [8.74883309e-01 8.80577846e-01 3.13881007e-01] [1.25116691e-01 8.80577846e-01 1.86118993e-01] [3.74883309e-01 3.80577846e-01 3.13881007e-01] [6.25116691e-01 3.80577846e-01 1.86118993e-01]] cellpar = Cell([[8.745768025160864, 7.56340513980462e-18, 0.10776438550580311], [4.031412897940646e-18, 4.7107885121243624, -5.452664805811298e-19], [-5.389811988943842, -5.842753586353744e-18, 7.937522063569661]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-6.95890711e-28 -8.13162544e-10 9.41223061e-29] [-6.93303513e-28 -8.13162544e-10 9.41541853e-29] [ 6.96422187e-28 8.13162544e-10 -9.49050062e-29] [ 6.95890711e-28 8.13162544e-10 -9.41223061e-29] [ 2.13749141e-09 -2.27341155e-09 4.24433226e-10] [-2.13749141e-09 -2.27341155e-09 -4.24433226e-10] [ 2.13749141e-09 -2.27341155e-09 4.24433226e-10] [-2.13749141e-09 -2.27341155e-09 -4.24433226e-10] [-2.13749141e-09 2.27341155e-09 -4.24433226e-10] [ 2.13749141e-09 2.27341155e-09 4.24433226e-10] [-2.13749141e-09 2.27341155e-09 -4.24433226e-10] [ 2.13749141e-09 2.27341155e-09 4.24433226e-10] [-2.07890667e-09 -3.18950565e-09 -4.86041669e-10] [ 2.07890667e-09 -3.18950565e-09 4.86041669e-10] [-2.07890667e-09 -3.18950565e-09 -4.86041669e-10] [ 2.07890667e-09 -3.18950565e-09 4.86041669e-10] [ 2.07890667e-09 3.18950565e-09 4.86041669e-10] [-2.07890667e-09 3.18950565e-09 -4.86041669e-10] [ 2.07890667e-09 3.18950565e-09 4.86041669e-10] [-2.07890667e-09 3.18950565e-09 -4.86041669e-10]] stress = [-7.87159193e-11 -8.21843024e-11 4.36523454e-11 -1.40188701e-26 3.15141971e-13 -5.10895504e-29] energy per atom = -6.53777627375311 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mC24_15_cef_f, while relaxed is A2B_mC24_15_aef_f. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.