element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC72_12_gh2i4j_3j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.178', '0.97388912', '0.53089293', '77.5653', '0.85547657', '0.75914073', '0.90156947', '0.88940569', '0.73338116', '0.38911088', '0.81119318', '0.87188646', '0.13432788', '0.37403541', '0.31896317', '0.79550105', '0.67100394', '0.82070635', '0.41129064', '0.84664328', '0.86136549', '0.46695906', '0.39701308', '0.38718031', '0.95531743', '0.76595522', '0.88793193', '0.34995355', '0.38750062', '0.28026395', '0.5883036'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.85547657 0. ] [0. 0.75914073 0.5 ] [0.09843053 0. 0.11059431] [0.26661884 0. 0.61088912] [0.18880682 0.87188646 0.86567212] [0.62596459 0.31896317 0.20449895] [0.32899606 0.82070635 0.58870936] [0.15335672 0.86136549 0.53304094] [0.60298692 0.38718031 0.04468257] [0.23404478 0.88793193 0.65004645] [0.61249938 0.28026395 0.4116964 ]] spacegroup = 12 cell = [[14.178, 0, 0], [0, 13.8078, 0], [1.6207647411772, 0, 7.3504320045666]] ========================================= Step Time Energy fmax BFGS: 0 10:56:43 -111.455383 0.350335 BFGS: 1 10:56:44 -111.490918 0.302977 BFGS: 2 10:56:44 -111.592028 0.164218 BFGS: 3 10:56:45 -111.598200 0.161637 BFGS: 4 10:56:46 -111.630380 0.139733 BFGS: 5 10:56:46 -111.632898 0.139099 BFGS: 6 10:56:46 -111.645258 0.135237 BFGS: 7 10:56:47 -111.654741 0.133116 BFGS: 8 10:56:47 -111.667418 0.129084 BFGS: 9 10:56:48 -111.679215 0.123611 BFGS: 10 10:56:48 -111.693428 0.117484 BFGS: 11 10:56:49 -111.707440 0.129455 BFGS: 12 10:56:50 -111.721204 0.122676 BFGS: 13 10:56:50 -111.734277 0.107969 BFGS: 14 10:56:51 -111.746838 0.127664 BFGS: 15 10:56:51 -111.759442 0.131287 BFGS: 16 10:56:52 -111.771812 0.112672 BFGS: 17 10:56:52 -111.783158 0.123219 BFGS: 18 10:56:52 -111.793332 0.120074 BFGS: 19 10:56:53 -111.803614 0.127456 BFGS: 20 10:56:54 -111.815032 0.145115 BFGS: 21 10:56:54 -111.827276 0.153549 BFGS: 22 10:56:55 -111.839677 0.148632 BFGS: 23 10:56:55 -111.851701 0.135047 BFGS: 24 10:56:56 -111.862888 0.116609 BFGS: 25 10:56:57 -111.872928 0.111350 BFGS: 26 10:56:57 -111.881641 0.104460 BFGS: 27 10:56:58 -111.888968 0.094194 BFGS: 28 10:56:58 -111.894993 0.088255 BFGS: 29 10:56:59 -111.899993 0.083242 BFGS: 30 10:56:59 -111.904536 0.079918 BFGS: 31 10:57:00 -111.909551 0.082003 BFGS: 32 10:57:00 -111.916070 0.082766 BFGS: 33 10:57:01 -111.922755 0.070590 BFGS: 34 10:57:02 -111.928025 0.070576 BFGS: 35 10:57:02 -111.931646 0.067120 BFGS: 36 10:57:03 -111.935840 0.074532 BFGS: 37 10:57:04 -111.941227 0.068208 BFGS: 38 10:57:04 -111.945625 0.070233 BFGS: 39 10:57:05 -111.949097 0.057174 BFGS: 40 10:57:06 -111.951851 0.044189 BFGS: 41 10:57:06 -111.953250 0.040928 BFGS: 42 10:57:07 -111.954714 0.030708 BFGS: 43 10:57:07 -111.955446 0.027479 BFGS: 44 10:57:08 -111.955887 0.025933 BFGS: 45 10:57:09 -111.956205 0.023990 BFGS: 46 10:57:09 -111.956503 0.020637 BFGS: 47 10:57:10 -111.956725 0.016299 BFGS: 48 10:57:11 -111.956895 0.013705 BFGS: 49 10:57:11 -111.957055 0.012072 BFGS: 50 10:57:12 -111.957236 0.013994 BFGS: 51 10:57:12 -111.957418 0.014267 BFGS: 52 10:57:13 -111.957565 0.012365 BFGS: 53 10:57:14 -111.957677 0.014731 BFGS: 54 10:57:15 -111.957786 0.014916 BFGS: 55 10:57:15 -111.957918 0.012132 BFGS: 56 10:57:16 -111.958057 0.010152 BFGS: 57 10:57:17 -111.958167 0.008814 BFGS: 58 10:57:18 -111.958234 0.007980 BFGS: 59 10:57:19 -111.958276 0.007625 BFGS: 60 10:57:20 -111.958307 0.007427 BFGS: 61 10:57:21 -111.958329 0.007483 BFGS: 62 10:57:22 -111.958344 0.007694 BFGS: 63 10:57:22 -111.958357 0.007934 BFGS: 64 10:57:23 -111.958373 0.008144 BFGS: 65 10:57:24 -111.958393 0.008221 BFGS: 66 10:57:25 -111.958416 0.008081 BFGS: 67 10:57:26 -111.958440 0.007751 BFGS: 68 10:57:27 -111.958473 0.007273 BFGS: 69 10:57:28 -111.958519 0.006695 BFGS: 70 10:57:29 -111.958576 0.007586 BFGS: 71 10:57:30 -111.958625 0.008065 BFGS: 72 10:57:30 -111.958657 0.007124 BFGS: 73 10:57:31 -111.958681 0.006305 BFGS: 74 10:57:31 -111.958710 0.006365 BFGS: 75 10:57:32 -111.958751 0.007311 BFGS: 76 10:57:33 -111.958805 0.009511 BFGS: 77 10:57:33 -111.958873 0.009441 BFGS: 78 10:57:34 -111.958951 0.007751 BFGS: 79 10:57:35 -111.959021 0.005396 BFGS: 80 10:57:35 -111.959069 0.005482 BFGS: 81 10:57:36 -111.959102 0.006084 BFGS: 82 10:57:37 -111.959136 0.005730 BFGS: 83 10:57:38 -111.959186 0.007302 BFGS: 84 10:57:39 -111.959251 0.009254 BFGS: 85 10:57:40 -111.959318 0.009795 BFGS: 86 10:57:41 -111.959376 0.008277 BFGS: 87 10:57:41 -111.959431 0.006889 BFGS: 88 10:57:42 -111.959482 0.004747 BFGS: 89 10:57:43 -111.959521 0.004456 BFGS: 90 10:57:43 -111.959545 0.005925 BFGS: 91 10:57:44 -111.959563 0.006159 BFGS: 92 10:57:45 -111.959583 0.005676 BFGS: 93 10:57:46 -111.959605 0.004847 BFGS: 94 10:57:47 -111.959625 0.004313 BFGS: 95 10:57:48 -111.959643 0.004556 BFGS: 96 10:57:49 -111.959663 0.004423 BFGS: 97 10:57:49 -111.959689 0.004438 BFGS: 98 10:57:50 -111.959714 0.004765 BFGS: 99 10:57:51 -111.959736 0.005156 BFGS: 100 10:57:52 -111.959758 0.005007 BFGS: 101 10:57:53 -111.959782 0.003551 BFGS: 102 10:57:53 -111.959803 0.002313 BFGS: 103 10:57:54 -111.959813 0.002385 BFGS: 104 10:57:55 -111.959816 0.002391 BFGS: 105 10:57:55 -111.959818 0.002374 BFGS: 106 10:57:56 -111.959820 0.002338 BFGS: 107 10:57:57 -111.959823 0.002288 BFGS: 108 10:57:57 -111.959826 0.002242 BFGS: 109 10:57:58 -111.959828 0.002248 BFGS: 110 10:57:58 -111.959831 0.002292 BFGS: 111 10:57:59 -111.959832 0.002272 BFGS: 112 10:58:00 -111.959834 0.002217 BFGS: 113 10:58:00 -111.959835 0.002151 BFGS: 114 10:58:01 -111.959838 0.002075 BFGS: 115 10:58:02 -111.959842 0.002085 BFGS: 116 10:58:02 -111.959846 0.002026 BFGS: 117 10:58:03 -111.959849 0.002106 BFGS: 118 10:58:04 -111.959851 0.002181 BFGS: 119 10:58:05 -111.959852 0.002226 BFGS: 120 10:58:05 -111.959854 0.002256 BFGS: 121 10:58:06 -111.959857 0.002246 BFGS: 122 10:58:06 -111.959862 0.002876 BFGS: 123 10:58:07 -111.959870 0.003178 BFGS: 124 10:58:07 -111.959881 0.003450 BFGS: 125 10:58:08 -111.959898 0.003667 BFGS: 126 10:58:08 -111.959915 0.003738 BFGS: 127 10:58:09 -111.959927 0.003037 BFGS: 128 10:58:10 -111.959933 0.002551 BFGS: 129 10:58:11 -111.959938 0.002074 BFGS: 130 10:58:11 -111.959943 0.001934 BFGS: 131 10:58:12 -111.959947 0.001186 BFGS: 132 10:58:13 -111.959949 0.000830 BFGS: 133 10:58:13 -111.959949 0.000885 BFGS: 134 10:58:14 -111.959949 0.000903 BFGS: 135 10:58:14 -111.959950 0.000913 BFGS: 136 10:58:15 -111.959950 0.000909 BFGS: 137 10:58:16 -111.959951 0.000995 BFGS: 138 10:58:17 -111.959952 0.001518 BFGS: 139 10:58:17 -111.959955 0.002147 BFGS: 140 10:58:18 -111.959960 0.002772 BFGS: 141 10:58:18 -111.959970 0.002973 BFGS: 142 10:58:19 -111.959982 0.002154 BFGS: 143 10:58:19 -111.959988 0.000761 BFGS: 144 10:58:20 -111.959989 0.000196 BFGS: 145 10:58:20 -111.959989 0.000179 BFGS: 146 10:58:21 -111.959989 0.000176 BFGS: 147 10:58:22 -111.959989 0.000174 BFGS: 148 10:58:23 -111.959989 0.000171 BFGS: 149 10:58:24 -111.959989 0.000166 BFGS: 150 10:58:25 -111.959989 0.000165 BFGS: 151 10:58:25 -111.959989 0.000273 BFGS: 152 10:58:26 -111.959989 0.000388 BFGS: 153 10:58:27 -111.959989 0.000412 BFGS: 154 10:58:27 -111.959989 0.000259 BFGS: 155 10:58:28 -111.959990 0.000071 BFGS: 156 10:58:28 -111.959990 0.000005 BFGS: 157 10:58:29 -111.959990 0.000001 BFGS: 158 10:58:30 -111.959990 0.000000 BFGS: 159 10:58:31 -111.959990 0.000000 Minimization converged after 159 steps. Maximum force component: 1.4193309877548988e-09 eV/Angstrom Maximum stress component: 4.6436066328650665e-11 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 = [[1.07121389e-34 8.54056649e-01 0.00000000e+00] [5.00000000e-01 3.54056649e-01 1.20578629e-19] [4.70815781e-35 1.45943351e-01 0.00000000e+00] [5.00000000e-01 6.45943351e-01 2.41157258e-19] [1.11533202e-16 7.48519744e-01 5.00000000e-01] [5.00000000e-01 2.48519744e-01 5.00000000e-01] [1.11544816e-16 2.51480256e-01 5.00000000e-01] [5.00000000e-01 7.51480256e-01 5.00000000e-01] [9.57574257e-02 0.00000000e+00 1.13920075e-01] [9.04242574e-01 0.00000000e+00 8.86079925e-01] [5.95757426e-01 5.00000000e-01 1.13920075e-01] [4.04242574e-01 5.00000000e-01 8.86079925e-01] [2.59988083e-01 0.00000000e+00 6.11935492e-01] [7.40011917e-01 0.00000000e+00 3.88064508e-01] [7.59988083e-01 5.00000000e-01 6.11935492e-01] [2.40011917e-01 5.00000000e-01 3.88064508e-01] [1.89917730e-01 8.73265200e-01 8.69577566e-01] [8.10082270e-01 8.73265200e-01 1.30422434e-01] [6.89917730e-01 3.73265200e-01 8.69577566e-01] [3.10082270e-01 3.73265200e-01 1.30422434e-01] [8.10082270e-01 1.26734800e-01 1.30422434e-01] [1.89917730e-01 1.26734800e-01 8.69577566e-01] [3.10082270e-01 6.26734800e-01 1.30422434e-01] [6.89917730e-01 6.26734800e-01 8.69577566e-01] [6.26550126e-01 3.14600272e-01 2.07231629e-01] [3.73449874e-01 3.14600272e-01 7.92768371e-01] [1.26550126e-01 8.14600272e-01 2.07231629e-01] [8.73449874e-01 8.14600272e-01 7.92768371e-01] [3.73449874e-01 6.85399728e-01 7.92768371e-01] [6.26550126e-01 6.85399728e-01 2.07231629e-01] [8.73449874e-01 1.85399728e-01 7.92768371e-01] [1.26550126e-01 1.85399728e-01 2.07231629e-01] [3.23987292e-01 8.20460078e-01 5.75236473e-01] [6.76012708e-01 8.20460078e-01 4.24763527e-01] [8.23987292e-01 3.20460078e-01 5.75236473e-01] [1.76012708e-01 3.20460078e-01 4.24763527e-01] [6.76012708e-01 1.79539922e-01 4.24763527e-01] [3.23987292e-01 1.79539922e-01 5.75236473e-01] [1.76012708e-01 6.79539922e-01 4.24763527e-01] [8.23987292e-01 6.79539922e-01 5.75236473e-01] [1.45676510e-01 8.59527639e-01 5.43925629e-01] [8.54323490e-01 8.59527639e-01 4.56074371e-01] [6.45676510e-01 3.59527639e-01 5.43925629e-01] [3.54323490e-01 3.59527639e-01 4.56074371e-01] [8.54323490e-01 1.40472361e-01 4.56074371e-01] [1.45676510e-01 1.40472361e-01 5.43925629e-01] [3.54323490e-01 6.40472361e-01 4.56074371e-01] [6.45676510e-01 6.40472361e-01 5.43925629e-01] [6.02485210e-01 3.85979067e-01 4.90664639e-02] [3.97514790e-01 3.85979067e-01 9.50933536e-01] [1.02485210e-01 8.85979067e-01 4.90664639e-02] [8.97514790e-01 8.85979067e-01 9.50933536e-01] [3.97514790e-01 6.14020933e-01 9.50933536e-01] [6.02485210e-01 6.14020933e-01 4.90664639e-02] [8.97514790e-01 1.14020933e-01 9.50933536e-01] [1.02485210e-01 1.14020933e-01 4.90664639e-02] [2.29407395e-01 8.87834913e-01 6.51599404e-01] [7.70592605e-01 8.87834913e-01 3.48400596e-01] [7.29407395e-01 3.87834913e-01 6.51599404e-01] [2.70592605e-01 3.87834913e-01 3.48400596e-01] [7.70592605e-01 1.12165087e-01 3.48400596e-01] [2.29407395e-01 1.12165087e-01 6.51599404e-01] [2.70592605e-01 6.12165087e-01 3.48400596e-01] [7.29407395e-01 6.12165087e-01 6.51599404e-01] [6.11419622e-01 2.77381097e-01 4.16764161e-01] [3.88580378e-01 2.77381097e-01 5.83235839e-01] [1.11419622e-01 7.77381097e-01 4.16764161e-01] [8.88580378e-01 7.77381097e-01 5.83235839e-01] [3.88580378e-01 7.22618903e-01 5.83235839e-01] [6.11419622e-01 7.22618903e-01 4.16764161e-01] [8.88580378e-01 2.22618903e-01 5.83235839e-01] [1.11419622e-01 2.22618903e-01 4.16764161e-01]] cellpar = Cell([[13.93368519935776, 3.2647134321929785e-19, 0.005927761665125566], [3.2559052732634874e-19, 13.509471296840891, 1.2073714252643131e-17], [1.595916348330007, 6.4755054535839316e-18, 7.194007845369364]]) forces = [[-6.01009938e-30 -2.49372320e-10 -2.22869575e-28] [-6.01009938e-30 -2.49372320e-10 -2.22869575e-28] [ 6.01009938e-30 2.49372320e-10 2.22869575e-28] [ 6.01009938e-30 2.49372320e-10 2.22869575e-28] [ 3.52811527e-30 1.46389308e-10 1.30831373e-28] [ 3.52811527e-30 1.46389308e-10 1.30831373e-28] [-3.52811527e-30 -1.46389308e-10 -1.30831373e-28] [-3.52811527e-30 -1.46389308e-10 -1.30831373e-28] [ 4.24636497e-10 -1.21912012e-27 -1.37306363e-09] [-4.24636497e-10 1.21912012e-27 1.37306363e-09] [ 4.24636497e-10 -1.21912012e-27 -1.37306363e-09] [-4.24636497e-10 1.21912012e-27 1.37306363e-09] [ 1.19364459e-09 3.67470638e-28 3.79835989e-10] [-1.19364459e-09 -3.67470638e-28 -3.79835989e-10] [ 1.19364459e-09 3.67470638e-28 3.79835989e-10] [-1.19364459e-09 -3.67470638e-28 -3.79835989e-10] [ 1.67081903e-10 2.16109002e-10 6.00868703e-10] [-1.67081903e-10 2.16109002e-10 -6.00868703e-10] [ 1.67081903e-10 2.16109002e-10 6.00868703e-10] [-1.67081903e-10 2.16109002e-10 -6.00868703e-10] [-1.67081903e-10 -2.16109002e-10 -6.00868703e-10] [ 1.67081903e-10 -2.16109002e-10 6.00868703e-10] [-1.67081903e-10 -2.16109002e-10 -6.00868703e-10] [ 1.67081903e-10 -2.16109002e-10 6.00868703e-10] [-1.54571812e-10 -1.46092975e-10 -7.12085891e-10] [ 1.54571812e-10 -1.46092975e-10 7.12085891e-10] [-1.54571812e-10 -1.46092975e-10 -7.12085891e-10] [ 1.54571812e-10 -1.46092975e-10 7.12085891e-10] [ 1.54571812e-10 1.46092975e-10 7.12085891e-10] [-1.54571812e-10 1.46092975e-10 -7.12085891e-10] [ 1.54571812e-10 1.46092975e-10 7.12085891e-10] [-1.54571812e-10 1.46092975e-10 -7.12085891e-10] [ 3.33895201e-11 -1.96681046e-10 2.34009295e-10] [-3.33895201e-11 -1.96681046e-10 -2.34009295e-10] [ 3.33895201e-11 -1.96681046e-10 2.34009295e-10] [-3.33895201e-11 -1.96681046e-10 -2.34009295e-10] [-3.33895201e-11 1.96681046e-10 -2.34009295e-10] [ 3.33895201e-11 1.96681046e-10 2.34009295e-10] [-3.33895201e-11 1.96681046e-10 -2.34009295e-10] [ 3.33895201e-11 1.96681046e-10 2.34009295e-10] [-1.38507328e-10 1.41933099e-09 9.24321480e-10] [ 1.38507328e-10 1.41933099e-09 -9.24321480e-10] [-1.38507328e-10 1.41933099e-09 9.24321480e-10] [ 1.38507328e-10 1.41933099e-09 -9.24321480e-10] [ 1.38507328e-10 -1.41933099e-09 -9.24321480e-10] [-1.38507328e-10 -1.41933099e-09 9.24321480e-10] [ 1.38507328e-10 -1.41933099e-09 -9.24321480e-10] [-1.38507328e-10 -1.41933099e-09 9.24321480e-10] [-2.76204824e-10 6.22630425e-10 4.85603528e-10] [ 2.76204824e-10 6.22630425e-10 -4.85603528e-10] [-2.76204824e-10 6.22630425e-10 4.85603528e-10] [ 2.76204824e-10 6.22630425e-10 -4.85603528e-10] [ 2.76204824e-10 -6.22630425e-10 -4.85603528e-10] [-2.76204824e-10 -6.22630425e-10 4.85603528e-10] [ 2.76204824e-10 -6.22630425e-10 -4.85603528e-10] [-2.76204824e-10 -6.22630425e-10 4.85603528e-10] [-3.76591438e-10 -5.91804813e-10 -1.30289587e-09] [ 3.76591438e-10 -5.91804813e-10 1.30289587e-09] [-3.76591438e-10 -5.91804813e-10 -1.30289587e-09] [ 3.76591438e-10 -5.91804813e-10 1.30289587e-09] [ 3.76591438e-10 5.91804813e-10 1.30289587e-09] [-3.76591438e-10 5.91804813e-10 -1.30289587e-09] [ 3.76591438e-10 5.91804813e-10 1.30289587e-09] [-3.76591438e-10 5.91804813e-10 -1.30289587e-09] [ 4.37715606e-10 -7.55379073e-10 -1.26954630e-10] [-4.37715606e-10 -7.55379073e-10 1.26954630e-10] [ 4.37715606e-10 -7.55379073e-10 -1.26954630e-10] [-4.37715606e-10 -7.55379073e-10 1.26954630e-10] [-4.37715606e-10 7.55379073e-10 1.26954630e-10] [ 4.37715606e-10 7.55379073e-10 -1.26954630e-10] [-4.37715606e-10 7.55379073e-10 1.26954630e-10] [ 4.37715606e-10 7.55379073e-10 -1.26954630e-10]] stress = [-4.64360663e-11 4.18538880e-12 1.61468896e-11 -9.29876574e-28 2.12244110e-11 1.19816922e-30] energy per atom = -1.5549998546379136 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0