element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP12_7_4a_2a Parameter names: ['a', 'b/a', 'c/a', 'beta', '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: ['4.2961', '0.98950211', '1.9382696', '120.3224', '0.66434967', '0.28960781', '0.4282055', '0.33782167', '0.31314343', '0.60853798', '0.86224246', '0.21007071', '0.11602385', '0.0063323049', '0.24773648', '0.83575737', '0.98277966', '0.44807756', '0.9954746', '0.69910424', '0.14268027', '0.62081069'] 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 = [[0.80793867 0.28960781 0.23614417] [0.12074571 0.31314343 0.72928369] [0.63019476 0.21007071 0.74621861] [0.33481756 0.24773648 0.17057493] [0.99183046 0.44807756 0.98730506] [0.45748286 0.14268027 0.07829355]] spacegroup = 7 cell = [[7.1884, 0, 0], [0, 4.251, 0], [-7.2434886474401, 0, 4.2957577287839]] ========================================= Step Time Energy fmax BFGS: 0 15:56:40 -65.029606 17.528075 BFGS: 1 15:56:41 -68.228364 16.038991 BFGS: 2 15:56:41 -70.183709 27.351673 BFGS: 3 15:56:41 -71.858213 10.589499 BFGS: 4 15:56:41 -72.750699 7.016720 BFGS: 5 15:56:42 -73.238657 1.750671 BFGS: 6 15:56:42 -73.136228 8.989355 BFGS: 7 15:56:42 -73.484854 2.972139 BFGS: 8 15:56:43 -73.599918 2.951861 BFGS: 9 15:56:43 -73.742026 3.114608 BFGS: 10 15:56:44 -73.814794 2.193060 BFGS: 11 15:56:44 -73.849597 1.720285 BFGS: 12 15:56:45 -73.903795 1.224155 BFGS: 13 15:56:45 -73.925748 0.447156 BFGS: 14 15:56:46 -73.944936 0.833263 BFGS: 15 15:56:46 -73.964858 1.149904 BFGS: 16 15:56:47 -73.981839 0.562607 BFGS: 17 15:56:47 -73.991585 0.312010 BFGS: 18 15:56:47 -74.003315 0.407041 BFGS: 19 15:56:48 -74.011488 0.588579 BFGS: 20 15:56:48 -74.020107 0.512234 BFGS: 21 15:56:49 -74.028948 0.197219 BFGS: 22 15:56:49 -74.035398 0.534077 BFGS: 23 15:56:49 -74.041154 0.774848 BFGS: 24 15:56:49 -74.047785 0.691726 BFGS: 25 15:56:50 -74.054174 0.398743 BFGS: 26 15:56:50 -74.061081 0.216194 BFGS: 27 15:56:51 -74.066955 0.544069 BFGS: 28 15:56:51 -74.070555 0.646069 BFGS: 29 15:56:52 -74.072811 0.518163 BFGS: 30 15:56:52 -74.074678 0.217014 BFGS: 31 15:56:52 -74.076203 0.129612 BFGS: 32 15:56:53 -74.077170 0.253942 BFGS: 33 15:56:53 -74.077859 0.252010 BFGS: 34 15:56:54 -74.078503 0.208503 BFGS: 35 15:56:54 -74.078918 0.075743 BFGS: 36 15:56:55 -74.079001 0.024439 BFGS: 37 15:56:55 -74.079008 0.048173 BFGS: 38 15:56:56 -74.079040 0.054672 BFGS: 39 15:56:56 -74.079145 0.067635 BFGS: 40 15:56:57 -74.079324 0.066434 BFGS: 41 15:56:57 -74.079532 0.052537 BFGS: 42 15:56:58 -74.079668 0.027628 BFGS: 43 15:56:58 -74.079692 0.013096 BFGS: 44 15:56:59 -74.079656 0.011152 BFGS: 45 15:56:59 -74.079622 0.011508 BFGS: 46 15:57:00 -74.079602 0.013502 BFGS: 47 15:57:00 -74.079600 0.014982 BFGS: 48 15:57:00 -74.079617 0.012784 BFGS: 49 15:57:01 -74.079643 0.006786 BFGS: 50 15:57:01 -74.079667 0.006345 BFGS: 51 15:57:02 -74.079690 0.007834 BFGS: 52 15:57:02 -74.079711 0.014631 BFGS: 53 15:57:02 -74.079725 0.017029 BFGS: 54 15:57:03 -74.079720 0.012283 BFGS: 55 15:57:04 -74.079705 0.005935 BFGS: 56 15:57:04 -74.079696 0.003561 BFGS: 57 15:57:04 -74.079695 0.003207 BFGS: 58 15:57:05 -74.079694 0.002021 BFGS: 59 15:57:06 -74.079694 0.001343 BFGS: 60 15:57:06 -74.079694 0.002768 BFGS: 61 15:57:06 -74.079695 0.004486 BFGS: 62 15:57:07 -74.079697 0.004053 BFGS: 63 15:57:07 -74.079700 0.001956 BFGS: 64 15:57:07 -74.079702 0.001127 BFGS: 65 15:57:07 -74.079704 0.001217 BFGS: 66 15:57:08 -74.079708 0.002469 BFGS: 67 15:57:08 -74.079715 0.003641 BFGS: 68 15:57:08 -74.079721 0.003392 BFGS: 69 15:57:09 -74.079722 0.001591 BFGS: 70 15:57:09 -74.079720 0.000270 BFGS: 71 15:57:09 -74.079719 0.000014 BFGS: 72 15:57:09 -74.079719 0.000008 BFGS: 73 15:57:10 -74.079719 0.000002 BFGS: 74 15:57:10 -74.079719 0.000000 BFGS: 75 15:57:10 -74.079719 0.000000 BFGS: 76 15:57:11 -74.079719 0.000000 Minimization converged after 76 steps. Maximum force component: 6.221161987842206e-09 eV/Angstrom Maximum stress component: 3.999635025961058e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.77732968 0.34012217 0.23697606] [0.77732968 0.65987783 0.73697606] [0.13960569 0.35643416 0.73851919] [0.13960569 0.64356584 0.23851919] [0.66065503 0.16896086 0.76172467] [0.66065503 0.83103914 0.26172467] [0.3236184 0.22528188 0.15073136] [0.3236184 0.77471812 0.65073136] [0.01151992 0.38362505 0.01103208] [0.01151992 0.61637495 0.51103208] [0.4302813 0.14172151 0.04883666] [0.4302813 0.85827849 0.54883666]] cellpar = Cell([[7.408674095724068, -3.8325427097667246e-19, 0.25762302443238183], [-1.4357963745618262e-19, 4.291714351082783, 2.008158099598401e-18], [-7.313067801568142, 2.4361804212179937e-18, 4.040117684368169]]) forces = [[-4.15805278e-09 -4.50674657e-10 2.50624078e-09] [-4.15805278e-09 4.50674657e-10 2.50624078e-09] [ 2.53076141e-09 -9.68939342e-10 2.89434771e-10] [ 2.53076141e-09 9.68939342e-10 2.89434771e-10] [ 2.42590988e-09 -1.72113032e-09 9.79323484e-10] [ 2.42590988e-09 1.72113032e-09 9.79323484e-10] [-1.00679933e-09 -7.57569500e-11 -2.53972175e-09] [-1.00679933e-09 7.57569500e-11 -2.53972175e-09] [-3.17448083e-10 5.35161230e-09 -4.94791964e-09] [-3.17448083e-10 -5.35161230e-09 -4.94791964e-09] [ 5.25617246e-10 6.22116199e-09 3.71264588e-09] [ 5.25617246e-10 -6.22116199e-09 3.71264588e-09]] stress = [ 3.14007498e-10 2.94816343e-10 3.99963503e-10 -3.05385746e-30 3.25733389e-11 8.08453666e-30] energy per atom = -6.077296829697396 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0