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 16:30:43 -111.455383 0.3503 BFGS: 1 16:30:43 -111.490918 0.3030 BFGS: 2 16:30:44 -111.592028 0.1642 BFGS: 3 16:30:44 -111.598200 0.1616 BFGS: 4 16:30:44 -111.630380 0.1397 BFGS: 5 16:30:44 -111.632898 0.1391 BFGS: 6 16:30:44 -111.645258 0.1352 BFGS: 7 16:30:44 -111.654741 0.1331 BFGS: 8 16:30:44 -111.667418 0.1291 BFGS: 9 16:30:45 -111.679215 0.1236 BFGS: 10 16:30:45 -111.693428 0.1175 BFGS: 11 16:30:45 -111.707440 0.1295 BFGS: 12 16:30:45 -111.721204 0.1227 BFGS: 13 16:30:45 -111.734277 0.1080 BFGS: 14 16:30:45 -111.746838 0.1277 BFGS: 15 16:30:45 -111.759442 0.1313 BFGS: 16 16:30:46 -111.771812 0.1127 BFGS: 17 16:30:46 -111.783158 0.1232 BFGS: 18 16:30:46 -111.793332 0.1201 BFGS: 19 16:30:46 -111.803614 0.1275 BFGS: 20 16:30:46 -111.815032 0.1451 BFGS: 21 16:30:46 -111.827276 0.1535 BFGS: 22 16:30:46 -111.839677 0.1486 BFGS: 23 16:30:46 -111.851701 0.1350 BFGS: 24 16:30:47 -111.862888 0.1166 BFGS: 25 16:30:47 -111.872928 0.1114 BFGS: 26 16:30:47 -111.881641 0.1045 BFGS: 27 16:30:47 -111.888968 0.0942 BFGS: 28 16:30:47 -111.894993 0.0883 BFGS: 29 16:30:47 -111.899993 0.0832 BFGS: 30 16:30:48 -111.904536 0.0799 BFGS: 31 16:30:48 -111.909551 0.0820 BFGS: 32 16:30:48 -111.916070 0.0828 BFGS: 33 16:30:48 -111.922755 0.0706 BFGS: 34 16:30:49 -111.928025 0.0706 BFGS: 35 16:30:49 -111.931646 0.0671 BFGS: 36 16:30:49 -111.935840 0.0745 BFGS: 37 16:30:50 -111.941227 0.0682 BFGS: 38 16:30:50 -111.945625 0.0702 BFGS: 39 16:30:50 -111.949097 0.0572 BFGS: 40 16:30:51 -111.951851 0.0442 BFGS: 41 16:30:51 -111.953250 0.0409 BFGS: 42 16:30:52 -111.954714 0.0307 BFGS: 43 16:30:52 -111.955446 0.0275 BFGS: 44 16:30:52 -111.955887 0.0259 BFGS: 45 16:30:53 -111.956205 0.0240 BFGS: 46 16:30:53 -111.956503 0.0206 BFGS: 47 16:30:53 -111.956725 0.0163 BFGS: 48 16:30:54 -111.956895 0.0137 BFGS: 49 16:30:55 -111.957055 0.0121 BFGS: 50 16:30:56 -111.957236 0.0140 BFGS: 51 16:30:56 -111.957418 0.0143 BFGS: 52 16:30:57 -111.957565 0.0124 BFGS: 53 16:30:58 -111.957677 0.0147 BFGS: 54 16:30:58 -111.957786 0.0149 BFGS: 55 16:30:59 -111.957918 0.0121 BFGS: 56 16:30:59 -111.958057 0.0102 BFGS: 57 16:30:59 -111.958167 0.0088 BFGS: 58 16:31:00 -111.958234 0.0080 BFGS: 59 16:31:00 -111.958276 0.0076 BFGS: 60 16:31:01 -111.958307 0.0074 BFGS: 61 16:31:01 -111.958329 0.0075 BFGS: 62 16:31:02 -111.958344 0.0077 BFGS: 63 16:31:02 -111.958357 0.0079 BFGS: 64 16:31:03 -111.958373 0.0081 BFGS: 65 16:31:03 -111.958393 0.0082 BFGS: 66 16:31:03 -111.958416 0.0081 BFGS: 67 16:31:03 -111.958440 0.0078 BFGS: 68 16:31:04 -111.958473 0.0073 BFGS: 69 16:31:05 -111.958519 0.0067 BFGS: 70 16:31:05 -111.958576 0.0076 BFGS: 71 16:31:05 -111.958625 0.0081 BFGS: 72 16:31:06 -111.958657 0.0071 BFGS: 73 16:31:07 -111.958681 0.0063 BFGS: 74 16:31:08 -111.958710 0.0064 BFGS: 75 16:31:08 -111.958751 0.0073 BFGS: 76 16:31:08 -111.958805 0.0095 BFGS: 77 16:31:09 -111.958873 0.0094 BFGS: 78 16:31:09 -111.958951 0.0078 BFGS: 79 16:31:09 -111.959021 0.0054 BFGS: 80 16:31:09 -111.959069 0.0055 BFGS: 81 16:31:10 -111.959102 0.0061 BFGS: 82 16:31:10 -111.959136 0.0057 BFGS: 83 16:31:11 -111.959186 0.0073 BFGS: 84 16:31:11 -111.959251 0.0093 BFGS: 85 16:31:12 -111.959318 0.0098 BFGS: 86 16:31:12 -111.959376 0.0083 BFGS: 87 16:31:13 -111.959431 0.0069 BFGS: 88 16:31:13 -111.959482 0.0047 BFGS: 89 16:31:14 -111.959521 0.0045 BFGS: 90 16:31:14 -111.959545 0.0059 BFGS: 91 16:31:14 -111.959563 0.0062 BFGS: 92 16:31:15 -111.959583 0.0057 BFGS: 93 16:31:15 -111.959605 0.0048 BFGS: 94 16:31:16 -111.959625 0.0043 BFGS: 95 16:31:16 -111.959643 0.0046 BFGS: 96 16:31:16 -111.959663 0.0044 BFGS: 97 16:31:16 -111.959689 0.0044 BFGS: 98 16:31:17 -111.959714 0.0048 BFGS: 99 16:31:17 -111.959736 0.0052 BFGS: 100 16:31:18 -111.959758 0.0050 BFGS: 101 16:31:18 -111.959782 0.0036 BFGS: 102 16:31:18 -111.959803 0.0023 BFGS: 103 16:31:19 -111.959813 0.0024 BFGS: 104 16:31:20 -111.959816 0.0024 BFGS: 105 16:31:20 -111.959818 0.0024 BFGS: 106 16:31:20 -111.959820 0.0023 BFGS: 107 16:31:21 -111.959823 0.0023 BFGS: 108 16:31:21 -111.959826 0.0022 BFGS: 109 16:31:22 -111.959828 0.0022 BFGS: 110 16:31:22 -111.959831 0.0023 BFGS: 111 16:31:23 -111.959832 0.0023 BFGS: 112 16:31:23 -111.959834 0.0022 BFGS: 113 16:31:23 -111.959835 0.0022 BFGS: 114 16:31:24 -111.959838 0.0021 BFGS: 115 16:31:24 -111.959842 0.0021 BFGS: 116 16:31:24 -111.959846 0.0020 BFGS: 117 16:31:25 -111.959849 0.0021 BFGS: 118 16:31:25 -111.959851 0.0022 BFGS: 119 16:31:25 -111.959852 0.0022 BFGS: 120 16:31:26 -111.959854 0.0023 BFGS: 121 16:31:26 -111.959857 0.0022 BFGS: 122 16:31:26 -111.959862 0.0029 BFGS: 123 16:31:27 -111.959870 0.0032 BFGS: 124 16:31:27 -111.959881 0.0034 BFGS: 125 16:31:27 -111.959898 0.0037 BFGS: 126 16:31:28 -111.959915 0.0037 BFGS: 127 16:31:28 -111.959927 0.0030 BFGS: 128 16:31:29 -111.959933 0.0026 BFGS: 129 16:31:29 -111.959938 0.0021 BFGS: 130 16:31:29 -111.959943 0.0019 BFGS: 131 16:31:30 -111.959947 0.0012 BFGS: 132 16:31:30 -111.959949 0.0008 BFGS: 133 16:31:30 -111.959949 0.0009 BFGS: 134 16:31:30 -111.959949 0.0009 BFGS: 135 16:31:31 -111.959950 0.0009 BFGS: 136 16:31:31 -111.959950 0.0009 BFGS: 137 16:31:31 -111.959951 0.0010 BFGS: 138 16:31:32 -111.959952 0.0015 BFGS: 139 16:31:32 -111.959955 0.0021 BFGS: 140 16:31:32 -111.959960 0.0028 BFGS: 141 16:31:33 -111.959970 0.0030 BFGS: 142 16:31:33 -111.959982 0.0022 BFGS: 143 16:31:33 -111.959988 0.0008 BFGS: 144 16:31:34 -111.959989 0.0002 BFGS: 145 16:31:34 -111.959989 0.0002 BFGS: 146 16:31:34 -111.959989 0.0002 BFGS: 147 16:31:34 -111.959989 0.0002 BFGS: 148 16:31:35 -111.959989 0.0002 BFGS: 149 16:31:35 -111.959989 0.0002 BFGS: 150 16:31:36 -111.959989 0.0002 BFGS: 151 16:31:36 -111.959989 0.0003 BFGS: 152 16:31:37 -111.959989 0.0004 BFGS: 153 16:31:37 -111.959989 0.0004 BFGS: 154 16:31:37 -111.959989 0.0003 BFGS: 155 16:31:38 -111.959990 0.0001 BFGS: 156 16:31:38 -111.959990 0.0000 BFGS: 157 16:31:39 -111.959990 0.0000 BFGS: 158 16:31:39 -111.959990 0.0000 BFGS: 159 16:31:39 -111.959990 0.0000 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