element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_125_ijlm_n Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.3665', '0.35354385', '0.8757753', '0.93750359', '0.49806266', '0.40337147', '0.86804411', '0.64494387', '0.52187962', '0.26016419'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.6257753 0.6257753 0. ] [0.68750359 0.68750359 0.5 ] [0.24806266 0. 0.5 ] [0.65337147 0.15337147 0.86804411] [0.39494387 0.27187962 0.26016419]] spacegroup = 125 cell = [[12.3665, 0, 0], [0, 12.3665, 0], [0, 0, 4.3721]] ========================================= Step Time Energy fmax BFGS: 0 15:42:28 -324.836050 4.6154 BFGS: 1 15:42:29 -326.548617 1.4819 BFGS: 2 15:42:29 -327.226127 0.7481 BFGS: 3 15:42:29 -327.421264 0.9009 BFGS: 4 15:42:30 -327.566398 1.0387 BFGS: 5 15:42:30 -327.679251 1.0657 BFGS: 6 15:42:30 -327.770062 1.0104 BFGS: 7 15:42:30 -327.843834 0.9214 BFGS: 8 15:42:30 -327.901678 0.8289 BFGS: 9 15:42:31 -327.946880 0.7501 BFGS: 10 15:42:31 -327.986290 0.6872 BFGS: 11 15:42:31 -328.024328 0.6367 BFGS: 12 15:42:32 -328.062871 0.5947 BFGS: 13 15:42:33 -328.102466 0.5584 BFGS: 14 15:42:34 -328.143143 0.5262 BFGS: 15 15:42:34 -328.184751 0.4970 BFGS: 16 15:42:35 -328.227089 0.4702 BFGS: 17 15:42:36 -328.269941 0.4482 BFGS: 18 15:42:36 -328.313098 0.4605 BFGS: 19 15:42:36 -328.356358 0.4683 BFGS: 20 15:42:36 -328.399528 0.4723 BFGS: 21 15:42:36 -328.442427 0.4730 BFGS: 22 15:42:36 -328.484900 0.4709 BFGS: 23 15:42:37 -328.526945 0.4673 BFGS: 24 15:42:37 -328.568323 0.4616 BFGS: 25 15:42:37 -328.608893 0.4541 BFGS: 26 15:42:38 -328.648640 0.4450 BFGS: 27 15:42:38 -328.687394 0.4343 BFGS: 28 15:42:38 -328.725033 0.4222 BFGS: 29 15:42:39 -328.761456 0.4088 BFGS: 30 15:42:40 -328.796577 0.3944 BFGS: 31 15:42:43 -328.830324 0.3790 BFGS: 32 15:42:43 -328.862634 0.3629 BFGS: 33 15:42:44 -328.893453 0.3461 BFGS: 34 15:42:46 -328.922735 0.3287 BFGS: 35 15:42:48 -328.950443 0.3108 BFGS: 36 15:42:50 -328.976545 0.2925 BFGS: 37 15:42:51 -329.001016 0.2739 BFGS: 38 15:42:52 -329.023833 0.2549 BFGS: 39 15:42:53 -329.044981 0.2357 BFGS: 40 15:42:54 -329.064445 0.2164 BFGS: 41 15:42:55 -329.082216 0.1968 BFGS: 42 15:42:56 -329.098286 0.1771 BFGS: 43 15:42:57 -329.112649 0.1573 BFGS: 44 15:42:58 -329.125299 0.1373 BFGS: 45 15:42:58 -329.136249 0.1174 BFGS: 46 15:42:59 -329.145488 0.0975 BFGS: 47 15:42:59 -329.153002 0.0774 BFGS: 48 15:42:59 -329.158780 0.0573 BFGS: 49 15:43:01 -329.162816 0.0371 BFGS: 50 15:43:02 -329.165099 0.0169 BFGS: 51 15:43:03 -329.165656 0.0104 BFGS: 52 15:43:04 -329.165668 0.0102 BFGS: 53 15:43:04 -329.165717 0.0075 BFGS: 54 15:43:05 -329.165721 0.0074 BFGS: 55 15:43:05 -329.165740 0.0079 BFGS: 56 15:43:07 -329.165762 0.0082 BFGS: 57 15:43:07 -329.165802 0.0086 BFGS: 58 15:43:08 -329.165847 0.0102 BFGS: 59 15:43:10 -329.165892 0.0129 BFGS: 60 15:43:10 -329.165927 0.0113 BFGS: 61 15:43:10 -329.165950 0.0066 BFGS: 62 15:43:11 -329.165961 0.0041 BFGS: 63 15:43:12 -329.165964 0.0024 BFGS: 64 15:43:13 -329.165965 0.0009 BFGS: 65 15:43:13 -329.165966 0.0005 BFGS: 66 15:43:13 -329.165966 0.0005 BFGS: 67 15:43:14 -329.165966 0.0006 BFGS: 68 15:43:14 -329.165966 0.0005 BFGS: 69 15:43:15 -329.165966 0.0003 BFGS: 70 15:43:16 -329.165966 0.0001 BFGS: 71 15:43:17 -329.165966 0.0000 BFGS: 72 15:43:17 -329.165966 0.0000 BFGS: 73 15:43:18 -329.165966 0.0000 BFGS: 74 15:43:18 -329.165966 0.0000 BFGS: 75 15:43:19 -329.165966 0.0000 BFGS: 76 15:43:19 -329.165966 0.0000 BFGS: 77 15:43:20 -329.165966 0.0000 BFGS: 78 15:43:20 -329.165966 0.0000 BFGS: 79 15:43:21 -329.165966 0.0000 Minimization converged after 79 steps. Maximum force component: 5.210534556745291e-09 eV/Angstrom Maximum stress component: 1.359938428216788e-10 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.34209671e-01 6.34209671e-01 2.30864695e-34] [3.65790329e-01 3.65790329e-01 0.00000000e+00] [3.65790329e-01 6.34209671e-01 1.03626767e-34] [6.34209671e-01 3.65790329e-01 4.91899208e-35] [8.65790329e-01 8.65790329e-01 0.00000000e+00] [1.34209671e-01 1.34209671e-01 1.48881494e-34] [1.34209671e-01 8.65790329e-01 0.00000000e+00] [8.65790329e-01 1.34209671e-01 0.00000000e+00] [6.80577546e-01 6.80577546e-01 5.00000000e-01] [3.19422454e-01 3.19422454e-01 5.00000000e-01] [3.19422454e-01 6.80577546e-01 5.00000000e-01] [6.80577546e-01 3.19422454e-01 5.00000000e-01] [8.19422454e-01 8.19422454e-01 5.00000000e-01] [1.80577546e-01 1.80577546e-01 5.00000000e-01] [1.80577546e-01 8.19422454e-01 5.00000000e-01] [8.19422454e-01 1.80577546e-01 5.00000000e-01] [2.52253999e-01 0.00000000e+00 5.00000000e-01] [7.47746001e-01 4.62292260e-33 5.00000000e-01] [0.00000000e+00 2.52253999e-01 5.00000000e-01] [0.00000000e+00 7.47746001e-01 5.00000000e-01] [2.47746001e-01 5.00000000e-01 5.00000000e-01] [7.52253999e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.47746001e-01 5.00000000e-01] [5.00000000e-01 7.52253999e-01 5.00000000e-01] [6.58379055e-01 1.58379055e-01 8.33340647e-01] [3.41620945e-01 8.41620945e-01 8.33340647e-01] [8.41620945e-01 6.58379055e-01 8.33340647e-01] [1.58379055e-01 3.41620945e-01 8.33340647e-01] [3.41620945e-01 1.58379055e-01 1.66659353e-01] [6.58379055e-01 8.41620945e-01 1.66659353e-01] [1.58379055e-01 6.58379055e-01 1.66659353e-01] [8.41620945e-01 3.41620945e-01 1.66659353e-01] [3.93817898e-01 2.69073915e-01 2.69740842e-01] [6.06182102e-01 7.30926085e-01 2.69740842e-01] [7.30926085e-01 3.93817898e-01 2.69740842e-01] [2.69073915e-01 6.06182102e-01 2.69740842e-01] [6.06182102e-01 2.69073915e-01 7.30259158e-01] [3.93817898e-01 7.30926085e-01 7.30259158e-01] [2.69073915e-01 3.93817898e-01 7.30259158e-01] [7.30926085e-01 6.06182102e-01 7.30259158e-01] [1.06182102e-01 2.30926085e-01 7.30259158e-01] [8.93817898e-01 7.69073915e-01 7.30259158e-01] [7.69073915e-01 1.06182102e-01 7.30259158e-01] [2.30926085e-01 8.93817898e-01 7.30259158e-01] [8.93817898e-01 2.30926085e-01 2.69740842e-01] [1.06182102e-01 7.69073915e-01 2.69740842e-01] [2.30926085e-01 1.06182102e-01 2.69740842e-01] [7.69073915e-01 8.93817898e-01 2.69740842e-01]] cellpar = Cell([[12.684302407507346, 7.303150863533672e-37, 8.144831991800417e-40], [1.9452490599957347e-37, 12.684302407507337, -6.444149726405525e-20], [-1.5295826101398089e-38, -2.3315409777065227e-20, 4.588234977596906]]) forces = [[-1.31967331e-09 -1.31967331e-09 6.47826827e-30] [ 1.31967331e-09 1.31967331e-09 -6.81759444e-30] [ 1.31967331e-09 -1.31967331e-09 6.47826827e-30] [-1.31967331e-09 1.31967331e-09 -6.70448571e-30] [ 1.31967331e-09 1.31967331e-09 -6.44999108e-30] [-1.31967331e-09 -1.31967331e-09 7.04381189e-30] [-1.31967331e-09 1.31967331e-09 -6.25205082e-30] [ 1.31967331e-09 -1.31967331e-09 6.47826827e-30] [ 1.74094600e-10 1.74094600e-10 -8.84472501e-31] [-1.74094600e-10 -1.74094600e-10 7.43086595e-31] [-1.74094600e-10 1.74094600e-10 -8.84472501e-31] [ 1.74094600e-10 -1.74094600e-10 8.84472501e-31] [-1.74094600e-10 -1.74094600e-10 1.78934230e-30] [ 1.74094600e-10 1.74094600e-10 2.46614748e-31] [ 1.74094600e-10 -1.74094600e-10 2.69421210e-30] [-1.74094600e-10 1.74094600e-10 -1.78934230e-30] [ 5.21053456e-09 -1.25076878e-30 -2.26217450e-31] [-5.21053456e-09 2.50153757e-30 -1.13108725e-31] [-1.25076878e-30 5.21053456e-09 -2.62171739e-29] [-7.99081189e-47 -5.21053456e-09 2.64716685e-29] [-5.21053456e-09 -1.25076878e-30 2.26217450e-31] [ 5.21053456e-09 -6.25384392e-31 1.13108725e-31] [ 1.25076878e-30 -5.21053456e-09 2.62454510e-29] [ 7.99081189e-47 5.21053456e-09 -2.64716685e-29] [-3.02045213e-09 -3.02045213e-09 4.90271529e-10] [ 3.02045213e-09 3.02045213e-09 4.90271529e-10] [ 3.02045213e-09 -3.02045213e-09 4.90271529e-10] [-3.02045213e-09 3.02045213e-09 4.90271529e-10] [ 3.02045213e-09 -3.02045213e-09 -4.90271529e-10] [-3.02045213e-09 3.02045213e-09 -4.90271529e-10] [-3.02045213e-09 -3.02045213e-09 -4.90271529e-10] [ 3.02045213e-09 3.02045213e-09 -4.90271529e-10] [-2.65775956e-11 6.57850506e-10 -2.38947047e-09] [ 2.65775956e-11 -6.57850506e-10 -2.38947047e-09] [-6.57850506e-10 -2.65775956e-11 -2.38947047e-09] [ 6.57850506e-10 2.65775956e-11 -2.38947047e-09] [ 2.65775956e-11 6.57850506e-10 2.38947047e-09] [-2.65775956e-11 -6.57850506e-10 2.38947047e-09] [ 6.57850506e-10 -2.65775956e-11 2.38947047e-09] [-6.57850506e-10 2.65775956e-11 2.38947047e-09] [ 2.65775956e-11 -6.57850506e-10 2.38947047e-09] [-2.65775956e-11 6.57850506e-10 2.38947047e-09] [ 6.57850506e-10 2.65775956e-11 2.38947047e-09] [-6.57850506e-10 -2.65775956e-11 2.38947047e-09] [-2.65775956e-11 -6.57850506e-10 -2.38947047e-09] [ 2.65775956e-11 6.57850506e-10 -2.38947047e-09] [-6.57850506e-10 2.65775956e-11 -2.38947047e-09] [ 6.57850506e-10 -2.65775956e-11 -2.38947047e-09]] stress = [-1.13320053e-10 -1.13320053e-10 -1.35993843e-10 -4.16678242e-28 -3.18455250e-49 2.34537533e-64] energy per atom = -6.857624300872479 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0