element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC72_12_2ghi4j_3j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', 'y3', '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: ['13.375', '1.6462953', '0.96721495', '158.0093', '0.096012446', '0.27123811', '0.56079926', '0.82142989', '0.93387838', '0.17737524', '0.70610318', '0.56443305', '0.69414831', '0.71530866', '0.02531264', '0.59903848', '0.81076724', '0.28787689', '0.88339149', '0.60811302', '0.21326127', '0.4383516', '0.75098676', '0.82270053', '0.031163297', '0.67901558', '0.72181474', '0.76002889', '0.56734201', '0.18842256'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.09601245 0. ] [0. 0.27123811 0. ] [0. 0.06079926 0.5 ] [0.88755151 0. 0.7089814 ] [0.11294219 0.20610318 0.79031743] [0.16883567 0.21530866 0.36298398] [0.81116159 0.31076724 0.91020007] [0.17013022 0.10811302 0.55352171] [0.11565107 0.25098676 0.05400267] [0.80934856 0.17901558 0.34051185] [0.07160633 0.06734201 0.33163522]] spacegroup = 12 cell = [[14.372, 0, 0], [0, 22.0192, 0], [-2.2464020802873, 0, 4.508107356051]] ========================================= Step Time Energy fmax BFGS: 0 15:51:06 -641.342686 1.861926 BFGS: 1 15:51:06 -642.344640 0.874770 BFGS: 2 15:51:07 -642.717795 0.551095 BFGS: 3 15:51:08 -642.870104 0.385711 BFGS: 4 15:51:09 -642.941675 0.381821 BFGS: 5 15:51:09 -642.989417 0.302307 BFGS: 6 15:51:10 -643.037949 0.263452 BFGS: 7 15:51:10 -643.068973 0.285409 BFGS: 8 15:51:10 -643.087729 0.315548 BFGS: 9 15:51:11 -643.106985 0.345778 BFGS: 10 15:51:11 -643.128412 0.374622 BFGS: 11 15:51:11 -643.147569 0.385878 BFGS: 12 15:51:12 -643.166016 0.382936 BFGS: 13 15:51:13 -643.186144 0.369853 BFGS: 14 15:51:13 -643.206272 0.356144 BFGS: 15 15:51:14 -643.226196 0.342993 BFGS: 16 15:51:14 -643.245176 0.330438 BFGS: 17 15:51:15 -643.262634 0.317665 BFGS: 18 15:51:15 -643.278488 0.304319 BFGS: 19 15:51:15 -643.293010 0.290908 BFGS: 20 15:51:15 -643.306592 0.277172 BFGS: 21 15:51:15 -643.319677 0.262426 BFGS: 22 15:51:15 -643.332635 0.247038 BFGS: 23 15:51:15 -643.345674 0.231751 BFGS: 24 15:51:15 -643.358838 0.216737 BFGS: 25 15:51:15 -643.372141 0.202215 BFGS: 26 15:51:16 -643.385540 0.188467 BFGS: 27 15:51:16 -643.398950 0.182427 BFGS: 28 15:51:16 -643.412354 0.177431 BFGS: 29 15:51:17 -643.425690 0.170963 BFGS: 30 15:51:18 -643.438932 0.168127 BFGS: 31 15:51:19 -643.452074 0.169915 BFGS: 32 15:51:20 -643.465126 0.171274 BFGS: 33 15:51:20 -643.478094 0.172258 BFGS: 34 15:51:21 -643.491005 0.172895 BFGS: 35 15:51:21 -643.503851 0.173269 BFGS: 36 15:51:22 -643.516668 0.173389 BFGS: 37 15:51:22 -643.529486 0.173301 BFGS: 38 15:51:23 -643.542333 0.173051 BFGS: 39 15:51:23 -643.555264 0.172625 BFGS: 40 15:51:24 -643.568255 0.172046 BFGS: 41 15:51:25 -643.581348 0.171370 BFGS: 42 15:51:26 -643.594564 0.170600 BFGS: 43 15:51:27 -643.607918 0.169788 BFGS: 44 15:51:27 -643.621448 0.176058 BFGS: 45 15:51:27 -643.635168 0.185414 BFGS: 46 15:51:27 -643.649067 0.194373 BFGS: 47 15:51:28 -643.663128 0.202907 BFGS: 48 15:51:29 -643.677442 0.210945 BFGS: 49 15:51:30 -643.691958 0.218594 BFGS: 50 15:51:31 -643.706670 0.225837 BFGS: 51 15:51:31 -643.721632 0.232687 BFGS: 52 15:51:32 -643.736802 0.239168 BFGS: 53 15:51:33 -643.752095 0.245334 BFGS: 54 15:51:33 -643.767525 0.251124 BFGS: 55 15:51:34 -643.783108 0.256521 BFGS: 56 15:51:36 -643.798841 0.261527 BFGS: 57 15:51:36 -643.814718 0.266148 BFGS: 58 15:51:37 -643.830734 0.270380 BFGS: 59 15:51:38 -643.846866 0.274149 BFGS: 60 15:51:38 -643.863115 0.277431 BFGS: 61 15:51:39 -643.879471 0.280341 BFGS: 62 15:51:40 -643.895934 0.282843 BFGS: 63 15:51:41 -643.912496 0.284913 BFGS: 64 15:51:41 -643.929201 0.286485 BFGS: 65 15:51:42 -643.945992 0.287604 BFGS: 66 15:51:42 -643.962890 0.288211 BFGS: 67 15:51:43 -643.979845 0.288332 BFGS: 68 15:51:44 -643.996845 0.287934 BFGS: 69 15:51:44 -644.013870 0.286991 BFGS: 70 15:51:44 -644.030898 0.285465 BFGS: 71 15:51:45 -644.047953 0.283289 BFGS: 72 15:51:45 -644.064915 0.280578 BFGS: 73 15:51:46 -644.081817 0.277201 BFGS: 74 15:51:46 -644.098563 0.273168 BFGS: 75 15:51:46 -644.115194 0.268284 BFGS: 76 15:51:47 -644.131688 0.262428 BFGS: 77 15:51:47 -644.148022 0.255448 BFGS: 78 15:51:48 -644.164132 0.246954 BFGS: 79 15:51:48 -644.179943 0.237012 BFGS: 80 15:51:49 -644.195342 0.225675 BFGS: 81 15:51:49 -644.210318 0.212580 BFGS: 82 15:51:49 -644.224710 0.197533 BFGS: 83 15:51:50 -644.238465 0.179717 BFGS: 84 15:51:50 -644.251379 0.158549 BFGS: 85 15:51:51 -644.263370 0.132215 BFGS: 86 15:51:51 -644.273898 0.097861 BFGS: 87 15:51:52 -644.281792 0.097953 BFGS: 88 15:51:52 -644.284699 0.097029 BFGS: 89 15:51:53 -644.289774 0.094156 BFGS: 90 15:51:53 -644.292768 0.090159 BFGS: 91 15:51:54 -644.294576 0.087084 BFGS: 92 15:51:54 -644.295845 0.082997 BFGS: 93 15:51:55 -644.297479 0.086555 BFGS: 94 15:51:55 -644.300420 0.084754 BFGS: 95 15:51:56 -644.304418 0.078416 BFGS: 96 15:51:56 -644.308590 0.085772 BFGS: 97 15:51:57 -644.312052 0.075096 BFGS: 98 15:51:57 -644.315312 0.059318 BFGS: 99 15:51:58 -644.317891 0.055985 BFGS: 100 15:51:58 -644.319636 0.049602 BFGS: 101 15:51:59 -644.321045 0.042808 BFGS: 102 15:52:00 -644.322228 0.041486 BFGS: 103 15:52:00 -644.323199 0.037813 BFGS: 104 15:52:01 -644.324021 0.031957 BFGS: 105 15:52:01 -644.324845 0.032168 BFGS: 106 15:52:02 -644.325889 0.037986 BFGS: 107 15:52:02 -644.327160 0.045678 BFGS: 108 15:52:03 -644.328479 0.058495 BFGS: 109 15:52:03 -644.329738 0.058035 BFGS: 110 15:52:04 -644.331176 0.045767 BFGS: 111 15:52:04 -644.333334 0.045617 BFGS: 112 15:52:05 -644.335705 0.058214 BFGS: 113 15:52:05 -644.337896 0.061123 BFGS: 114 15:52:05 -644.339974 0.058112 BFGS: 115 15:52:06 -644.341866 0.050583 BFGS: 116 15:52:06 -644.343459 0.040097 BFGS: 117 15:52:07 -644.344673 0.027762 BFGS: 118 15:52:07 -644.345433 0.021558 BFGS: 119 15:52:07 -644.345747 0.018973 BFGS: 120 15:52:08 -644.346211 0.017516 BFGS: 121 15:52:08 -644.346423 0.016556 BFGS: 122 15:52:09 -644.346529 0.015877 BFGS: 123 15:52:09 -644.346590 0.015747 BFGS: 124 15:52:10 -644.346648 0.015995 BFGS: 125 15:52:10 -644.346696 0.016321 BFGS: 126 15:52:10 -644.346737 0.016422 BFGS: 127 15:52:11 -644.346777 0.016038 BFGS: 128 15:52:11 -644.346821 0.015093 BFGS: 129 15:52:12 -644.346874 0.013554 BFGS: 130 15:52:12 -644.346946 0.013661 BFGS: 131 15:52:12 -644.347044 0.016547 BFGS: 132 15:52:13 -644.347173 0.015028 BFGS: 133 15:52:13 -644.347333 0.019131 BFGS: 134 15:52:13 -644.347525 0.022357 BFGS: 135 15:52:14 -644.347738 0.020575 BFGS: 136 15:52:14 -644.347919 0.012763 BFGS: 137 15:52:15 -644.348009 0.007388 BFGS: 138 15:52:15 -644.348033 0.005395 BFGS: 139 15:52:15 -644.348037 0.005353 BFGS: 140 15:52:16 -644.348038 0.005310 BFGS: 141 15:52:16 -644.348040 0.005228 BFGS: 142 15:52:17 -644.348043 0.005083 BFGS: 143 15:52:17 -644.348049 0.005895 BFGS: 144 15:52:18 -644.348063 0.008624 BFGS: 145 15:52:18 -644.348087 0.010441 BFGS: 146 15:52:19 -644.348118 0.008808 BFGS: 147 15:52:19 -644.348138 0.003987 BFGS: 148 15:52:20 -644.348143 0.001103 BFGS: 149 15:52:20 -644.348144 0.000582 BFGS: 150 15:52:20 -644.348144 0.000317 BFGS: 151 15:52:21 -644.348144 0.000113 BFGS: 152 15:52:21 -644.348144 0.000046 BFGS: 153 15:52:22 -644.348144 0.000021 BFGS: 154 15:52:22 -644.348144 0.000008 BFGS: 155 15:52:23 -644.348144 0.000002 BFGS: 156 15:52:23 -644.348144 0.000001 BFGS: 157 15:52:24 -644.348144 0.000000 BFGS: 158 15:52:25 -644.348144 0.000000 BFGS: 159 15:52:26 -644.348144 0.000000 BFGS: 160 15:52:27 -644.348144 0.000000 Minimization converged after 160 steps. Maximum force component: 3.80317762968363e-09 eV/Angstrom Maximum stress component: 6.573523926225072e-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 = [[1.25606148e-34 9.43741538e-02 9.03225179e-34] [5.00000000e-01 5.94374154e-01 1.39931102e-16] [0.00000000e+00 9.05625846e-01 0.00000000e+00] [5.00000000e-01 4.05625846e-01 1.39931102e-16] [5.62034291e-35 2.54525521e-01 3.61290072e-34] [5.00000000e-01 7.54525521e-01 1.39931102e-16] [6.81253686e-36 7.45474479e-01 0.00000000e+00] [5.00000000e-01 2.45474479e-01 1.43185313e-16] [2.35628511e-16 6.02049868e-02 5.00000000e-01] [5.00000000e-01 5.60204987e-01 5.00000000e-01] [2.35612490e-16 9.39795013e-01 5.00000000e-01] [5.00000000e-01 4.39795013e-01 5.00000000e-01] [8.87058810e-01 8.06730871e-17 6.97173942e-01] [1.12941190e-01 8.06730871e-17 3.02826058e-01] [3.87058810e-01 5.00000000e-01 6.97173942e-01] [6.12941190e-01 5.00000000e-01 3.02826058e-01] [1.14813225e-01 2.10384775e-01 7.21206052e-01] [8.85186775e-01 2.10384775e-01 2.78793948e-01] [6.14813225e-01 7.10384775e-01 7.21206052e-01] [3.85186775e-01 7.10384775e-01 2.78793948e-01] [8.85186775e-01 7.89615225e-01 2.78793948e-01] [1.14813225e-01 7.89615225e-01 7.21206052e-01] [3.85186775e-01 2.89615225e-01 2.78793948e-01] [6.14813225e-01 2.89615225e-01 7.21206052e-01] [1.85439583e-01 2.01191215e-01 3.11108642e-01] [8.14560417e-01 2.01191215e-01 6.88891358e-01] [6.85439583e-01 7.01191215e-01 3.11108642e-01] [3.14560417e-01 7.01191215e-01 6.88891358e-01] [8.14560417e-01 7.98808785e-01 6.88891358e-01] [1.85439583e-01 7.98808785e-01 3.11108642e-01] [3.14560417e-01 2.98808785e-01 6.88891358e-01] [6.85439583e-01 2.98808785e-01 3.11108642e-01] [8.18507792e-01 3.05443675e-01 9.12714670e-01] [1.81492208e-01 3.05443675e-01 8.72853295e-02] [3.18507792e-01 8.05443675e-01 9.12714670e-01] [6.81492208e-01 8.05443675e-01 8.72853295e-02] [1.81492208e-01 6.94556325e-01 8.72853295e-02] [8.18507792e-01 6.94556325e-01 9.12714670e-01] [6.81492208e-01 1.94556325e-01 8.72853295e-02] [3.18507792e-01 1.94556325e-01 9.12714670e-01] [1.75643458e-01 1.07010886e-01 5.79479540e-01] [8.24356542e-01 1.07010886e-01 4.20520460e-01] [6.75643458e-01 6.07010886e-01 5.79479540e-01] [3.24356542e-01 6.07010886e-01 4.20520460e-01] [8.24356542e-01 8.92989114e-01 4.20520460e-01] [1.75643458e-01 8.92989114e-01 5.79479540e-01] [3.24356542e-01 3.92989114e-01 4.20520460e-01] [6.75643458e-01 3.92989114e-01 5.79479540e-01] [1.15152124e-01 2.43608998e-01 1.55955953e-02] [8.84847876e-01 2.43608998e-01 9.84404405e-01] [6.15152124e-01 7.43608998e-01 1.55955953e-02] [3.84847876e-01 7.43608998e-01 9.84404405e-01] [8.84847876e-01 7.56391002e-01 9.84404405e-01] [1.15152124e-01 7.56391002e-01 1.55955953e-02] [3.84847876e-01 2.56391002e-01 9.84404405e-01] [6.15152124e-01 2.56391002e-01 1.55955953e-02] [8.00595839e-01 1.76936561e-01 3.61245051e-01] [1.99404161e-01 1.76936561e-01 6.38754949e-01] [3.00595839e-01 6.76936561e-01 3.61245051e-01] [6.99404161e-01 6.76936561e-01 6.38754949e-01] [1.99404161e-01 8.23063439e-01 6.38754949e-01] [8.00595839e-01 8.23063439e-01 3.61245051e-01] [6.99404161e-01 3.23063439e-01 6.38754949e-01] [3.00595839e-01 3.23063439e-01 3.61245051e-01] [7.62267486e-02 6.61396560e-02 3.43906263e-01] [9.23773251e-01 6.61396560e-02 6.56093737e-01] [5.76226749e-01 5.66139656e-01 3.43906263e-01] [4.23773251e-01 5.66139656e-01 6.56093737e-01] [9.23773251e-01 9.33860344e-01 6.56093737e-01] [7.62267486e-02 9.33860344e-01 3.43906263e-01] [4.23773251e-01 4.33860344e-01 6.56093737e-01] [5.76226749e-01 4.33860344e-01 3.43906263e-01]] cellpar = Cell([[14.135189164759446, 2.0143829318032048e-19, -0.2321188941285034], [2.5745558899498854e-19, 22.47342954110311, 2.7361235533827335e-17], [-2.283330993827437, 5.4251958739337926e-18, 4.302057501437635]]) forces = [[-2.62596773e-29 -2.29222061e-09 -2.79076177e-27] [-2.62596773e-29 -2.29222061e-09 -2.79076177e-27] [ 2.62596773e-29 2.29222061e-09 2.79076177e-27] [ 2.62596773e-29 2.29222061e-09 2.79076177e-27] [ 2.92940308e-29 2.55709087e-09 3.11323937e-27] [ 2.92940308e-29 2.55709087e-09 3.11323937e-27] [-2.92940308e-29 -2.55709087e-09 -3.11323937e-27] [-2.92940308e-29 -2.55709087e-09 -3.11323937e-27] [-3.20955355e-29 -2.80163564e-09 -3.41097083e-27] [-3.20955355e-29 -2.80163564e-09 -3.41097083e-27] [ 3.20955355e-29 2.80163564e-09 3.41097083e-27] [ 3.20955355e-29 2.80163564e-09 3.41097083e-27] [ 3.51464766e-09 1.96358719e-27 1.43745470e-09] [-3.51464766e-09 -1.96358719e-27 -1.43745470e-09] [ 3.51464766e-09 1.96358719e-27 1.43745470e-09] [-3.51464766e-09 -1.96358719e-27 -1.43745470e-09] [ 1.80278936e-09 2.17517847e-10 -1.27486832e-09] [-1.80278936e-09 2.17517847e-10 1.27486832e-09] [ 1.80278936e-09 2.17517847e-10 -1.27486832e-09] [-1.80278936e-09 2.17517847e-10 1.27486832e-09] [-1.80278936e-09 -2.17517847e-10 1.27486832e-09] [ 1.80278936e-09 -2.17517847e-10 -1.27486832e-09] [-1.80278936e-09 -2.17517847e-10 1.27486832e-09] [ 1.80278936e-09 -2.17517847e-10 -1.27486832e-09] [-9.06670345e-10 3.40581727e-09 2.26463206e-09] [ 9.06670345e-10 3.40581727e-09 -2.26463206e-09] [-9.06670345e-10 3.40581727e-09 2.26463206e-09] [ 9.06670345e-10 3.40581727e-09 -2.26463206e-09] [ 9.06670345e-10 -3.40581727e-09 -2.26463206e-09] [-9.06670345e-10 -3.40581727e-09 2.26463206e-09] [ 9.06670345e-10 -3.40581727e-09 -2.26463206e-09] [-9.06670345e-10 -3.40581727e-09 2.26463206e-09] [-8.02952155e-10 -1.45041152e-09 -8.20193603e-10] [ 8.02952155e-10 -1.45041152e-09 8.20193603e-10] [-8.02952155e-10 -1.45041152e-09 -8.20193603e-10] [ 8.02952155e-10 -1.45041152e-09 8.20193603e-10] [ 8.02952155e-10 1.45041152e-09 8.20193603e-10] [-8.02952155e-10 1.45041152e-09 -8.20193603e-10] [ 8.02952155e-10 1.45041152e-09 8.20193603e-10] [-8.02952155e-10 1.45041152e-09 -8.20193603e-10] [ 5.36968888e-10 -2.58911274e-10 2.34755231e-09] [-5.36968888e-10 -2.58911274e-10 -2.34755231e-09] [ 5.36968888e-10 -2.58911274e-10 2.34755231e-09] [-5.36968888e-10 -2.58911274e-10 -2.34755231e-09] [-5.36968888e-10 2.58911274e-10 -2.34755231e-09] [ 5.36968888e-10 2.58911274e-10 2.34755231e-09] [-5.36968888e-10 2.58911274e-10 -2.34755231e-09] [ 5.36968888e-10 2.58911274e-10 2.34755231e-09] [ 9.60852484e-10 -3.09306828e-09 1.89274079e-09] [-9.60852484e-10 -3.09306828e-09 -1.89274079e-09] [ 9.60852484e-10 -3.09306828e-09 1.89274079e-09] [-9.60852484e-10 -3.09306828e-09 -1.89274079e-09] [-9.60852484e-10 3.09306828e-09 -1.89274079e-09] [ 9.60852484e-10 3.09306828e-09 1.89274079e-09] [-9.60852484e-10 3.09306828e-09 -1.89274079e-09] [ 9.60852484e-10 3.09306828e-09 1.89274079e-09] [-1.81425964e-09 2.34167277e-09 3.80317763e-09] [ 1.81425964e-09 2.34167277e-09 -3.80317763e-09] [-1.81425964e-09 2.34167277e-09 3.80317763e-09] [ 1.81425964e-09 2.34167277e-09 -3.80317763e-09] [ 1.81425964e-09 -2.34167277e-09 -3.80317763e-09] [-1.81425964e-09 -2.34167277e-09 3.80317763e-09] [ 1.81425964e-09 -2.34167277e-09 -3.80317763e-09] [-1.81425964e-09 -2.34167277e-09 3.80317763e-09] [-3.23284709e-09 -1.05160359e-09 3.16152930e-09] [ 3.23284709e-09 -1.05160359e-09 -3.16152930e-09] [-3.23284709e-09 -1.05160359e-09 3.16152930e-09] [ 3.23284709e-09 -1.05160359e-09 -3.16152930e-09] [ 3.23284709e-09 1.05160359e-09 -3.16152930e-09] [-3.23284709e-09 1.05160359e-09 3.16152930e-09] [ 3.23284709e-09 1.05160359e-09 -3.16152930e-09] [-3.23284709e-09 1.05160359e-09 3.16152930e-09]] stress = [ 6.57352393e-11 6.40614882e-12 5.33257719e-11 2.94488464e-31 -1.92486815e-11 -5.78008847e-31] energy per atom = -8.94927978236175 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0