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 14:40:04 -65.029606 17.5281 BFGS: 1 14:40:04 -68.228364 16.0390 BFGS: 2 14:40:04 -70.183709 27.3517 BFGS: 3 14:40:04 -71.858213 10.5895 BFGS: 4 14:40:05 -72.750699 7.0167 BFGS: 5 14:40:05 -73.238657 1.7507 BFGS: 6 14:40:05 -73.136228 8.9894 BFGS: 7 14:40:05 -73.484854 2.9721 BFGS: 8 14:40:05 -73.599918 2.9519 BFGS: 9 14:40:05 -73.742026 3.1146 BFGS: 10 14:40:05 -73.814794 2.1931 BFGS: 11 14:40:05 -73.849597 1.7203 BFGS: 12 14:40:05 -73.903795 1.2242 BFGS: 13 14:40:05 -73.925748 0.4472 BFGS: 14 14:40:05 -73.944936 0.8333 BFGS: 15 14:40:05 -73.964858 1.1499 BFGS: 16 14:40:05 -73.981839 0.5626 BFGS: 17 14:40:05 -73.991585 0.3120 BFGS: 18 14:40:05 -74.003315 0.4070 BFGS: 19 14:40:05 -74.011488 0.5886 BFGS: 20 14:40:06 -74.020107 0.5122 BFGS: 21 14:40:06 -74.028948 0.1972 BFGS: 22 14:40:06 -74.035398 0.5341 BFGS: 23 14:40:06 -74.041154 0.7748 BFGS: 24 14:40:06 -74.047785 0.6917 BFGS: 25 14:40:06 -74.054174 0.3987 BFGS: 26 14:40:06 -74.061081 0.2162 BFGS: 27 14:40:06 -74.066955 0.5441 BFGS: 28 14:40:06 -74.070555 0.6461 BFGS: 29 14:40:06 -74.072811 0.5182 BFGS: 30 14:40:06 -74.074678 0.2170 BFGS: 31 14:40:06 -74.076203 0.1296 BFGS: 32 14:40:06 -74.077170 0.2539 BFGS: 33 14:40:06 -74.077859 0.2520 BFGS: 34 14:40:06 -74.078503 0.2085 BFGS: 35 14:40:06 -74.078918 0.0757 BFGS: 36 14:40:06 -74.079001 0.0244 BFGS: 37 14:40:06 -74.079008 0.0482 BFGS: 38 14:40:07 -74.079040 0.0547 BFGS: 39 14:40:07 -74.079145 0.0676 BFGS: 40 14:40:07 -74.079324 0.0664 BFGS: 41 14:40:07 -74.079532 0.0525 BFGS: 42 14:40:07 -74.079668 0.0276 BFGS: 43 14:40:07 -74.079692 0.0131 BFGS: 44 14:40:07 -74.079656 0.0112 BFGS: 45 14:40:07 -74.079622 0.0115 BFGS: 46 14:40:07 -74.079602 0.0135 BFGS: 47 14:40:07 -74.079600 0.0150 BFGS: 48 14:40:07 -74.079617 0.0128 BFGS: 49 14:40:07 -74.079643 0.0068 BFGS: 50 14:40:07 -74.079667 0.0063 BFGS: 51 14:40:07 -74.079690 0.0078 BFGS: 52 14:40:07 -74.079711 0.0146 BFGS: 53 14:40:07 -74.079725 0.0170 BFGS: 54 14:40:07 -74.079720 0.0123 BFGS: 55 14:40:08 -74.079705 0.0059 BFGS: 56 14:40:08 -74.079696 0.0036 BFGS: 57 14:40:08 -74.079695 0.0032 BFGS: 58 14:40:08 -74.079694 0.0020 BFGS: 59 14:40:08 -74.079694 0.0013 BFGS: 60 14:40:08 -74.079694 0.0028 BFGS: 61 14:40:08 -74.079695 0.0045 BFGS: 62 14:40:08 -74.079697 0.0041 BFGS: 63 14:40:08 -74.079700 0.0020 BFGS: 64 14:40:08 -74.079702 0.0011 BFGS: 65 14:40:08 -74.079704 0.0012 BFGS: 66 14:40:08 -74.079708 0.0025 BFGS: 67 14:40:08 -74.079715 0.0036 BFGS: 68 14:40:09 -74.079721 0.0034 BFGS: 69 14:40:09 -74.079722 0.0016 BFGS: 70 14:40:09 -74.079720 0.0003 BFGS: 71 14:40:09 -74.079719 0.0000 BFGS: 72 14:40:09 -74.079719 0.0000 BFGS: 73 14:40:09 -74.079719 0.0000 BFGS: 74 14:40:10 -74.079719 0.0000 BFGS: 75 14:40:10 -74.079719 0.0000 BFGS: 76 14:40:10 -74.079719 0.0000 Minimization converged after 76 steps. Maximum force component: 3.2636425100091357e-09 eV/Angstrom Maximum stress component: 6.830534402574135e-11 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([[7.408674095544206, 1.4073680692742284e-20, 0.25762302451203867], [-1.6150174429695655e-20, 4.291714351022688, -5.514154542339539e-19], [-7.313067801335802, -5.777954928175644e-19, 4.040117684247505]]) forces = [[-4.14572262e-10 -1.10520993e-09 1.63721132e-09] [-4.14572262e-10 1.10520993e-09 1.63721132e-09] [ 2.80593064e-10 -1.27954432e-09 -1.46139006e-09] [ 2.80593064e-10 1.27954432e-09 -1.46139006e-09] [-2.61594359e-10 -1.39744452e-10 5.76201646e-10] [-2.61594359e-10 1.39744452e-10 5.76201646e-10] [-6.78490582e-10 -1.20311949e-09 1.93790835e-09] [-6.78490582e-10 1.20311949e-09 1.93790835e-09] [-9.01484448e-10 2.87707477e-09 -3.26364251e-09] [-9.01484448e-10 -2.87707477e-09 -3.26364251e-09] [ 1.97554467e-09 3.22911452e-09 5.73715907e-10] [ 1.97554467e-09 -3.22911452e-09 5.73715907e-10]] stress = [-5.08724166e-11 -6.83053440e-11 2.45322051e-11 2.83051626e-32 -5.40694331e-12 -1.29438670e-31] energy per atom = -6.077296829676055 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0