element(s): ['O', 'Si'] AFLOW prototype label: A2B_cP72_205_2d_d Parameter names: ['a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.5357', '0.54703756', '0.74824173', '0.1654052', '0.71730161', '0.58475025', '0.071044533', '0.64661243', '0.72020308', '0.049244101'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.54703756 0.74824173 0.1654052 ] [0.71730161 0.58475025 0.07104453] [0.64661243 0.72020308 0.0492441 ]] spacegroup = 205 cell = [[10.5357, 0, 0], [0, 10.5357, 0], [0, 0, 10.5357]] ========================================= Step Time Energy fmax BFGS: 0 17:25:49 -475.284523 18.079983 BFGS: 1 17:25:49 -472.875190 2.441505 BFGS: 2 17:25:49 -473.808154 2.202580 BFGS: 3 17:25:50 -475.381313 1.319438 BFGS: 4 17:25:51 -475.763574 1.778060 BFGS: 5 17:25:52 -450.653901 115.891311 BFGS: 6 17:25:52 -475.876132 1.988178 BFGS: 7 17:25:53 -475.949752 2.177216 BFGS: 8 17:25:54 -476.245227 4.051865 BFGS: 9 17:25:55 -476.564168 4.677184 BFGS: 10 17:25:55 -471.292137 59.661452 BFGS: 11 17:25:56 -476.766958 4.082079 BFGS: 12 17:25:57 -476.896715 3.514142 BFGS: 13 17:25:57 -477.067115 3.115921 BFGS: 14 17:25:57 -477.142258 0.640110 BFGS: 15 17:25:58 -477.152018 0.153280 BFGS: 16 17:25:58 -477.167802 0.978267 BFGS: 17 17:25:59 -477.184648 1.820608 BFGS: 18 17:25:59 -477.230195 3.350833 BFGS: 19 17:25:59 -477.280398 3.781508 BFGS: 20 17:26:00 -477.338340 3.440803 BFGS: 21 17:26:01 -477.397011 2.809479 BFGS: 22 17:26:01 -477.451252 2.194796 BFGS: 23 17:26:02 -477.499676 1.668069 BFGS: 24 17:26:03 -477.542018 1.223598 BFGS: 25 17:26:04 -477.578250 0.845734 BFGS: 26 17:26:05 -477.608547 0.521059 BFGS: 27 17:26:05 -477.633397 0.240772 BFGS: 28 17:26:06 -477.653733 0.082349 BFGS: 29 17:26:06 -477.671129 0.252261 BFGS: 30 17:26:07 -477.687962 0.442658 BFGS: 31 17:26:07 -477.707160 0.596729 BFGS: 32 17:26:08 -477.730785 0.705838 BFGS: 33 17:26:08 -477.748779 0.661410 BFGS: 34 17:26:08 -477.760271 0.390828 BFGS: 35 17:26:09 -477.764546 0.164905 BFGS: 36 17:26:09 -477.766264 0.173808 BFGS: 37 17:26:10 -477.768803 0.120681 BFGS: 38 17:26:10 -477.772611 0.866307 BFGS: 39 17:26:11 -477.779465 0.646893 BFGS: 40 17:26:11 -477.785449 0.642849 BFGS: 41 17:26:11 -477.791375 0.530669 BFGS: 42 17:26:12 -477.801301 0.472112 BFGS: 43 17:26:12 -477.812242 0.288039 BFGS: 44 17:26:13 -477.824970 0.217840 BFGS: 45 17:26:13 -477.837845 0.167791 BFGS: 46 17:26:13 -477.850839 0.213534 BFGS: 47 17:26:14 -477.864349 0.226116 BFGS: 48 17:26:15 -477.879306 0.331780 BFGS: 49 17:26:15 -477.896455 0.313405 BFGS: 50 17:26:15 -477.917172 0.633379 BFGS: 51 17:26:16 -477.939822 0.224454 BFGS: 52 17:26:16 -477.943371 1.739297 BFGS: 53 17:26:17 -477.956504 0.267753 BFGS: 54 17:26:17 -477.958472 0.119381 BFGS: 55 17:26:17 -477.957831 0.118000 BFGS: 56 17:26:18 -477.956643 0.093141 BFGS: 57 17:26:18 -477.955860 0.035816 BFGS: 58 17:26:19 -477.955641 0.004266 BFGS: 59 17:26:19 -477.955542 0.003331 BFGS: 60 17:26:19 -477.955431 0.003495 BFGS: 61 17:26:20 -477.955387 0.000999 BFGS: 62 17:26:20 -477.955379 0.000043 BFGS: 63 17:26:20 -477.955379 0.000020 BFGS: 64 17:26:21 -477.955378 0.000004 BFGS: 65 17:26:21 -477.955378 0.000002 BFGS: 66 17:26:21 -477.955378 0.000001 BFGS: 67 17:26:22 -477.955378 0.000000 BFGS: 68 17:26:22 -477.955378 0.000000 BFGS: 69 17:26:23 -477.955378 0.000000 Minimization converged after 69 steps. Maximum force component: 2.0812845026954903e-09 eV/Angstrom Maximum stress component: 1.4565894686677457e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.58261329 0.71977992 0.20601643] [0.91738671 0.28022008 0.70601643] [0.41738671 0.21977992 0.29398357] [0.08261329 0.78022008 0.79398357] [0.20601643 0.58261329 0.71977992] [0.70601643 0.91738671 0.28022008] [0.29398357 0.41738671 0.21977992] [0.79398357 0.08261329 0.78022008] [0.71977992 0.20601643 0.58261329] [0.28022008 0.70601643 0.91738671] [0.21977992 0.29398357 0.41738671] [0.78022008 0.79398357 0.08261329] [0.41738671 0.28022008 0.79398357] [0.08261329 0.71977992 0.29398357] [0.58261329 0.78022008 0.70601643] [0.91738671 0.21977992 0.20601643] [0.79398357 0.41738671 0.28022008] [0.29398357 0.08261329 0.71977992] [0.70601643 0.58261329 0.78022008] [0.20601643 0.91738671 0.21977992] [0.28022008 0.79398357 0.41738671] [0.71977992 0.29398357 0.08261329] [0.78022008 0.70601643 0.58261329] [0.21977992 0.20601643 0.91738671] [0.71573981 0.54760538 0.08440965] [0.78426019 0.45239462 0.58440965] [0.28426019 0.04760538 0.41559035] [0.21573981 0.95239462 0.91559035] [0.08440965 0.71573981 0.54760538] [0.58440965 0.78426019 0.45239462] [0.41559035 0.28426019 0.04760538] [0.91559035 0.21573981 0.95239462] [0.54760538 0.08440965 0.71573981] [0.45239462 0.58440965 0.78426019] [0.04760538 0.41559035 0.28426019] [0.95239462 0.91559035 0.21573981] [0.28426019 0.45239462 0.91559035] [0.21573981 0.54760538 0.41559035] [0.71573981 0.95239462 0.58440965] [0.78426019 0.04760538 0.08440965] [0.91559035 0.28426019 0.45239462] [0.41559035 0.21573981 0.54760538] [0.58440965 0.71573981 0.95239462] [0.08440965 0.78426019 0.04760538] [0.45239462 0.91559035 0.28426019] [0.54760538 0.41559035 0.21573981] [0.95239462 0.58440965 0.71573981] [0.04760538 0.08440965 0.78426019] [0.66581884 0.69313306 0.08091628] [0.83418116 0.30686694 0.58091628] [0.33418116 0.19313306 0.41908372] [0.16581884 0.80686694 0.91908372] [0.08091628 0.66581884 0.69313306] [0.58091628 0.83418116 0.30686694] [0.41908372 0.33418116 0.19313306] [0.91908372 0.16581884 0.80686694] [0.69313306 0.08091628 0.66581884] [0.30686694 0.58091628 0.83418116] [0.19313306 0.41908372 0.33418116] [0.80686694 0.91908372 0.16581884] [0.33418116 0.30686694 0.91908372] [0.16581884 0.69313306 0.41908372] [0.66581884 0.80686694 0.58091628] [0.83418116 0.19313306 0.08091628] [0.91908372 0.33418116 0.30686694] [0.41908372 0.16581884 0.69313306] [0.58091628 0.66581884 0.80686694] [0.08091628 0.83418116 0.19313306] [0.30686694 0.91908372 0.33418116] [0.69313306 0.41908372 0.16581884] [0.80686694 0.58091628 0.66581884] [0.19313306 0.08091628 0.83418116]] cellpar = Cell([[10.491727655158984, 3.800958314174891e-35, 0.0], [-8.426664135635619e-36, 10.491727655158984, 0.0], [0.0, 0.0, 10.491727655158984]]) forces = [[-4.25788681e-12 -7.05182593e-11 6.23988300e-11] [ 4.25788681e-12 7.05182593e-11 6.23988300e-11] [ 4.25788681e-12 -7.05182593e-11 -6.23988300e-11] [-4.25788681e-12 7.05182593e-11 -6.23988300e-11] [ 6.23988300e-11 -4.25788681e-12 -7.05182593e-11] [ 6.23988300e-11 4.25788681e-12 7.05182593e-11] [-6.23988300e-11 4.25788681e-12 -7.05182593e-11] [-6.23988300e-11 -4.25788681e-12 7.05182593e-11] [-7.05182593e-11 6.23988300e-11 -4.25788681e-12] [ 7.05182593e-11 6.23988300e-11 4.25788681e-12] [-7.05182593e-11 -6.23988300e-11 4.25788681e-12] [ 7.05182593e-11 -6.23988300e-11 -4.25788681e-12] [ 4.25788681e-12 7.05182593e-11 -6.23988300e-11] [-4.25788681e-12 -7.05182593e-11 -6.23988300e-11] [-4.25788681e-12 7.05182593e-11 6.23988300e-11] [ 4.25788681e-12 -7.05182593e-11 6.23988300e-11] [-6.23988300e-11 4.25788681e-12 7.05182593e-11] [-6.23988300e-11 -4.25788681e-12 -7.05182593e-11] [ 6.23988300e-11 -4.25788681e-12 7.05182593e-11] [ 6.23988300e-11 4.25788681e-12 -7.05182593e-11] [ 7.05182593e-11 -6.23988300e-11 4.25788681e-12] [-7.05182593e-11 -6.23988300e-11 -4.25788681e-12] [ 7.05182593e-11 6.23988300e-11 -4.25788681e-12] [-7.05182593e-11 6.23988300e-11 4.25788681e-12] [-9.13134779e-12 9.39960906e-11 -1.60827794e-10] [ 9.13134779e-12 -9.39960906e-11 -1.60827794e-10] [ 9.13134779e-12 9.39960906e-11 1.60827794e-10] [-9.13134779e-12 -9.39960906e-11 1.60827794e-10] [-1.60827794e-10 -9.13134779e-12 9.39960906e-11] [-1.60827794e-10 9.13134779e-12 -9.39960906e-11] [ 1.60827794e-10 9.13134779e-12 9.39960906e-11] [ 1.60827794e-10 -9.13134779e-12 -9.39960906e-11] [ 9.39960906e-11 -1.60827794e-10 -9.13134779e-12] [-9.39960906e-11 -1.60827794e-10 9.13134779e-12] [ 9.39960906e-11 1.60827794e-10 9.13134779e-12] [-9.39960906e-11 1.60827794e-10 -9.13134779e-12] [ 9.13134779e-12 -9.39960906e-11 1.60827794e-10] [-9.13134779e-12 9.39960906e-11 1.60827794e-10] [-9.13134779e-12 -9.39960906e-11 -1.60827794e-10] [ 9.13134779e-12 9.39960906e-11 -1.60827794e-10] [ 1.60827794e-10 9.13134779e-12 -9.39960906e-11] [ 1.60827794e-10 -9.13134779e-12 9.39960906e-11] [-1.60827794e-10 -9.13134779e-12 -9.39960906e-11] [-1.60827794e-10 9.13134779e-12 9.39960906e-11] [-9.39960906e-11 1.60827794e-10 9.13134779e-12] [ 9.39960906e-11 1.60827794e-10 -9.13134779e-12] [-9.39960906e-11 -1.60827794e-10 -9.13134779e-12] [ 9.39960906e-11 -1.60827794e-10 9.13134779e-12] [ 4.04207137e-10 2.08128450e-09 1.61749899e-09] [-4.04207137e-10 -2.08128450e-09 1.61749899e-09] [-4.04207137e-10 2.08128450e-09 -1.61749899e-09] [ 4.04207137e-10 -2.08128450e-09 -1.61749899e-09] [ 1.61749899e-09 4.04207137e-10 2.08128450e-09] [ 1.61749899e-09 -4.04207137e-10 -2.08128450e-09] [-1.61749899e-09 -4.04207137e-10 2.08128450e-09] [-1.61749899e-09 4.04207137e-10 -2.08128450e-09] [ 2.08128450e-09 1.61749899e-09 4.04207137e-10] [-2.08128450e-09 1.61749899e-09 -4.04207137e-10] [ 2.08128450e-09 -1.61749899e-09 -4.04207137e-10] [-2.08128450e-09 -1.61749899e-09 4.04207137e-10] [-4.04207137e-10 -2.08128450e-09 -1.61749899e-09] [ 4.04207137e-10 2.08128450e-09 -1.61749899e-09] [ 4.04207137e-10 -2.08128450e-09 1.61749899e-09] [-4.04207137e-10 2.08128450e-09 1.61749899e-09] [-1.61749899e-09 -4.04207137e-10 -2.08128450e-09] [-1.61749899e-09 4.04207137e-10 2.08128450e-09] [ 1.61749899e-09 4.04207137e-10 -2.08128450e-09] [ 1.61749899e-09 -4.04207137e-10 2.08128450e-09] [-2.08128450e-09 -1.61749899e-09 -4.04207137e-10] [ 2.08128450e-09 -1.61749899e-09 4.04207137e-10] [-2.08128450e-09 1.61749899e-09 4.04207137e-10] [ 2.08128450e-09 1.61749899e-09 -4.04207137e-10]] stress = [1.45658947e-12 1.45658947e-12 1.45658947e-12 0.00000000e+00 0.00000000e+00 7.32590634e-64] energy per atom = -6.542256040658756 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0