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 14:45:39 -158.486602 1.587981 BFGS: 1 14:45:40 -158.719330 0.883922 BFGS: 2 14:45:40 -158.739091 0.895087 BFGS: 3 14:45:41 -158.789769 0.539671 BFGS: 4 14:45:41 -158.874313 0.781132 BFGS: 5 14:45:41 -158.898062 0.320942 BFGS: 6 14:45:42 -158.924166 0.315755 BFGS: 7 14:45:42 -158.968399 0.383958 BFGS: 8 14:45:43 -159.007449 0.463763 BFGS: 9 14:45:43 -159.039798 0.457307 BFGS: 10 14:45:43 -159.065412 0.383970 BFGS: 11 14:45:43 -159.085200 0.209038 BFGS: 12 14:45:43 -159.088724 0.384594 BFGS: 13 14:45:43 -159.087871 0.118090 BFGS: 14 14:45:43 -159.089052 0.119415 BFGS: 15 14:45:43 -159.092672 0.145602 BFGS: 16 14:45:43 -159.101851 0.230522 BFGS: 17 14:45:43 -159.115525 0.300021 BFGS: 18 14:45:43 -159.130193 0.330617 BFGS: 19 14:45:43 -159.145950 0.332538 BFGS: 20 14:45:43 -159.162151 0.307711 BFGS: 21 14:45:43 -159.177375 0.253882 BFGS: 22 14:45:43 -159.189010 0.163728 BFGS: 23 14:45:43 -159.191587 0.075590 BFGS: 24 14:45:43 -159.191569 0.068853 BFGS: 25 14:45:44 -159.190832 0.079655 BFGS: 26 14:45:44 -159.190820 0.071185 BFGS: 27 14:45:44 -159.190824 0.077958 BFGS: 28 14:45:44 -159.192332 0.061397 BFGS: 29 14:45:44 -159.195517 0.063841 BFGS: 30 14:45:44 -159.199109 0.047160 BFGS: 31 14:45:44 -159.201433 0.044975 BFGS: 32 14:45:44 -159.202046 0.041275 BFGS: 33 14:45:44 -159.202729 0.044314 BFGS: 34 14:45:44 -159.203758 0.046554 BFGS: 35 14:45:44 -159.205470 0.049703 BFGS: 36 14:45:44 -159.207714 0.068513 BFGS: 37 14:45:44 -159.209234 0.068596 BFGS: 38 14:45:44 -159.210430 0.065435 BFGS: 39 14:45:45 -159.211180 0.053392 BFGS: 40 14:45:45 -159.211277 0.046003 BFGS: 41 14:45:45 -159.210533 0.035956 BFGS: 42 14:45:45 -159.210122 0.037112 BFGS: 43 14:45:45 -159.210463 0.074972 BFGS: 44 14:45:45 -159.207779 0.080699 BFGS: 45 14:45:45 -159.209426 0.030256 BFGS: 46 14:45:46 -159.209707 0.028765 BFGS: 47 14:45:46 -159.209444 0.032426 BFGS: 48 14:45:46 -159.208941 0.024332 BFGS: 49 14:45:46 -159.208616 0.032239 BFGS: 50 14:45:46 -159.208278 0.028618 BFGS: 51 14:45:46 -159.207899 0.036197 BFGS: 52 14:45:46 -159.207661 0.048610 BFGS: 53 14:45:46 -159.208055 0.070273 BFGS: 54 14:45:46 -159.209251 0.039860 BFGS: 55 14:45:46 -159.210364 0.012805 BFGS: 56 14:45:46 -159.210810 0.002319 BFGS: 57 14:45:46 -159.210879 0.001921 BFGS: 58 14:45:46 -159.210881 0.001927 BFGS: 59 14:45:47 -159.210884 0.001848 BFGS: 60 14:45:47 -159.210885 0.002250 BFGS: 61 14:45:47 -159.210888 0.004055 BFGS: 62 14:45:47 -159.210895 0.006248 BFGS: 63 14:45:47 -159.210909 0.007058 BFGS: 64 14:45:47 -159.210926 0.005020 BFGS: 65 14:45:47 -159.210940 0.001568 BFGS: 66 14:45:47 -159.210945 0.000124 BFGS: 67 14:45:47 -159.210945 0.000009 BFGS: 68 14:45:47 -159.210945 0.000002 BFGS: 69 14:45:47 -159.210945 0.000000 BFGS: 70 14:45:47 -159.210945 0.000000 BFGS: 71 14:45:47 -159.210945 0.000000 BFGS: 72 14:45:47 -159.210945 0.000000 Minimization converged after 72 steps. Maximum force component: 3.2203564034129434e-09 eV/Angstrom Maximum stress component: 8.120213040968007e-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 2.85434122e-32 6.95316290e-33] [1.00000000e+00 2.33035311e-32 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 7.70302162e-01 2.50000000e-01] [5.00000000e-01 2.70302162e-01 2.50000000e-01] [1.00000000e+00 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([[8.745768025161547, -1.2962746649107366e-18, 0.10776438551094292], [-7.399946095981739e-19, 4.710788512124729, -2.0535762229447003e-18], [-5.389811988941055, -2.4325674162232817e-18, 7.93752206357443]]) forces = [[ 1.36057983e-28 -2.37834041e-28 -2.00371227e-28] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.37461472e-28 2.37834041e-28 -3.05997551e-28] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.26871094e-28 -8.07658439e-10 3.52082918e-28] [ 1.25627633e-28 -8.07658439e-10 3.51672972e-28] [-1.26871094e-28 8.07658439e-10 -3.52082918e-28] [-1.27003963e-28 8.07658439e-10 -3.51887243e-28] [ 2.13361294e-09 -2.27224305e-09 4.28879506e-10] [-2.13361294e-09 -2.27224305e-09 -4.28879506e-10] [ 2.13361294e-09 -2.27224305e-09 4.28879506e-10] [-2.13361294e-09 -2.27224305e-09 -4.28879506e-10] [-2.13361294e-09 2.27224305e-09 -4.28879506e-10] [ 2.13361294e-09 2.27224305e-09 4.28879506e-10] [-2.13361294e-09 2.27224305e-09 -4.28879506e-10] [ 2.13361294e-09 2.27224305e-09 4.28879506e-10] [-2.07911634e-09 -3.22035640e-09 -5.70617970e-10] [ 2.07911634e-09 -3.22035640e-09 5.70617970e-10] [-2.07911634e-09 -3.22035640e-09 -5.70617970e-10] [ 2.07911634e-09 -3.22035640e-09 5.70617970e-10] [ 2.07911634e-09 3.22035640e-09 5.70617970e-10] [-2.07911634e-09 3.22035640e-09 -5.70617970e-10] [ 2.07911634e-09 3.22035640e-09 5.70617970e-10] [-2.07911634e-09 3.22035640e-09 -5.70617970e-10]] stress = [-7.83032213e-11 -8.12021304e-11 4.72601126e-11 1.51784884e-26 5.95576409e-13 1.82101285e-28] energy per atom = -6.537776273849723 =============================================== 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.