element(s): ['O', 'Si'] AFLOW prototype label: A2B_oF216_69_himn3p_f2mp Parameter names: ['a', 'b/a', 'c/a', 'y2', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'x7', '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: ['17.7678', '0.77069193', '1.0163498', '0.30258737', '0.14901072', '0.81312348', '0.11580757', '0.30035649', '0.91112624', '0.39011746', '0.68350519', '0.84874492', '0.31836228', '0.80138639', '0.31809018', '0.80381751', '0.92508985', '0.37370542', '0.73399681', '0.92491515', '0.35608132', '0.88131546', '0.87530517', '0.38693959', '0.80936779'] 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', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.30258737 0. ] [0. 0. 0.14901072] [0. 0.81312348 0.11580757] [0.84874492 0. 0.31836228] [0.80138639 0.81809018 0.30381751] [0.92508985 0.37370542 0.73399681] [0.92491515 0.35608132 0.88131546] [0.25 0.25 0.25 ] [0. 0.30035649 0.91112624] [0. 0.39011746 0.68350519] [0.87530517 0.38693959 0.80936779]] spacegroup = 69 cell = [[17.7678, 0, 0], [0, 13.6935, 0], [0, 0, 18.0583]] ========================================= Step Time Energy fmax BFGS: 0 16:10:49 -334.226953 0.893922 BFGS: 1 16:10:51 -334.461366 0.760395 BFGS: 2 16:10:52 -334.973108 0.253926 BFGS: 3 16:10:53 -335.069393 0.311160 BFGS: 4 16:10:54 -335.168595 0.329014 BFGS: 5 16:10:56 -335.334207 0.232472 BFGS: 6 16:10:57 -335.431109 0.176044 BFGS: 7 16:10:58 -335.474820 0.139964 BFGS: 8 16:10:59 -335.498958 0.133928 BFGS: 9 16:11:01 -335.524610 0.138493 BFGS: 10 16:11:03 -335.548270 0.140133 BFGS: 11 16:11:04 -335.566389 0.139051 BFGS: 12 16:11:05 -335.584298 0.160578 BFGS: 13 16:11:06 -335.607466 0.153542 BFGS: 14 16:11:07 -335.633220 0.133775 BFGS: 15 16:11:08 -335.653576 0.136890 BFGS: 16 16:11:09 -335.666894 0.141549 BFGS: 17 16:11:10 -335.677103 0.145878 BFGS: 18 16:11:11 -335.686729 0.149170 BFGS: 19 16:11:12 -335.694515 0.150293 BFGS: 20 16:11:12 -335.699541 0.149370 BFGS: 21 16:11:13 -335.703730 0.147694 BFGS: 22 16:11:14 -335.708976 0.145688 BFGS: 23 16:11:16 -335.715716 0.143909 BFGS: 24 16:11:16 -335.723184 0.143106 BFGS: 25 16:11:17 -335.731326 0.143208 BFGS: 26 16:11:18 -335.741033 0.143389 BFGS: 27 16:11:19 -335.751263 0.143041 BFGS: 28 16:11:20 -335.761901 0.142193 BFGS: 29 16:11:21 -335.772680 0.140978 BFGS: 30 16:11:22 -335.783374 0.139491 BFGS: 31 16:11:23 -335.793854 0.137805 BFGS: 32 16:11:25 -335.804041 0.135975 BFGS: 33 16:11:26 -335.813880 0.134044 BFGS: 34 16:11:27 -335.823362 0.132037 BFGS: 35 16:11:28 -335.832503 0.130020 BFGS: 36 16:11:29 -335.841322 0.128100 BFGS: 37 16:11:31 -335.849741 0.126171 BFGS: 38 16:11:33 -335.857884 0.124222 BFGS: 39 16:11:34 -335.865801 0.122251 BFGS: 40 16:11:35 -335.873517 0.120266 BFGS: 41 16:11:36 -335.881050 0.118284 BFGS: 42 16:11:37 -335.888415 0.116283 BFGS: 43 16:11:39 -335.895623 0.114259 BFGS: 44 16:11:40 -335.902687 0.112195 BFGS: 45 16:11:42 -335.909648 0.110096 BFGS: 46 16:11:43 -335.916485 0.107978 BFGS: 47 16:11:44 -335.923196 0.105844 BFGS: 48 16:11:45 -335.929788 0.103695 BFGS: 49 16:11:46 -335.936264 0.101532 BFGS: 50 16:11:47 -335.942632 0.099357 BFGS: 51 16:11:48 -335.948898 0.097169 BFGS: 52 16:11:49 -335.955071 0.094968 BFGS: 53 16:11:50 -335.961152 0.092754 BFGS: 54 16:11:51 -335.967142 0.090531 BFGS: 55 16:11:53 -335.973042 0.088298 BFGS: 56 16:11:54 -335.978854 0.086057 BFGS: 57 16:11:55 -335.984578 0.083810 BFGS: 58 16:11:56 -335.990216 0.081556 BFGS: 59 16:11:58 -335.995769 0.081443 BFGS: 60 16:11:59 -336.001236 0.081476 BFGS: 61 16:12:00 -336.006621 0.081471 BFGS: 62 16:12:01 -336.011924 0.081424 BFGS: 63 16:12:03 -336.017150 0.081327 BFGS: 64 16:12:05 -336.022302 0.081173 BFGS: 65 16:12:07 -336.027389 0.080955 BFGS: 66 16:12:08 -336.032421 0.080663 BFGS: 67 16:12:10 -336.037413 0.080287 BFGS: 68 16:12:12 -336.042383 0.079812 BFGS: 69 16:12:14 -336.047365 0.079218 BFGS: 70 16:12:16 -336.052416 0.078483 BFGS: 71 16:12:17 -336.057584 0.077586 BFGS: 72 16:12:19 -336.062940 0.076495 BFGS: 73 16:12:21 -336.068578 0.075170 BFGS: 74 16:12:22 -336.074632 0.073554 BFGS: 75 16:12:24 -336.081293 0.071563 BFGS: 76 16:12:25 -336.088850 0.069067 BFGS: 77 16:12:26 -336.097768 0.065832 BFGS: 78 16:12:27 -336.108927 0.061320 BFGS: 79 16:12:29 -336.120053 0.057205 BFGS: 80 16:12:30 -336.132077 0.060893 BFGS: 81 16:12:31 -336.142569 0.061302 BFGS: 82 16:12:32 -336.149438 0.057610 BFGS: 83 16:12:33 -336.153028 0.055378 BFGS: 84 16:12:36 -336.156025 0.053846 BFGS: 85 16:12:38 -336.158793 0.052649 BFGS: 86 16:12:41 -336.161442 0.051870 BFGS: 87 16:12:43 -336.164017 0.051270 BFGS: 88 16:12:45 -336.166544 0.050604 BFGS: 89 16:12:47 -336.169034 0.049880 BFGS: 90 16:12:48 -336.171497 0.049101 BFGS: 91 16:12:49 -336.173939 0.048269 BFGS: 92 16:12:51 -336.176363 0.047381 BFGS: 93 16:12:52 -336.178773 0.046435 BFGS: 94 16:12:53 -336.181171 0.045426 BFGS: 95 16:12:55 -336.183557 0.044344 BFGS: 96 16:12:56 -336.185932 0.043180 BFGS: 97 16:12:58 -336.188297 0.041916 BFGS: 98 16:12:59 -336.190654 0.040527 BFGS: 99 16:13:01 -336.193008 0.038967 BFGS: 100 16:13:03 -336.195378 0.037146 BFGS: 101 16:13:05 -336.197820 0.034807 BFGS: 102 16:13:07 -336.199850 0.032519 BFGS: 103 16:13:08 -336.201594 0.031561 BFGS: 104 16:13:10 -336.203287 0.031468 BFGS: 105 16:13:11 -336.204702 0.031742 BFGS: 106 16:13:13 -336.206033 0.032145 BFGS: 107 16:13:14 -336.207363 0.032578 BFGS: 108 16:13:16 -336.208795 0.032969 BFGS: 109 16:13:17 -336.210515 0.033242 BFGS: 110 16:13:19 -336.213049 0.033128 BFGS: 111 16:13:20 -336.216059 0.034413 BFGS: 112 16:13:21 -336.218809 0.035860 BFGS: 113 16:13:22 -336.220636 0.035620 BFGS: 114 16:13:23 -336.222165 0.034781 BFGS: 115 16:13:24 -336.223502 0.033600 BFGS: 116 16:13:26 -336.224679 0.032158 BFGS: 117 16:13:26 -336.225713 0.030476 BFGS: 118 16:13:28 -336.226617 0.028527 BFGS: 119 16:13:28 -336.227404 0.026260 BFGS: 120 16:13:29 -336.228091 0.023582 BFGS: 121 16:13:30 -336.228712 0.020291 BFGS: 122 16:13:31 -336.229330 0.017917 BFGS: 123 16:13:32 -336.229996 0.016387 BFGS: 124 16:13:33 -336.230725 0.015520 BFGS: 125 16:13:34 -336.231442 0.015628 BFGS: 126 16:13:35 -336.231709 0.016376 BFGS: 127 16:13:36 -336.231801 0.017014 BFGS: 128 16:13:37 -336.231847 0.017228 BFGS: 129 16:13:38 -336.231946 0.017329 BFGS: 130 16:13:39 -336.232036 0.017002 BFGS: 131 16:13:40 -336.232096 0.016405 BFGS: 132 16:13:41 -336.232123 0.016013 BFGS: 133 16:13:42 -336.232151 0.015712 BFGS: 134 16:13:42 -336.232211 0.015335 BFGS: 135 16:13:43 -336.232331 0.014915 BFGS: 136 16:13:44 -336.232538 0.014615 BFGS: 137 16:13:44 -336.232815 0.014662 BFGS: 138 16:13:45 -336.233128 0.015039 BFGS: 139 16:13:46 -336.233516 0.015475 BFGS: 140 16:13:47 -336.234134 0.015651 BFGS: 141 16:13:49 -336.235036 0.018301 BFGS: 142 16:13:50 -336.235807 0.019971 BFGS: 143 16:13:51 -336.236546 0.020963 BFGS: 144 16:13:52 -336.237267 0.021509 BFGS: 145 16:13:54 -336.237973 0.021714 BFGS: 146 16:13:55 -336.238664 0.021639 BFGS: 147 16:13:57 -336.239343 0.021324 BFGS: 148 16:13:58 -336.240007 0.020814 BFGS: 149 16:13:58 -336.240657 0.021673 BFGS: 150 16:14:00 -336.241291 0.022203 BFGS: 151 16:14:02 -336.241907 0.022424 BFGS: 152 16:14:03 -336.242503 0.022351 BFGS: 153 16:14:04 -336.243074 0.021992 BFGS: 154 16:14:07 -336.243619 0.021352 BFGS: 155 16:14:08 -336.244133 0.020428 BFGS: 156 16:14:09 -336.244610 0.019212 BFGS: 157 16:14:10 -336.245046 0.017686 BFGS: 158 16:14:11 -336.245434 0.015817 BFGS: 159 16:14:12 -336.245768 0.013545 BFGS: 160 16:14:13 -336.246038 0.010751 BFGS: 161 16:14:13 -336.246230 0.007130 BFGS: 162 16:14:14 -336.246312 0.003966 BFGS: 163 16:14:16 -336.246352 0.002632 BFGS: 164 16:14:17 -336.246407 0.002313 BFGS: 165 16:14:18 -336.246420 0.001619 BFGS: 166 16:14:20 -336.246425 0.001012 BFGS: 167 16:14:21 -336.246428 0.000631 BFGS: 168 16:14:22 -336.246430 0.000451 BFGS: 169 16:14:23 -336.246431 0.000305 BFGS: 170 16:14:24 -336.246431 0.000173 BFGS: 171 16:14:25 -336.246431 0.000168 BFGS: 172 16:14:26 -336.246431 0.000168 BFGS: 173 16:14:27 -336.246431 0.000171 BFGS: 174 16:14:28 -336.246431 0.000174 BFGS: 175 16:14:29 -336.246431 0.000174 BFGS: 176 16:14:30 -336.246431 0.000175 BFGS: 177 16:14:31 -336.246431 0.000175 BFGS: 178 16:14:32 -336.246431 0.000172 BFGS: 179 16:14:32 -336.246431 0.000165 BFGS: 180 16:14:33 -336.246432 0.000253 BFGS: 181 16:14:34 -336.246432 0.000380 BFGS: 182 16:14:35 -336.246432 0.000480 BFGS: 183 16:14:36 -336.246432 0.000470 BFGS: 184 16:14:37 -336.246433 0.000307 BFGS: 185 16:14:37 -336.246433 0.000142 BFGS: 186 16:14:38 -336.246433 0.000095 BFGS: 187 16:14:39 -336.246433 0.000081 BFGS: 188 16:14:40 -336.246433 0.000050 BFGS: 189 16:14:41 -336.246433 0.000022 BFGS: 190 16:14:41 -336.246433 0.000010 BFGS: 191 16:14:42 -336.246433 0.000005 BFGS: 192 16:14:43 -336.246433 0.000003 BFGS: 193 16:14:45 -336.246433 0.000002 BFGS: 194 16:14:46 -336.246433 0.000001 BFGS: 195 16:14:47 -336.246433 0.000000 BFGS: 196 16:14:48 -336.246433 0.000000 BFGS: 197 16:14:49 -336.246433 0.000000 BFGS: 198 16:14:50 -336.246433 0.000000 BFGS: 199 16:14:51 -336.246433 0.000000 BFGS: 200 16:14:52 -336.246433 0.000000 Minimization converged after 200 steps. Maximum force component: 8.441512621294033e-09 eV/Angstrom Maximum stress component: 6.233338171212213e-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', '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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', '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 = [[0.00000000e+00 3.22767623e-01 1.67368412e-35] [3.55928554e-37 6.77232377e-01 0.00000000e+00] [0.00000000e+00 8.22767623e-01 5.00000000e-01] [1.06800521e-35 1.77232377e-01 5.00000000e-01] [5.00000000e-01 3.22767623e-01 5.00000000e-01] [5.00000000e-01 6.77232377e-01 5.00000000e-01] [5.00000000e-01 8.22767623e-01 1.74338267e-35] [5.00000000e-01 1.77232377e-01 0.00000000e+00] [0.00000000e+00 2.67841722e-38 1.52042557e-01] [0.00000000e+00 2.36345846e-37 8.47957443e-01] [0.00000000e+00 5.00000000e-01 6.52042557e-01] [0.00000000e+00 5.00000000e-01 3.47957443e-01] [5.00000000e-01 0.00000000e+00 6.52042557e-01] [5.00000000e-01 1.27377134e-37 3.47957443e-01] [5.00000000e-01 5.00000000e-01 1.52042557e-01] [5.00000000e-01 5.00000000e-01 8.47957443e-01] [9.85164988e-37 8.09920011e-01 1.10203265e-01] [0.00000000e+00 1.90079989e-01 1.10203265e-01] [1.94621944e-38 8.09920011e-01 8.89796735e-01] [4.02993798e-37 1.90079989e-01 8.89796735e-01] [1.06096225e-36 3.09920011e-01 6.10203265e-01] [0.00000000e+00 6.90079989e-01 6.10203265e-01] [3.54292218e-37 3.09920011e-01 3.89796735e-01] [2.75671472e-37 6.90079989e-01 3.89796735e-01] [5.00000000e-01 8.09920011e-01 6.10203265e-01] [5.00000000e-01 1.90079989e-01 6.10203265e-01] [5.00000000e-01 8.09920011e-01 3.89796735e-01] [5.00000000e-01 1.90079989e-01 3.89796735e-01] [5.00000000e-01 3.09920011e-01 1.10203265e-01] [5.00000000e-01 6.90079989e-01 1.10203265e-01] [5.00000000e-01 3.09920011e-01 8.89796735e-01] [5.00000000e-01 6.90079989e-01 8.89796735e-01] [8.52552208e-01 0.00000000e+00 3.07060691e-01] [1.47447792e-01 0.00000000e+00 3.07060691e-01] [1.47447792e-01 1.82621866e-36 6.92939309e-01] [8.52552208e-01 0.00000000e+00 6.92939309e-01] [8.52552208e-01 5.00000000e-01 8.07060691e-01] [1.47447792e-01 5.00000000e-01 8.07060691e-01] [1.47447792e-01 5.00000000e-01 1.92939309e-01] [8.52552208e-01 5.00000000e-01 1.92939309e-01] [3.52552208e-01 0.00000000e+00 8.07060691e-01] [6.47447792e-01 0.00000000e+00 8.07060691e-01] [6.47447792e-01 0.00000000e+00 1.92939309e-01] [3.52552208e-01 4.72610563e-37 1.92939309e-01] [3.52552208e-01 5.00000000e-01 3.07060691e-01] [6.47447792e-01 5.00000000e-01 3.07060691e-01] [6.47447792e-01 5.00000000e-01 6.92939309e-01] [3.52552208e-01 5.00000000e-01 6.92939309e-01] [8.02614289e-01 8.18228403e-01 3.01741663e-01] [1.97385711e-01 1.81771597e-01 3.01741663e-01] [1.97385711e-01 8.18228403e-01 6.98258337e-01] [8.02614289e-01 1.81771597e-01 6.98258337e-01] [8.02614289e-01 3.18228403e-01 8.01741663e-01] [1.97385711e-01 6.81771597e-01 8.01741663e-01] [1.97385711e-01 3.18228403e-01 1.98258337e-01] [8.02614289e-01 6.81771597e-01 1.98258337e-01] [3.02614289e-01 8.18228403e-01 8.01741663e-01] [6.97385711e-01 1.81771597e-01 8.01741663e-01] [6.97385711e-01 8.18228403e-01 1.98258337e-01] [3.02614289e-01 1.81771597e-01 1.98258337e-01] [3.02614289e-01 3.18228403e-01 3.01741663e-01] [6.97385711e-01 6.81771597e-01 3.01741663e-01] [6.97385711e-01 3.18228403e-01 6.98258337e-01] [3.02614289e-01 6.81771597e-01 6.98258337e-01] [1.97385711e-01 1.81771597e-01 6.98258337e-01] [8.02614289e-01 8.18228403e-01 6.98258337e-01] [8.02614289e-01 1.81771597e-01 3.01741663e-01] [1.97385711e-01 8.18228403e-01 3.01741663e-01] [1.97385711e-01 6.81771597e-01 1.98258337e-01] [8.02614289e-01 3.18228403e-01 1.98258337e-01] [8.02614289e-01 6.81771597e-01 8.01741663e-01] [1.97385711e-01 3.18228403e-01 8.01741663e-01] [6.97385711e-01 1.81771597e-01 1.98258337e-01] [3.02614289e-01 8.18228403e-01 1.98258337e-01] [3.02614289e-01 1.81771597e-01 8.01741663e-01] [6.97385711e-01 8.18228403e-01 8.01741663e-01] [6.97385711e-01 6.81771597e-01 6.98258337e-01] [3.02614289e-01 3.18228403e-01 6.98258337e-01] [3.02614289e-01 6.81771597e-01 3.01741663e-01] [6.97385711e-01 3.18228403e-01 3.01741663e-01] [9.25950074e-01 3.66360025e-01 7.29217308e-01] [7.40499260e-02 6.33639975e-01 7.29217308e-01] [7.40499260e-02 3.66360025e-01 2.70782692e-01] [9.25950074e-01 6.33639975e-01 2.70782692e-01] [9.25950074e-01 8.66360025e-01 2.29217308e-01] [7.40499260e-02 1.33639975e-01 2.29217308e-01] [7.40499260e-02 8.66360025e-01 7.70782692e-01] [9.25950074e-01 1.33639975e-01 7.70782692e-01] [4.25950074e-01 3.66360025e-01 2.29217308e-01] [5.74049926e-01 6.33639975e-01 2.29217308e-01] [5.74049926e-01 3.66360025e-01 7.70782692e-01] [4.25950074e-01 6.33639975e-01 7.70782692e-01] [4.25950074e-01 8.66360025e-01 7.29217308e-01] [5.74049926e-01 1.33639975e-01 7.29217308e-01] [5.74049926e-01 8.66360025e-01 2.70782692e-01] [4.25950074e-01 1.33639975e-01 2.70782692e-01] [7.40499260e-02 6.33639975e-01 2.70782692e-01] [9.25950074e-01 3.66360025e-01 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8.03897209e-01] [1.23041606e-01 3.85874411e-01 8.03897209e-01] [1.23041606e-01 1.14125589e-01 6.96102791e-01] [8.76958394e-01 8.85874411e-01 6.96102791e-01] [8.76958394e-01 1.14125589e-01 3.03897209e-01] [1.23041606e-01 8.85874411e-01 3.03897209e-01] [6.23041606e-01 6.14125589e-01 6.96102791e-01] [3.76958394e-01 3.85874411e-01 6.96102791e-01] [3.76958394e-01 6.14125589e-01 3.03897209e-01] [6.23041606e-01 3.85874411e-01 3.03897209e-01] [6.23041606e-01 1.14125589e-01 1.96102791e-01] [3.76958394e-01 8.85874411e-01 1.96102791e-01] [3.76958394e-01 1.14125589e-01 8.03897209e-01] [6.23041606e-01 8.85874411e-01 8.03897209e-01]] cellpar = Cell([[17.629150368112995, 1.2514883882396818e-37, 0.0], [1.281928846096985e-37, 13.431569587359956, 0.0], [0.0, 0.0, 17.738143215717653]]) forces = [[-3.50896280e-47 -3.67655960e-09 0.00000000e+00] [ 3.50896280e-47 3.67655960e-09 0.00000000e+00] [-3.50896280e-47 -3.67655960e-09 -1.70812106e-33] [ 3.50896280e-47 3.67655960e-09 0.00000000e+00] [-1.35810034e-32 -3.67655960e-09 0.00000000e+00] [ 3.50896280e-47 3.67655960e-09 0.00000000e+00] [-1.35810034e-32 -3.67655960e-09 0.00000000e+00] [ 3.50896280e-47 3.67655960e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 6.72621694e-09] [ 0.00000000e+00 0.00000000e+00 -6.72621694e-09] [ 0.00000000e+00 0.00000000e+00 6.72621694e-09] [ 0.00000000e+00 0.00000000e+00 -6.72621694e-09] [ 0.00000000e+00 0.00000000e+00 6.72621694e-09] [ 0.00000000e+00 0.00000000e+00 -6.72621694e-09] [ 0.00000000e+00 0.00000000e+00 6.72621694e-09] [ 0.00000000e+00 0.00000000e+00 -6.72621694e-09] [-8.05670437e-47 -8.44151262e-09 2.38493825e-09] [ 8.05670437e-47 8.44151262e-09 2.38493825e-09] [-8.05670437e-47 -8.44151262e-09 -2.38493825e-09] [ 8.05670437e-47 8.44151262e-09 -2.38493825e-09] [-8.05670437e-47 -8.44151262e-09 2.38493825e-09] [ 8.05670437e-47 8.44151262e-09 2.38493825e-09] [-8.05670437e-47 -8.44151262e-09 -2.38493825e-09] [ 8.05670437e-47 8.44151262e-09 -2.38493825e-09] [-8.05670437e-47 -8.44151262e-09 2.38493825e-09] [ 8.05670437e-47 8.44151262e-09 2.38493825e-09] [-8.05670437e-47 -8.44151262e-09 -2.38493825e-09] [ 8.05670437e-47 8.44151262e-09 -2.38493825e-09] [-8.05670437e-47 -8.44151262e-09 2.38493825e-09] [ 8.05670437e-47 8.44151262e-09 2.38493825e-09] [-8.05670437e-47 -8.44151262e-09 -2.38493825e-09] [ 8.05670437e-47 8.44151262e-09 -2.38493825e-09] [ 2.96108531e-09 -1.65556877e-31 -2.43199663e-09] [-2.96108531e-09 -1.65556877e-31 -2.43199663e-09] [-2.96108531e-09 -2.10206607e-47 2.43199663e-09] [ 2.96108531e-09 2.10206607e-47 2.43199663e-09] [ 2.96108531e-09 -1.65556877e-31 -2.43199663e-09] [-2.96108531e-09 -1.65556877e-31 -2.43199663e-09] [-2.96108531e-09 -2.10206607e-47 2.43199663e-09] [ 2.96108531e-09 2.10206607e-47 2.43199663e-09] [ 2.96108531e-09 -3.31113754e-31 -2.43199663e-09] [-2.96108531e-09 -2.10206607e-47 -2.43199663e-09] [-2.96108531e-09 -2.10206607e-47 2.43199663e-09] [ 2.96108531e-09 2.10206607e-47 2.43199663e-09] [ 2.96108531e-09 -3.31113754e-31 -2.43199663e-09] 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1.02836877e-09 1.04934985e-09] [ 2.17944779e-09 -1.02836877e-09 -1.04934985e-09] [-2.17944779e-09 1.02836877e-09 -1.04934985e-09] [-2.17944779e-09 -1.02836877e-09 1.04934985e-09] [ 2.17944779e-09 1.02836877e-09 1.04934985e-09] [ 2.17944779e-09 -1.02836877e-09 -1.04934985e-09] [-2.17944779e-09 1.02836877e-09 -1.04934985e-09] [-2.17944779e-09 -1.02836877e-09 1.04934985e-09] [ 2.17944779e-09 1.02836877e-09 1.04934985e-09] [ 2.17944779e-09 -1.02836877e-09 -1.04934985e-09] [-2.17944779e-09 1.02836877e-09 -1.04934985e-09] [-2.17944779e-09 -1.02836877e-09 1.04934985e-09] [ 2.17944779e-09 1.02836877e-09 1.04934985e-09] [ 2.17944779e-09 -1.02836877e-09 -1.04934985e-09] [-2.17944779e-09 1.02836877e-09 -1.04934985e-09] [-1.23655365e-10 4.47681291e-10 -1.40925850e-10] [ 1.23655365e-10 -4.47681291e-10 -1.40925850e-10] [ 1.23655365e-10 4.47681291e-10 1.40925850e-10] [-1.23655365e-10 -4.47681291e-10 1.40925850e-10] [-1.23655365e-10 4.47681291e-10 -1.40925850e-10] [ 1.23655365e-10 -4.47681291e-10 -1.40925850e-10] [ 1.23655365e-10 4.47681291e-10 1.40925850e-10] [-1.23655365e-10 -4.47681291e-10 1.40925850e-10] [-1.23655365e-10 4.47681291e-10 -1.40925850e-10] [ 1.23655365e-10 -4.47681291e-10 -1.40925850e-10] [ 1.23655365e-10 4.47681291e-10 1.40925850e-10] [-1.23655365e-10 -4.47681291e-10 1.40925850e-10] [-1.23655365e-10 4.47681291e-10 -1.40925850e-10] [ 1.23655365e-10 -4.47681291e-10 -1.40925850e-10] [ 1.23655365e-10 4.47681291e-10 1.40925850e-10] [-1.23655365e-10 -4.47681291e-10 1.40925850e-10] [ 1.23655365e-10 -4.47681291e-10 1.40925850e-10] [-1.23655365e-10 4.47681291e-10 1.40925850e-10] [-1.23655365e-10 -4.47681291e-10 -1.40925850e-10] [ 1.23655365e-10 4.47681291e-10 -1.40925850e-10] [ 1.23655365e-10 -4.47681291e-10 1.40925850e-10] [-1.23655365e-10 4.47681291e-10 1.40925850e-10] [-1.23655365e-10 -4.47681291e-10 -1.40925850e-10] [ 1.23655365e-10 4.47681291e-10 -1.40925850e-10] [ 1.23655365e-10 -4.47681291e-10 1.40925850e-10] [-1.23655365e-10 4.47681291e-10 1.40925850e-10] [-1.23655365e-10 -4.47681291e-10 -1.40925850e-10] [ 1.23655365e-10 4.47681291e-10 -1.40925850e-10] [ 1.23655365e-10 -4.47681291e-10 1.40925850e-10] [-1.23655365e-10 4.47681291e-10 1.40925850e-10] [-1.23655365e-10 -4.47681291e-10 -1.40925850e-10] [ 1.23655365e-10 4.47681291e-10 -1.40925850e-10] [ 1.32911378e-09 -9.98952747e-10 -1.35560123e-09] [-1.32911378e-09 9.98952747e-10 -1.35560123e-09] [-1.32911378e-09 -9.98952747e-10 1.35560123e-09] [ 1.32911378e-09 9.98952747e-10 1.35560123e-09] [ 1.32911378e-09 -9.98952747e-10 -1.35560123e-09] [-1.32911378e-09 9.98952747e-10 -1.35560123e-09] [-1.32911378e-09 -9.98952747e-10 1.35560123e-09] [ 1.32911378e-09 9.98952747e-10 1.35560123e-09] [ 1.32911378e-09 -9.98952747e-10 -1.35560123e-09] [-1.32911378e-09 9.98952747e-10 -1.35560123e-09] [-1.32911378e-09 -9.98952747e-10 1.35560123e-09] [ 1.32911378e-09 9.98952747e-10 1.35560123e-09] [ 1.32911378e-09 -9.98952747e-10 -1.35560123e-09] [-1.32911378e-09 9.98952747e-10 -1.35560123e-09] [-1.32911378e-09 -9.98952747e-10 1.35560123e-09] [ 1.32911378e-09 9.98952747e-10 1.35560123e-09] [-1.32911378e-09 9.98952747e-10 1.35560123e-09] [ 1.32911378e-09 -9.98952747e-10 1.35560123e-09] [ 1.32911378e-09 9.98952747e-10 -1.35560123e-09] [-1.32911378e-09 -9.98952747e-10 -1.35560123e-09] [-1.32911378e-09 9.98952747e-10 1.35560123e-09] [ 1.32911378e-09 -9.98952747e-10 1.35560123e-09] [ 1.32911378e-09 9.98952747e-10 -1.35560123e-09] [-1.32911378e-09 -9.98952747e-10 -1.35560123e-09] [-1.32911378e-09 9.98952747e-10 1.35560123e-09] [ 1.32911378e-09 -9.98952747e-10 1.35560123e-09] [ 1.32911378e-09 9.98952747e-10 -1.35560123e-09] [-1.32911378e-09 -9.98952747e-10 -1.35560123e-09] [-1.32911378e-09 9.98952747e-10 1.35560123e-09] [ 1.32911378e-09 -9.98952747e-10 1.35560123e-09] [ 1.32911378e-09 9.98952747e-10 -1.35560123e-09] [-1.32911378e-09 -9.98952747e-10 -1.35560123e-09] [-5.16078131e-31 1.65556877e-31 -8.74557982e-31] [ 7.38806587e-30 3.31113754e-31 -1.74911596e-30] [ 4.34592110e-31 -6.62227509e-31 5.35666764e-30] [-1.62972041e-31 9.93341263e-31 6.96913392e-30] [-3.91132899e-30 3.31113754e-31 1.63979622e-31] [-1.08648027e-31 -7.71289268e-70 5.02870840e-30] [-7.33374186e-31 3.31113754e-31 -8.74557982e-31] [ 4.34592110e-31 -4.96670632e-31 -3.49823193e-30] [-4.98589563e-47 -5.22403442e-09 3.82300883e-09] [ 4.98589563e-47 5.22403442e-09 3.82300883e-09] [-4.98589563e-47 -5.22403442e-09 -3.82300883e-09] [ 4.98589563e-47 5.22403442e-09 -3.82300883e-09] [-4.98589563e-47 -5.22403442e-09 3.82300883e-09] [ 4.98589563e-47 5.22403442e-09 3.82300883e-09] [-4.98589563e-47 -5.22403442e-09 -3.82300883e-09] [ 4.98589563e-47 5.22403442e-09 -3.82300883e-09] [-4.98589563e-47 -5.22403442e-09 3.82300883e-09] [ 4.98589563e-47 5.22403442e-09 3.82300883e-09] [-4.98589563e-47 -5.22403442e-09 -3.82300883e-09] [ 4.98589563e-47 5.22403442e-09 -3.82300883e-09] [-4.98589563e-47 -5.22403442e-09 3.82300883e-09] [ 4.98589563e-47 5.22403442e-09 3.82300883e-09] [-4.98589563e-47 -5.22403442e-09 -3.82300883e-09] [ 4.98589563e-47 5.22403442e-09 -3.82300883e-09] [ 1.29413703e-47 1.35594824e-09 -1.86131646e-09] [-1.29413703e-47 -1.35594824e-09 -1.86131646e-09] [ 1.29413703e-47 1.35594824e-09 1.86131646e-09] [-1.29413703e-47 -1.35594824e-09 1.86131646e-09] [ 1.29413703e-47 1.35594824e-09 -1.86131646e-09] [-1.29413703e-47 -1.35594824e-09 -1.86131646e-09] [ 1.29413703e-47 1.35594824e-09 1.86131646e-09] [-1.29413703e-47 -1.35594824e-09 1.86131646e-09] [ 1.29413703e-47 1.35594824e-09 -1.86131646e-09] [-1.29413703e-47 -1.35594824e-09 -1.86131646e-09] [ 1.29413703e-47 1.35594824e-09 1.86131646e-09] [-1.29413703e-47 -1.35594824e-09 1.86131646e-09] [ 1.29413703e-47 1.35594824e-09 -1.86131646e-09] [-1.29413703e-47 -1.35594824e-09 -1.86131646e-09] [ 1.29413703e-47 1.35594824e-09 1.86131646e-09] [-1.29413703e-47 -1.35594824e-09 1.86131646e-09] [-5.15582413e-09 -6.09349743e-10 -3.58550359e-11] [ 5.15582413e-09 6.09349743e-10 -3.58550359e-11] [ 5.15582413e-09 -6.09349743e-10 3.58550359e-11] [-5.15582413e-09 6.09349743e-10 3.58550359e-11] [-5.15582413e-09 -6.09349743e-10 -3.58550359e-11] [ 5.15582413e-09 6.09349743e-10 -3.58550359e-11] [ 5.15582413e-09 -6.09349743e-10 3.58550359e-11] [-5.15582413e-09 6.09349743e-10 3.58550359e-11] [-5.15582413e-09 -6.09349743e-10 -3.58550359e-11] [ 5.15582413e-09 6.09349743e-10 -3.58550359e-11] [ 5.15582413e-09 -6.09349743e-10 3.58550359e-11] [-5.15582413e-09 6.09349743e-10 3.58550359e-11] [-5.15582413e-09 -6.09349743e-10 -3.58550359e-11] [ 5.15582413e-09 6.09349743e-10 -3.58550359e-11] [ 5.15582413e-09 -6.09349743e-10 3.58550359e-11] [-5.15582413e-09 6.09349743e-10 3.58550359e-11] [ 5.15582413e-09 6.09349743e-10 3.58550359e-11] [-5.15582413e-09 -6.09349743e-10 3.58550359e-11] [-5.15582413e-09 6.09349743e-10 -3.58550359e-11] [ 5.15582413e-09 -6.09349743e-10 -3.58550359e-11] [ 5.15582413e-09 6.09349743e-10 3.58550359e-11] [-5.15582413e-09 -6.09349743e-10 3.58550359e-11] [-5.15582413e-09 6.09349743e-10 -3.58550359e-11] [ 5.15582413e-09 -6.09349743e-10 -3.58550359e-11] [ 5.15582413e-09 6.09349743e-10 3.58550359e-11] [-5.15582413e-09 -6.09349743e-10 3.58550359e-11] [-5.15582413e-09 6.09349743e-10 -3.58550359e-11] [ 5.15582413e-09 -6.09349743e-10 -3.58550359e-11] [ 5.15582413e-09 6.09349743e-10 3.58550359e-11] [-5.15582413e-09 -6.09349743e-10 3.58550359e-11] [-5.15582413e-09 6.09349743e-10 -3.58550359e-11] [ 5.15582413e-09 -6.09349743e-10 -3.58550359e-11]] stress = [ 3.83371908e-11 6.23333817e-11 5.60869007e-11 0.00000000e+00 0.00000000e+00 -2.05544406e-50] energy per atom = -1.5566964488991015 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0