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 09:58:21 -158.334742 0.930377 BFGS: 1 09:58:21 -158.430205 0.483798 BFGS: 2 09:58:21 -158.376926 3.007149 BFGS: 3 09:58:21 -158.488497 0.480044 BFGS: 4 09:58:21 -158.514198 0.475750 BFGS: 5 09:58:21 -158.592553 0.438972 BFGS: 6 09:58:21 -158.647181 0.374112 BFGS: 7 09:58:21 -158.691723 0.404621 BFGS: 8 09:58:21 -158.751009 0.509171 BFGS: 9 09:58:21 -158.785329 1.026530 BFGS: 10 09:58:21 -158.846407 0.447731 BFGS: 11 09:58:21 -158.906487 0.479352 BFGS: 12 09:58:21 -158.973996 0.784781 BFGS: 13 09:58:21 -159.034465 0.831186 BFGS: 14 09:58:21 -159.096040 0.677427 BFGS: 15 09:58:21 -159.145254 0.370587 BFGS: 16 09:58:21 -159.163768 0.248428 BFGS: 17 09:58:21 -159.174864 0.404344 BFGS: 18 09:58:21 -159.192488 0.242529 BFGS: 19 09:58:21 -159.216145 0.605012 BFGS: 20 09:58:21 -159.233907 0.271656 BFGS: 21 09:58:21 -159.248178 0.311712 BFGS: 22 09:58:21 -159.258963 0.367768 BFGS: 23 09:58:21 -159.264966 0.622608 BFGS: 24 09:58:21 -159.275454 0.909189 BFGS: 25 09:58:21 -159.298691 1.112065 BFGS: 26 09:58:22 -159.319206 0.674551 BFGS: 27 09:58:22 -159.333311 0.844411 BFGS: 28 09:58:22 -159.336473 0.246868 BFGS: 29 09:58:22 -159.341520 0.175326 BFGS: 30 09:58:22 -159.353283 0.402007 BFGS: 31 09:58:22 -159.356596 0.323494 BFGS: 32 09:58:22 -159.357028 0.153665 BFGS: 33 09:58:22 -159.358304 0.084655 BFGS: 34 09:58:22 -159.359978 0.059837 BFGS: 35 09:58:22 -159.364570 0.094443 BFGS: 36 09:58:22 -159.369481 0.100654 BFGS: 37 09:58:22 -159.368683 0.073833 BFGS: 38 09:58:22 -159.368783 0.061708 BFGS: 39 09:58:22 -159.369574 0.047409 BFGS: 40 09:58:22 -159.371169 0.080270 BFGS: 41 09:58:22 -159.370764 0.208447 BFGS: 42 09:58:23 -159.375274 0.201544 BFGS: 43 09:58:23 -159.386612 0.218881 BFGS: 44 09:58:23 -159.389801 0.340529 BFGS: 45 09:58:23 -159.398047 0.304957 BFGS: 46 09:58:23 -159.408645 0.329585 BFGS: 47 09:58:24 -159.425295 0.218967 BFGS: 48 09:58:24 -159.449285 0.339342 BFGS: 49 09:58:24 -159.443753 0.190055 BFGS: 50 09:58:24 -159.454524 0.080115 BFGS: 51 09:58:24 -159.454824 0.070811 BFGS: 52 09:58:25 -159.454243 0.056422 BFGS: 53 09:58:25 -159.454547 0.053799 BFGS: 54 09:58:25 -159.455376 0.039694 BFGS: 55 09:58:26 -159.454974 0.063579 BFGS: 56 09:58:26 -159.456603 0.043293 BFGS: 57 09:58:26 -159.457719 0.024956 BFGS: 58 09:58:26 -159.457937 0.021704 BFGS: 59 09:58:26 -159.458067 0.042454 BFGS: 60 09:58:26 -159.458125 0.046212 BFGS: 61 09:58:27 -159.457960 0.057886 BFGS: 62 09:58:27 -159.457908 0.030057 BFGS: 63 09:58:27 -159.457746 0.029703 BFGS: 64 09:58:27 -159.457793 0.042221 BFGS: 65 09:58:27 -159.457997 0.071007 BFGS: 66 09:58:28 -159.458723 0.098925 BFGS: 67 09:58:28 -159.459718 0.057852 BFGS: 68 09:58:28 -159.460591 0.030474 BFGS: 69 09:58:28 -159.460796 0.006817 BFGS: 70 09:58:29 -159.460810 0.004291 BFGS: 71 09:58:29 -159.460767 0.001781 BFGS: 72 09:58:30 -159.460762 0.001446 BFGS: 73 09:58:30 -159.460754 0.001528 BFGS: 74 09:58:30 -159.460749 0.001491 BFGS: 75 09:58:30 -159.460748 0.001442 BFGS: 76 09:58:30 -159.460758 0.001313 BFGS: 77 09:58:30 -159.460772 0.001187 BFGS: 78 09:58:30 -159.460789 0.001298 BFGS: 79 09:58:31 -159.460812 0.001284 BFGS: 80 09:58:31 -159.460841 0.001269 BFGS: 81 09:58:32 -159.460859 0.001337 BFGS: 82 09:58:32 -159.460851 0.000791 BFGS: 83 09:58:32 -159.460835 0.000220 BFGS: 84 09:58:33 -159.460829 0.000052 BFGS: 85 09:58:33 -159.460829 0.000052 BFGS: 86 09:58:33 -159.460828 0.000053 BFGS: 87 09:58:34 -159.460828 0.000056 BFGS: 88 09:58:34 -159.460828 0.000080 BFGS: 89 09:58:34 -159.460828 0.000134 BFGS: 90 09:58:35 -159.460828 0.000186 BFGS: 91 09:58:35 -159.460827 0.000191 BFGS: 92 09:58:36 -159.460826 0.000114 BFGS: 93 09:58:36 -159.460826 0.000029 BFGS: 94 09:58:37 -159.460826 0.000002 BFGS: 95 09:58:37 -159.460826 0.000000 BFGS: 96 09:58:37 -159.460826 0.000000 BFGS: 97 09:58:38 -159.460826 0.000000 BFGS: 98 09:58:38 -159.460826 0.000000 BFGS: 99 09:58:39 -159.460826 0.000000 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