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_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_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 14:56:52 -72.142251 3.843363 BFGS: 1 14:56:52 -72.707627 2.644990 BFGS: 2 14:56:53 -73.137710 6.002992 BFGS: 3 14:56:53 -73.508746 1.707540 BFGS: 4 14:56:53 -73.658390 2.533628 BFGS: 5 14:56:53 -73.848781 1.456779 BFGS: 6 14:56:53 -73.963859 0.437072 BFGS: 7 14:56:53 -73.988264 0.563601 BFGS: 8 14:56:53 -74.014999 0.590809 BFGS: 9 14:56:53 -74.082064 0.533517 BFGS: 10 14:56:53 -74.127255 0.477272 BFGS: 11 14:56:53 -74.159512 0.469231 BFGS: 12 14:56:53 -74.184373 0.497896 BFGS: 13 14:56:53 -74.205578 0.459159 BFGS: 14 14:56:53 -74.226163 0.457122 BFGS: 15 14:56:53 -74.246364 0.389747 BFGS: 16 14:56:53 -74.263646 0.412262 BFGS: 17 14:56:53 -74.284569 0.493465 BFGS: 18 14:56:53 -74.303577 0.504317 BFGS: 19 14:56:53 -74.327820 0.262126 BFGS: 20 14:56:53 -74.343849 0.282894 BFGS: 21 14:56:53 -74.352362 0.163492 BFGS: 22 14:56:53 -74.355552 0.140042 BFGS: 23 14:56:54 -74.358325 0.133001 BFGS: 24 14:56:54 -74.363567 0.216203 BFGS: 25 14:56:54 -74.368404 0.355356 BFGS: 26 14:56:54 -74.372821 0.376993 BFGS: 27 14:56:54 -74.376966 0.260025 BFGS: 28 14:56:54 -74.381967 0.158952 BFGS: 29 14:56:54 -74.388771 0.330296 BFGS: 30 14:56:54 -74.393413 0.243617 BFGS: 31 14:56:54 -74.394987 0.131980 BFGS: 32 14:56:54 -74.395689 0.073644 BFGS: 33 14:56:54 -74.396794 0.056242 BFGS: 34 14:56:54 -74.397738 0.084789 BFGS: 35 14:56:54 -74.398290 0.098521 BFGS: 36 14:56:54 -74.398716 0.087948 BFGS: 37 14:56:54 -74.399174 0.065006 BFGS: 38 14:56:54 -74.399796 0.113882 BFGS: 39 14:56:54 -74.400528 0.199012 BFGS: 40 14:56:54 -74.401079 0.173614 BFGS: 41 14:56:54 -74.401488 0.122526 BFGS: 42 14:56:55 -74.402051 0.064687 BFGS: 43 14:56:55 -74.402690 0.044335 BFGS: 44 14:56:55 -74.403069 0.082971 BFGS: 45 14:56:55 -74.403250 0.095011 BFGS: 46 14:56:55 -74.403463 0.092022 BFGS: 47 14:56:55 -74.403811 0.066468 BFGS: 48 14:56:55 -74.404324 0.060650 BFGS: 49 14:56:55 -74.404981 0.090840 BFGS: 50 14:56:55 -74.405153 0.072348 BFGS: 51 14:56:55 -74.405388 0.050131 BFGS: 52 14:56:55 -74.405580 0.035229 BFGS: 53 14:56:56 -74.405747 0.027897 BFGS: 54 14:56:56 -74.405848 0.029404 BFGS: 55 14:56:56 -74.405888 0.020627 BFGS: 56 14:56:56 -74.405914 0.015221 BFGS: 57 14:56:56 -74.405946 0.018399 BFGS: 58 14:56:56 -74.405998 0.044330 BFGS: 59 14:56:56 -74.406055 0.058545 BFGS: 60 14:56:56 -74.406078 0.036610 BFGS: 61 14:56:56 -74.406083 0.007258 BFGS: 62 14:56:56 -74.406096 0.007064 BFGS: 63 14:56:56 -74.406107 0.011769 BFGS: 64 14:56:56 -74.406125 0.016317 BFGS: 65 14:56:56 -74.406137 0.015631 BFGS: 66 14:56:56 -74.406136 0.007921 BFGS: 67 14:56:57 -74.406130 0.001442 BFGS: 68 14:56:57 -74.406128 0.001407 BFGS: 69 14:56:57 -74.406127 0.001480 BFGS: 70 14:56:57 -74.406126 0.001534 BFGS: 71 14:56:57 -74.406123 0.002216 BFGS: 72 14:56:57 -74.406120 0.002877 BFGS: 73 14:56:57 -74.406118 0.002610 BFGS: 74 14:56:57 -74.406119 0.001219 BFGS: 75 14:56:57 -74.406121 0.000240 BFGS: 76 14:56:57 -74.406122 0.000033 BFGS: 77 14:56:57 -74.406122 0.000018 BFGS: 78 14:56:57 -74.406122 0.000004 BFGS: 79 14:56:58 -74.406122 0.000000 BFGS: 80 14:56:58 -74.406122 0.000000 BFGS: 81 14:56:58 -74.406122 0.000000 BFGS: 82 14:56:58 -74.406122 0.000000 BFGS: 83 14:56:58 -74.406122 0.000000 Minimization converged after 83 steps. Maximum force component: 3.0595431143357867e-09 eV/Angstrom Maximum stress component: 9.375936353152578e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.77060113 0.34466639 0.24334572] [0.77060113 0.65533361 0.74334572] [0.15500473 0.39522213 0.74968621] [0.15500473 0.60477787 0.24968621] [0.67807998 0.13012579 0.76863139] [0.67807998 0.86987421 0.26863139] [0.31587771 0.24654357 0.13863761] [0.31587771 0.75345643 0.63863761] [0.99871176 0.38224368 0.99727253] [0.99871176 0.61775632 0.49727253] [0.42473471 0.1720887 0.05024654] [0.42473471 0.8279113 0.55024654]] cellpar = Cell([[7.7864765840257, -1.5864955099418783e-18, 0.06930327337949647], [-1.0357727043002548e-18, 4.32252469028586, 2.0237218117333548e-18], [-7.812328083894828, 3.613413989592646e-18, 4.27471904850725]]) forces = [[-1.71923101e-09 3.25590188e-10 1.10720280e-09] [-1.71923101e-09 -3.25590188e-10 1.10720280e-09] [ 7.66313430e-10 2.85294655e-10 9.87836472e-10] [ 7.66313430e-10 -2.85294655e-10 9.87836472e-10] [-9.90011419e-10 2.74374922e-10 -5.74963791e-10] [-9.90011419e-10 -2.74374922e-10 -5.74963791e-10] [ 1.91641824e-09 -2.00299082e-09 2.69627511e-09] [ 1.91641824e-09 2.00299082e-09 2.69627511e-09] [-1.53399596e-09 2.40000493e-09 -3.05954311e-09] [-1.53399596e-09 -2.40000493e-09 -3.05954311e-09] [ 1.56050591e-09 -2.34068968e-10 -1.15681349e-09] [ 1.56050591e-09 2.34068968e-10 -1.15681349e-09]] stress = [-9.37593635e-11 -1.93298073e-11 -1.98018738e-11 1.18214557e-30 -2.56134595e-12 -2.13737206e-29] energy per atom = -6.104503532505388 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0