element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_19_4a_2a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.2487', '0.9996965', '1.0061804', '0.57779435', '0.67725861', '0.6125175', '0.18276746', '0.070077944', '0.63461906', '0.62549865', '0.1164156', '0.18068362', '0.10562964', '0.64068751', '0.076462409', '0.99307762', '0.48004391', '0.97044983', '0.22077858', '0.75218988', '0.23092196'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.57779435 0.67725861 0.6125175 ] [0.18276746 0.07007794 0.63461906] [0.62549865 0.1164156 0.18068362] [0.10562964 0.64068751 0.07646241] [0.99307762 0.48004391 0.97044983] [0.22077858 0.75218988 0.23092196]] spacegroup = 19 cell = [[7.2487, 0, 0], [0, 7.2465, 0], [0, 0, 7.2935]] ========================================= Step Time Energy fmax BFGS: 0 15:07:02 -158.334742 0.9304 BFGS: 1 15:07:02 -158.430205 0.4838 BFGS: 2 15:07:02 -158.376926 3.0071 BFGS: 3 15:07:02 -158.488497 0.4800 BFGS: 4 15:07:02 -158.514198 0.4757 BFGS: 5 15:07:03 -158.592553 0.4390 BFGS: 6 15:07:03 -158.647181 0.3741 BFGS: 7 15:07:03 -158.691723 0.4046 BFGS: 8 15:07:04 -158.751009 0.5092 BFGS: 9 15:07:04 -158.785329 1.0265 BFGS: 10 15:07:04 -158.846407 0.4477 BFGS: 11 15:07:04 -158.906487 0.4794 BFGS: 12 15:07:04 -158.973996 0.7848 BFGS: 13 15:07:05 -159.034465 0.8312 BFGS: 14 15:07:05 -159.096040 0.6774 BFGS: 15 15:07:05 -159.145254 0.3706 BFGS: 16 15:07:05 -159.163768 0.2484 BFGS: 17 15:07:05 -159.174864 0.4043 BFGS: 18 15:07:05 -159.192488 0.2425 BFGS: 19 15:07:05 -159.216145 0.6050 BFGS: 20 15:07:05 -159.233907 0.2717 BFGS: 21 15:07:05 -159.248178 0.3117 BFGS: 22 15:07:06 -159.258963 0.3678 BFGS: 23 15:07:06 -159.264966 0.6226 BFGS: 24 15:07:06 -159.275454 0.9092 BFGS: 25 15:07:07 -159.298691 1.1121 BFGS: 26 15:07:07 -159.319206 0.6746 BFGS: 27 15:07:07 -159.333311 0.8444 BFGS: 28 15:07:07 -159.336473 0.2469 BFGS: 29 15:07:08 -159.341520 0.1753 BFGS: 30 15:07:08 -159.353283 0.4020 BFGS: 31 15:07:08 -159.356596 0.3235 BFGS: 32 15:07:08 -159.357028 0.1537 BFGS: 33 15:07:08 -159.358304 0.0847 BFGS: 34 15:07:09 -159.359978 0.0598 BFGS: 35 15:07:09 -159.364570 0.0944 BFGS: 36 15:07:09 -159.369481 0.1007 BFGS: 37 15:07:10 -159.368683 0.0738 BFGS: 38 15:07:10 -159.368783 0.0617 BFGS: 39 15:07:10 -159.369574 0.0474 BFGS: 40 15:07:10 -159.371169 0.0803 BFGS: 41 15:07:10 -159.370764 0.2084 BFGS: 42 15:07:11 -159.375274 0.2015 BFGS: 43 15:07:11 -159.386612 0.2189 BFGS: 44 15:07:11 -159.389801 0.3405 BFGS: 45 15:07:12 -159.398047 0.3050 BFGS: 46 15:07:12 -159.408645 0.3296 BFGS: 47 15:07:13 -159.425295 0.2190 BFGS: 48 15:07:13 -159.449285 0.3393 BFGS: 49 15:07:13 -159.443753 0.1901 BFGS: 50 15:07:14 -159.454524 0.0801 BFGS: 51 15:07:14 -159.454824 0.0708 BFGS: 52 15:07:14 -159.454243 0.0564 BFGS: 53 15:07:15 -159.454547 0.0538 BFGS: 54 15:07:15 -159.455376 0.0397 BFGS: 55 15:07:15 -159.454974 0.0636 BFGS: 56 15:07:15 -159.456603 0.0433 BFGS: 57 15:07:15 -159.457719 0.0250 BFGS: 58 15:07:16 -159.457937 0.0217 BFGS: 59 15:07:16 -159.458067 0.0425 BFGS: 60 15:07:16 -159.458125 0.0462 BFGS: 61 15:07:16 -159.457960 0.0579 BFGS: 62 15:07:17 -159.457908 0.0301 BFGS: 63 15:07:17 -159.457746 0.0297 BFGS: 64 15:07:18 -159.457793 0.0422 BFGS: 65 15:07:18 -159.457997 0.0710 BFGS: 66 15:07:18 -159.458723 0.0989 BFGS: 67 15:07:18 -159.459718 0.0579 BFGS: 68 15:07:19 -159.460591 0.0305 BFGS: 69 15:07:19 -159.460796 0.0068 BFGS: 70 15:07:19 -159.460810 0.0043 BFGS: 71 15:07:20 -159.460767 0.0018 BFGS: 72 15:07:20 -159.460762 0.0014 BFGS: 73 15:07:20 -159.460754 0.0015 BFGS: 74 15:07:21 -159.460749 0.0015 BFGS: 75 15:07:21 -159.460748 0.0014 BFGS: 76 15:07:21 -159.460758 0.0013 BFGS: 77 15:07:21 -159.460772 0.0012 BFGS: 78 15:07:21 -159.460789 0.0013 BFGS: 79 15:07:22 -159.460812 0.0013 BFGS: 80 15:07:22 -159.460841 0.0013 BFGS: 81 15:07:22 -159.460859 0.0013 BFGS: 82 15:07:22 -159.460851 0.0008 BFGS: 83 15:07:23 -159.460835 0.0002 BFGS: 84 15:07:23 -159.460829 0.0001 BFGS: 85 15:07:23 -159.460829 0.0001 BFGS: 86 15:07:23 -159.460828 0.0001 BFGS: 87 15:07:24 -159.460828 0.0001 BFGS: 88 15:07:24 -159.460828 0.0001 BFGS: 89 15:07:24 -159.460828 0.0001 BFGS: 90 15:07:24 -159.460828 0.0002 BFGS: 91 15:07:24 -159.460827 0.0002 BFGS: 92 15:07:24 -159.460826 0.0001 BFGS: 93 15:07:24 -159.460826 0.0000 BFGS: 94 15:07:25 -159.460826 0.0000 BFGS: 95 15:07:25 -159.460826 0.0000 BFGS: 96 15:07:25 -159.460826 0.0000 BFGS: 97 15:07:25 -159.460826 0.0000 BFGS: 98 15:07:26 -159.460826 0.0000 BFGS: 99 15:07:26 -159.460826 0.0000 Minimization converged after 99 steps. Maximum force component: 3.0562796104222846e-09 eV/Angstrom Maximum stress component: 8.756671288317798e-12 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 = [[0.55836722 0.67864532 0.58840484] [0.94163278 0.32135468 0.08840484] [0.44163278 0.17864532 0.91159516] [0.05836722 0.82135468 0.41159516] [0.18177178 0.05365458 0.68184625] [0.31822822 0.94634542 0.18184625] [0.81822822 0.55365458 0.81815375] [0.68177178 0.44634542 0.31815375] [0.66606088 0.08249978 0.19177242] [0.83393912 0.91750022 0.69177242] [0.33393912 0.58249978 0.30822758] [0.16606088 0.41750022 0.80822758] [0.07197498 0.68235415 0.0628195 ] [0.42802502 0.31764585 0.5628195 ] [0.92802502 0.18235415 0.4371805 ] [0.57197498 0.81764585 0.9371805 ] [0.99864488 0.49555338 0.94593896] [0.50135512 0.50444662 0.44593896] [0.00135512 0.99555338 0.55406104] [0.49864488 0.00444662 0.05406104] [0.19848 0.75790451 0.23989577] [0.30152 0.24209549 0.73989577] [0.80152 0.25790451 0.26010423] [0.69848 0.74209549 0.76010423]] cellpar = Cell([6.923561089608712, 6.822711580482262, 6.946438827852275]) forces = [[ 7.46338339e-10 2.79129648e-10 2.47005668e-10] [-7.46338339e-10 -2.79129648e-10 2.47005668e-10] [-7.46338339e-10 2.79129648e-10 -2.47005668e-10] [ 7.46338339e-10 -2.79129648e-10 -2.47005668e-10] [ 8.19456689e-10 1.16946507e-09 2.21703573e-10] [-8.19456689e-10 -1.16946507e-09 2.21703573e-10] [-8.19456689e-10 1.16946507e-09 -2.21703573e-10] [ 8.19456689e-10 -1.16946507e-09 -2.21703573e-10] [ 1.07622813e-09 2.57129151e-10 2.15879677e-09] [-1.07622813e-09 -2.57129151e-10 2.15879677e-09] [-1.07622813e-09 2.57129151e-10 -2.15879677e-09] [ 1.07622813e-09 -2.57129151e-10 -2.15879677e-09] [ 1.91121363e-09 2.23925374e-09 9.90578482e-10] [-1.91121363e-09 -2.23925374e-09 9.90578482e-10] [-1.91121363e-09 2.23925374e-09 -9.90578482e-10] [ 1.91121363e-09 -2.23925374e-09 -9.90578482e-10] [ 1.91626721e-09 -2.68023335e-09 2.65521548e-09] [-1.91626721e-09 2.68023335e-09 2.65521548e-09] [-1.91626721e-09 -2.68023335e-09 -2.65521548e-09] [ 1.91626721e-09 2.68023335e-09 -2.65521548e-09] [-2.29370508e-09 -3.05627961e-09 7.42842567e-10] [ 2.29370508e-09 3.05627961e-09 7.42842567e-10] [ 2.29370508e-09 -3.05627961e-09 -7.42842567e-10] [-2.29370508e-09 3.05627961e-09 -7.42842567e-10]] stress = [-2.27113335e-12 8.75667129e-12 1.66354961e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.5481879667006515 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0