element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC96_12_4i6j_2i3j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['19.3472', '0.97092086', '0.28175136', '83.0987', '0.51795616', '0.2830057', '0.82319391', '0.7979883', '0.016632632', '0.28310881', '0.67376256', '0.8672251', '0.55868987', '0.53573905', '0.94121748', '0.46175961', '0.39209395', '0.57148861', '0.44314462', '0.31846241', '0.35556756', '0.8281281', '0.2504042', '0.72640409', '0.20314943', '0.10621322', '0.57167318', '0.56324248', '0.17887551', '0.64470287', '0.88981277', '0.24811723', '0.42187112', '0.51649826', '0.32154029', '0.57584284', '0.64236652', '0.24896125', '0.69173278', '0.92189502', '0.1751813', '0.42461072', '0.70969088'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.48204384 0. 0.7169943 ] [0.17680609 0. 0.2020117 ] [0.98336737 0. 0.71689119] [0.32623744 0. 0.1327749 ] [0.10790605 0.07148861 0.55685538] [0.18153759 0.85556756 0.1718719 ] [0.2495958 0.22640409 0.79685057] [0.39378678 0.07167318 0.43675752] [0.32112449 0.14470287 0.11018723] [0.25188277 0.92187112 0.48350174] [0.44131013 0. 0.46426095] [0.05878252 0. 0.53824039] [0.17845971 0.07584284 0.35763348] [0.25103875 0.19173278 0.07810498] [0.3248187 0.92461072 0.29030912]] spacegroup = 12 cell = [[19.3472, 0, 0], [0, 18.7846, 0], [0.65500070775561, 0, 5.4116046864899]] ========================================= Step Time Energy fmax BFGS: 0 23:24:49 -1274.575406 3.650468 BFGS: 1 23:24:49 -1279.579100 1.520088 BFGS: 2 23:24:50 -1280.755012 0.527080 BFGS: 3 23:24:50 -1280.847897 0.522546 BFGS: 4 23:24:51 -1280.976543 0.495434 BFGS: 5 23:24:51 -1281.075645 0.445330 BFGS: 6 23:24:51 -1281.214909 0.384757 BFGS: 7 23:24:51 -1281.316354 0.281900 BFGS: 8 23:24:51 -1281.354105 0.232380 BFGS: 9 23:24:51 -1281.372256 0.225154 BFGS: 10 23:24:51 -1281.395334 0.223160 BFGS: 11 23:24:52 -1281.423952 0.225064 BFGS: 12 23:24:53 -1281.454387 0.225630 BFGS: 13 23:24:53 -1281.479724 0.223953 BFGS: 14 23:24:54 -1281.497669 0.218171 BFGS: 15 23:24:54 -1281.514889 0.209026 BFGS: 16 23:24:54 -1281.529456 0.197442 BFGS: 17 23:24:55 -1281.551266 0.184238 BFGS: 18 23:24:55 -1281.569499 0.173886 BFGS: 19 23:24:55 -1281.590920 0.174887 BFGS: 20 23:24:57 -1281.610594 0.174823 BFGS: 21 23:24:57 -1281.631189 0.174196 BFGS: 22 23:24:58 -1281.651617 0.181596 BFGS: 23 23:25:00 -1281.670122 0.207347 BFGS: 24 23:25:01 -1281.688312 0.221791 BFGS: 25 23:25:02 -1281.705155 0.226321 BFGS: 26 23:25:03 -1281.720863 0.222423 BFGS: 27 23:25:05 -1281.735780 0.211549 BFGS: 28 23:25:07 -1281.751579 0.195054 BFGS: 29 23:25:08 -1281.766584 0.174111 BFGS: 30 23:25:09 -1281.781536 0.169494 BFGS: 31 23:25:10 -1281.796134 0.173217 BFGS: 32 23:25:12 -1281.810729 0.185475 BFGS: 33 23:25:13 -1281.821656 0.194516 BFGS: 34 23:25:15 -1281.836054 0.200203 BFGS: 35 23:25:16 -1281.850286 0.202355 BFGS: 36 23:25:16 -1281.863887 0.200820 BFGS: 37 23:25:18 -1281.877099 0.195388 BFGS: 38 23:25:19 -1281.889980 0.185756 BFGS: 39 23:25:21 -1281.903473 0.183673 BFGS: 40 23:25:22 -1281.915758 0.187097 BFGS: 41 23:25:23 -1281.929144 0.191096 BFGS: 42 23:25:24 -1281.938892 0.195758 BFGS: 43 23:25:25 -1281.948387 0.201173 BFGS: 44 23:25:26 -1281.954404 0.202640 BFGS: 45 23:25:27 -1281.962097 0.203268 BFGS: 46 23:25:28 -1281.967628 0.202870 BFGS: 47 23:25:29 -1281.972711 0.202242 BFGS: 48 23:25:30 -1281.977923 0.201421 BFGS: 49 23:25:31 -1281.985643 0.200786 BFGS: 50 23:25:32 -1281.992495 0.200370 BFGS: 51 23:25:32 -1282.000155 0.200030 BFGS: 52 23:25:33 -1282.005342 0.199605 BFGS: 53 23:25:33 -1282.009138 0.199123 BFGS: 54 23:25:34 -1282.016478 0.198595 BFGS: 55 23:25:35 -1282.023880 0.197998 BFGS: 56 23:25:36 -1282.031456 0.197317 BFGS: 57 23:25:38 -1282.039002 0.196578 BFGS: 58 23:25:40 -1282.047430 0.195821 BFGS: 59 23:25:42 -1282.055305 0.194990 BFGS: 60 23:25:44 -1282.063756 0.194157 BFGS: 61 23:25:45 -1282.071435 0.193303 BFGS: 62 23:25:47 -1282.080530 0.192457 BFGS: 63 23:25:48 -1282.088131 0.191499 BFGS: 64 23:25:50 -1282.095819 0.190522 BFGS: 65 23:25:51 -1282.103535 0.189529 BFGS: 66 23:25:53 -1282.110332 0.188517 BFGS: 67 23:25:54 -1282.120060 0.187561 BFGS: 68 23:25:56 -1282.127331 0.186537 BFGS: 69 23:25:57 -1282.134433 0.185497 BFGS: 70 23:25:59 -1282.141783 0.184453 BFGS: 71 23:25:59 -1282.151503 0.183553 BFGS: 72 23:26:01 -1282.158331 0.182503 BFGS: 73 23:26:02 -1282.166484 0.181546 BFGS: 74 23:26:03 -1282.173105 0.180487 BFGS: 75 23:26:04 -1282.179600 0.179423 BFGS: 76 23:26:05 -1282.186688 0.178381 BFGS: 77 23:26:06 -1282.192255 0.177312 BFGS: 78 23:26:08 -1282.198527 0.176250 BFGS: 79 23:26:09 -1282.204642 0.175185 BFGS: 80 23:26:10 -1282.214100 0.174282 BFGS: 81 23:26:11 -1282.222722 0.173364 BFGS: 82 23:26:12 -1282.227784 0.172313 BFGS: 83 23:26:13 -1282.234225 0.171288 BFGS: 84 23:26:14 -1282.240555 0.170272 BFGS: 85 23:26:15 -1282.246154 0.169212 BFGS: 86 23:26:16 -1282.251655 0.168153 BFGS: 87 23:26:17 -1282.257184 0.167098 BFGS: 88 23:26:18 -1282.262541 0.166044 BFGS: 89 23:26:20 -1282.267826 0.164992 BFGS: 90 23:26:21 -1282.275348 0.164069 BFGS: 91 23:26:22 -1282.280502 0.163029 BFGS: 92 23:26:23 -1282.284807 0.161976 BFGS: 93 23:26:24 -1282.289518 0.160953 BFGS: 94 23:26:25 -1282.295301 0.159966 BFGS: 95 23:26:26 -1282.299458 0.158926 BFGS: 96 23:26:27 -1282.304521 0.157884 BFGS: 97 23:26:28 -1282.309409 0.156843 BFGS: 98 23:26:30 -1282.314260 0.155799 BFGS: 99 23:26:31 -1282.319067 0.154756 BFGS: 100 23:26:32 -1282.323852 0.153715 BFGS: 101 23:26:33 -1282.328642 0.152675 BFGS: 102 23:26:34 -1282.333316 0.151633 BFGS: 103 23:26:35 -1282.338817 0.150632 BFGS: 104 23:26:36 -1282.344227 0.149647 BFGS: 105 23:26:38 -1282.347441 0.148607 BFGS: 106 23:26:39 -1282.352075 0.147576 BFGS: 107 23:26:40 -1282.356826 0.146542 BFGS: 108 23:26:41 -1282.361606 0.145508 BFGS: 109 23:26:42 -1282.367082 0.145971 BFGS: 110 23:26:43 -1282.372026 0.148137 BFGS: 111 23:26:44 -1282.376608 0.150273 BFGS: 112 23:26:45 -1282.381324 0.152390 BFGS: 113 23:26:46 -1282.388673 0.154489 BFGS: 114 23:26:47 -1282.393503 0.156533 BFGS: 115 23:26:49 -1282.398204 0.158574 BFGS: 116 23:26:51 -1282.402860 0.160600 BFGS: 117 23:26:53 -1282.410241 0.162606 BFGS: 118 23:26:54 -1282.414905 0.164579 BFGS: 119 23:26:56 -1282.419710 0.166486 BFGS: 120 23:26:57 -1282.424405 0.168427 BFGS: 121 23:26:58 -1282.429115 0.170346 BFGS: 122 23:26:58 -1282.433847 0.172241 BFGS: 123 23:26:59 -1282.438446 0.174113 BFGS: 124 23:27:00 -1282.443164 0.175961 BFGS: 125 23:27:00 -1282.447273 0.177753 BFGS: 126 23:27:01 -1282.451959 0.179559 BFGS: 127 23:27:02 -1282.456790 0.181343 BFGS: 128 23:27:03 -1282.462254 0.183100 BFGS: 129 23:27:04 -1282.467017 0.184827 BFGS: 130 23:27:04 -1282.471823 0.186532 BFGS: 131 23:27:06 -1282.476552 0.188216 BFGS: 132 23:27:07 -1282.481338 0.189877 BFGS: 133 23:27:08 -1282.488721 0.191547 BFGS: 134 23:27:09 -1282.493867 0.193176 BFGS: 135 23:27:09 -1282.498754 0.194775 BFGS: 136 23:27:10 -1282.503583 0.196348 BFGS: 137 23:27:10 -1282.511081 0.197896 BFGS: 138 23:27:10 -1282.516005 0.199425 BFGS: 139 23:27:11 -1282.520927 0.200932 BFGS: 140 23:27:11 -1282.525835 0.202414 BFGS: 141 23:27:11 -1282.531490 0.203873 BFGS: 142 23:27:12 -1282.537098 0.205280 BFGS: 143 23:27:12 -1282.541989 0.206697 BFGS: 144 23:27:12 -1282.546829 0.208088 BFGS: 145 23:27:13 -1282.551669 0.209453 BFGS: 146 23:27:13 -1282.556501 0.210793 BFGS: 147 23:27:14 -1282.562426 0.212157 BFGS: 148 23:27:15 -1282.568285 0.213448 BFGS: 149 23:27:16 -1282.573154 0.214715 BFGS: 150 23:27:17 -1282.578066 0.215956 BFGS: 151 23:27:18 -1282.584436 0.217200 BFGS: 152 23:27:18 -1282.589350 0.218386 BFGS: 153 23:27:19 -1282.594978 0.219558 BFGS: 154 23:27:20 -1282.600643 0.220759 BFGS: 155 23:27:21 -1282.605607 0.221881 BFGS: 156 23:27:22 -1282.610680 0.222975 BFGS: 157 23:27:22 -1282.615576 0.224047 BFGS: 158 23:27:23 -1282.621231 0.225093 BFGS: 159 23:27:24 -1282.628974 0.226120 BFGS: 160 23:27:25 -1282.634650 0.227140 BFGS: 161 23:27:25 -1282.639639 0.228119 BFGS: 162 23:27:26 -1282.644519 0.229073 BFGS: 163 23:27:27 -1282.652251 0.230019 BFGS: 164 23:27:28 -1282.658569 0.230989 BFGS: 165 23:27:29 -1282.663517 0.231898 BFGS: 166 23:27:30 -1282.669177 0.232767 BFGS: 167 23:27:32 -1282.675679 0.233624 BFGS: 168 23:27:33 -1282.682202 0.234480 BFGS: 169 23:27:34 -1282.690187 0.235290 BFGS: 170 23:27:36 -1282.695840 0.236041 BFGS: 171 23:27:37 -1282.703523 0.236779 BFGS: 172 23:27:38 -1282.709256 0.237496 BFGS: 173 23:27:40 -1282.716905 0.238191 BFGS: 174 23:27:41 -1282.722982 0.238880 BFGS: 175 23:27:42 -1282.727674 0.239509 BFGS: 176 23:27:43 -1282.732809 0.240125 BFGS: 177 23:27:45 -1282.737705 0.240711 BFGS: 178 23:27:46 -1282.746153 0.241347 BFGS: 179 23:27:47 -1282.751201 0.241892 BFGS: 180 23:27:49 -1282.756923 0.242417 BFGS: 181 23:27:50 -1282.762606 0.242907 BFGS: 182 23:27:51 -1282.767601 0.243368 BFGS: 183 23:27:52 -1282.775408 0.243836 BFGS: 184 23:27:53 -1282.780334 0.244241 BFGS: 185 23:27:55 -1282.788754 0.244623 BFGS: 186 23:27:56 -1282.793743 0.244962 BFGS: 187 23:27:57 -1282.799744 0.245322 BFGS: 188 23:27:57 -1282.805481 0.245623 BFGS: 189 23:27:58 -1282.810808 0.245917 BFGS: 190 23:27:59 -1282.815898 0.246157 BFGS: 191 23:28:00 -1282.821840 0.246363 BFGS: 192 23:28:00 -1282.827593 0.246545 BFGS: 193 23:28:01 -1282.832609 0.246698 BFGS: 194 23:28:02 -1282.837654 0.246814 BFGS: 195 23:28:02 -1282.844087 0.246934 BFGS: 196 23:28:03 -1282.849332 0.246992 BFGS: 197 23:28:04 -1282.855132 0.247020 BFGS: 198 23:28:04 -1282.861663 0.247020 BFGS: 199 23:28:05 -1282.866825 0.247000 BFGS: 200 23:28:06 -1282.872102 0.246943 BFGS: 201 23:28:07 -1282.878136 0.246870 BFGS: 202 23:28:08 -1282.884012 0.246744 BFGS: 203 23:28:08 -1282.889996 0.246641 BFGS: 204 23:28:09 -1282.894470 0.246450 BFGS: 205 23:28:10 -1282.899765 0.246243 BFGS: 206 23:28:10 -1282.905116 0.246006 BFGS: 207 23:28:11 -1282.910504 0.245736 BFGS: 208 23:28:12 -1282.915905 0.245433 BFGS: 209 23:28:12 -1282.921324 0.245100 BFGS: 210 23:28:13 -1282.926818 0.244735 BFGS: 211 23:28:14 -1282.932728 0.244355 BFGS: 212 23:28:14 -1282.940215 0.243925 BFGS: 213 23:28:15 -1282.945618 0.243478 BFGS: 214 23:28:16 -1282.951149 0.242998 BFGS: 215 23:28:16 -1282.957672 0.242520 BFGS: 216 23:28:17 -1282.963298 0.241970 BFGS: 217 23:28:18 -1282.968858 0.241392 BFGS: 218 23:28:18 -1282.974539 0.240784 BFGS: 219 23:28:19 -1282.980317 0.240147 BFGS: 220 23:28:20 -1282.986771 0.239480 BFGS: 221 23:28:21 -1282.992571 0.238786 BFGS: 222 23:28:22 -1282.999099 0.238072 BFGS: 223 23:28:23 -1283.005675 0.237330 BFGS: 224 23:28:24 -1283.011699 0.236565 BFGS: 225 23:28:25 -1283.018350 0.235768 BFGS: 226 23:28:26 -1283.024977 0.234955 BFGS: 227 23:28:26 -1283.030979 0.234095 BFGS: 228 23:28:27 -1283.036976 0.233208 BFGS: 229 23:28:27 -1283.044230 0.232328 BFGS: 230 23:28:28 -1283.053012 0.231497 BFGS: 231 23:28:29 -1283.058339 0.230489 BFGS: 232 23:28:30 -1283.065181 0.229506 BFGS: 233 23:28:30 -1283.071517 0.228500 BFGS: 234 23:28:31 -1283.079112 0.227484 BFGS: 235 23:28:32 -1283.087587 0.226430 BFGS: 236 23:28:32 -1283.094591 0.225368 BFGS: 237 23:28:33 -1283.102226 0.224249 BFGS: 238 23:28:34 -1283.108581 0.223115 BFGS: 239 23:28:35 -1283.114819 0.221962 BFGS: 240 23:28:35 -1283.121122 0.220779 BFGS: 241 23:28:36 -1283.127483 0.219572 BFGS: 242 23:28:36 -1283.134556 0.218336 BFGS: 243 23:28:37 -1283.141054 0.217084 BFGS: 244 23:28:38 -1283.148174 0.215801 BFGS: 245 23:28:38 -1283.155359 0.214495 BFGS: 246 23:28:39 -1283.161821 0.213176 BFGS: 247 23:28:40 -1283.168242 0.211830 BFGS: 248 23:28:42 -1283.175503 0.210459 BFGS: 249 23:28:43 -1283.182770 0.209064 BFGS: 250 23:28:44 -1283.190297 0.207702 BFGS: 251 23:28:45 -1283.197689 0.206280 BFGS: 252 23:28:46 -1283.204240 0.204802 BFGS: 253 23:28:47 -1283.211573 0.203315 BFGS: 254 23:28:49 -1283.218164 0.201809 BFGS: 255 23:28:51 -1283.224956 0.200286 BFGS: 256 23:28:52 -1283.231596 0.198739 BFGS: 257 23:28:54 -1283.240985 0.197253 BFGS: 258 23:28:55 -1283.248234 0.195693 BFGS: 259 23:28:57 -1283.256317 0.194150 BFGS: 260 23:28:59 -1283.263608 0.192565 BFGS: 261 23:29:00 -1283.271554 0.190930 BFGS: 262 23:29:02 -1283.278161 0.189274 BFGS: 263 23:29:03 -1283.285414 0.187596 BFGS: 264 23:29:04 -1283.292509 0.185925 BFGS: 265 23:29:05 -1283.299652 0.184222 BFGS: 266 23:29:06 -1283.306075 0.182503 BFGS: 267 23:29:08 -1283.313239 0.180786 BFGS: 268 23:29:09 -1283.319910 0.179036 BFGS: 269 23:29:10 -1283.327070 0.177312 BFGS: 270 23:29:11 -1283.334896 0.175543 BFGS: 271 23:29:12 -1283.341498 0.173745 BFGS: 272 23:29:13 -1283.351636 0.171947 BFGS: 273 23:29:14 -1283.358678 0.170193 BFGS: 274 23:29:15 -1283.364891 0.168375 BFGS: 275 23:29:16 -1283.371165 0.166541 BFGS: 276 23:29:17 -1283.377337 0.164696 BFGS: 277 23:29:18 -1283.383558 0.162837 BFGS: 278 23:29:19 -1283.389656 0.160966 BFGS: 279 23:29:20 -1283.398414 0.159116 BFGS: 280 23:29:21 -1283.404724 0.157229 BFGS: 281 23:29:22 -1283.410700 0.155335 BFGS: 282 23:29:23 -1283.416421 0.153436 BFGS: 283 23:29:24 -1283.423665 0.151513 BFGS: 284 23:29:24 -1283.430178 0.149616 BFGS: 285 23:29:25 -1283.436489 0.147714 BFGS: 286 23:29:26 -1283.444133 0.145867 BFGS: 287 23:29:28 -1283.449674 0.143973 BFGS: 288 23:29:29 -1283.455710 0.142123 BFGS: 289 23:29:30 -1283.462241 0.140209 BFGS: 290 23:29:31 -1283.467379 0.138307 BFGS: 291 23:29:32 -1283.472250 0.136409 BFGS: 292 23:29:33 -1283.477216 0.134502 BFGS: 293 23:29:34 -1283.481968 0.132593 BFGS: 294 23:29:35 -1283.486624 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01:25:06 -1283.857549 0.000000 BFGS: 9955 01:25:06 -1283.857553 0.000000 BFGS: 9956 01:25:08 -1283.857547 0.000000 BFGS: 9957 01:25:09 -1283.857550 0.000000 BFGS: 9958 01:25:09 -1283.857551 0.000000 BFGS: 9959 01:25:10 -1283.857550 0.000000 BFGS: 9960 01:25:10 -1283.857548 0.000000 BFGS: 9961 01:25:10 -1283.857552 0.000000 BFGS: 9962 01:25:10 -1283.857550 0.000000 BFGS: 9963 01:25:11 -1283.857552 0.000000 BFGS: 9964 01:25:12 -1283.857548 0.000000 BFGS: 9965 01:25:13 -1283.857549 0.000000 BFGS: 9966 01:25:15 -1283.857552 0.000000 BFGS: 9967 01:25:17 -1283.857550 0.000000 BFGS: 9968 01:25:19 -1283.857548 0.000000 BFGS: 9969 01:25:21 -1283.857554 0.000000 BFGS: 9970 01:25:22 -1283.857548 0.000000 BFGS: 9971 01:25:24 -1283.857550 0.000000 BFGS: 9972 01:25:25 -1283.857552 0.000000 BFGS: 9973 01:25:26 -1283.857552 0.000000 BFGS: 9974 01:25:27 -1283.857548 0.000000 BFGS: 9975 01:25:28 -1283.857552 0.000000 BFGS: 9976 01:25:29 -1283.857547 0.000000 BFGS: 9977 01:25:31 -1283.857551 0.000000 BFGS: 9978 01:25:32 -1283.857550 0.000000 BFGS: 9979 01:25:33 -1283.857548 0.000000 BFGS: 9980 01:25:35 -1283.857550 0.000000 BFGS: 9981 01:25:37 -1283.857552 0.000000 BFGS: 9982 01:25:39 -1283.857548 0.000000 BFGS: 9983 01:25:41 -1283.857550 0.000000 BFGS: 9984 01:25:43 -1283.857551 0.000000 BFGS: 9985 01:25:44 -1283.857552 0.000000 BFGS: 9986 01:25:46 -1283.857550 0.000000 BFGS: 9987 01:25:47 -1283.857550 0.000000 BFGS: 9988 01:25:49 -1283.857549 0.000000 BFGS: 9989 01:25:51 -1283.857553 0.000000 BFGS: 9990 01:25:52 -1283.857547 0.000000 BFGS: 9991 01:25:52 -1283.857550 0.000000 BFGS: 9992 01:25:54 -1283.857552 0.000000 BFGS: 9993 01:25:55 -1283.857550 0.000000 BFGS: 9994 01:25:58 -1283.857548 0.000000 BFGS: 9995 01:26:00 -1283.857554 0.000000 BFGS: 9996 01:26:01 -1283.857549 0.000000 BFGS: 9997 01:26:03 -1283.857551 0.000000 BFGS: 9998 01:26:04 -1283.857548 0.000000 BFGS: 9999 01:26:05 -1283.857550 0.000000 BFGS: 10000 01:26:07 -1283.857552 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.225324198191476e-07 eV/Angstrom Maximum stress component: 1.9180063321444724e-09 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', '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 = [[4.79017706e-01 1.47300326e-32 7.34711175e-01] [5.20982294e-01 4.25976619e-33 2.65288825e-01] [9.79017706e-01 5.00000000e-01 7.34711175e-01] [2.09822941e-02 5.00000000e-01 2.65288825e-01] [1.78556131e-01 1.53271961e-33 2.65350798e-01] [8.21443869e-01 4.45882068e-33 7.34649202e-01] [6.78556131e-01 5.00000000e-01 2.65350798e-01] [3.21443869e-01 5.00000000e-01 7.34649202e-01] [9.68868870e-01 2.03035585e-33 7.23548514e-01] [3.11311297e-02 4.73749698e-33 2.76451486e-01] [4.68868870e-01 5.00000000e-01 7.23548514e-01] [5.31131130e-01 5.00000000e-01 2.76451486e-01] [3.26307324e-01 8.65887053e-34 1.45824091e-01] [6.73692676e-01 1.16247825e-32 8.54175909e-01] [8.26307324e-01 5.00000000e-01 1.45824091e-01] [1.73692676e-01 5.00000000e-01 8.54175909e-01] [9.92787490e-02 6.72587924e-02 6.37810376e-01] [9.00721251e-01 6.72587924e-02 3.62189624e-01] [5.99278749e-01 5.67258792e-01 6.37810376e-01] [4.00721251e-01 5.67258792e-01 3.62189624e-01] [9.00721251e-01 9.32741208e-01 3.62189624e-01] [9.92787490e-02 9.32741208e-01 6.37810376e-01] [4.00721251e-01 4.32741208e-01 3.62189624e-01] [5.99278749e-01 4.32741208e-01 6.37810376e-01] [1.85411362e-01 8.56878196e-01 2.19100241e-01] [8.14588638e-01 8.56878196e-01 7.80899759e-01] [6.85411362e-01 3.56878196e-01 2.19100241e-01] [3.14588638e-01 3.56878196e-01 7.80899759e-01] [8.14588638e-01 1.43121804e-01 7.80899759e-01] [1.85411362e-01 1.43121804e-01 2.19100241e-01] [3.14588638e-01 6.43121804e-01 7.80899759e-01] [6.85411362e-01 6.43121804e-01 2.19100241e-01] [2.55118388e-01 2.28123123e-01 7.82288902e-01] [7.44881612e-01 2.28123123e-01 2.17711098e-01] [7.55118388e-01 7.28123123e-01 7.82288902e-01] [2.44881612e-01 7.28123123e-01 2.17711098e-01] [7.44881612e-01 7.71876877e-01 2.17711098e-01] [2.55118388e-01 7.71876877e-01 7.82288902e-01] [2.44881612e-01 2.71876877e-01 2.17711098e-01] [7.55118388e-01 2.71876877e-01 7.82288902e-01] [3.92329750e-01 6.67439714e-02 4.42306399e-01] [6.07670250e-01 6.67439714e-02 5.57693601e-01] [8.92329750e-01 5.66743971e-01 4.42306399e-01] [1.07670250e-01 5.66743971e-01 5.57693601e-01] [6.07670250e-01 9.33256029e-01 5.57693601e-01] [3.92329750e-01 9.33256029e-01 4.42306399e-01] [1.07670250e-01 4.33256029e-01 5.57693601e-01] [8.92329750e-01 4.33256029e-01 4.42306399e-01] [3.18111731e-01 1.44019771e-01 1.20327255e-01] [6.81888269e-01 1.44019771e-01 8.79672745e-01] [8.18111731e-01 6.44019771e-01 1.20327255e-01] [1.81888269e-01 6.44019771e-01 8.79672745e-01] [6.81888269e-01 8.55980229e-01 8.79672745e-01] [3.18111731e-01 8.55980229e-01 1.20327255e-01] [1.81888269e-01 3.55980229e-01 8.79672745e-01] [8.18111731e-01 3.55980229e-01 1.20327255e-01] [2.47922717e-01 9.23099331e-01 5.38044225e-01] [7.52077283e-01 9.23099331e-01 4.61955775e-01] [7.47922717e-01 4.23099331e-01 5.38044225e-01] [2.52077283e-01 4.23099331e-01 4.61955775e-01] [7.52077283e-01 7.69006686e-02 4.61955775e-01] [2.47922717e-01 7.69006686e-02 5.38044225e-01] [2.52077283e-01 5.76900669e-01 4.61955775e-01] [7.47922717e-01 5.76900669e-01 5.38044225e-01] [4.40309903e-01 4.65787518e-33 4.62406668e-01] [5.59690097e-01 3.98108990e-33 5.37593332e-01] [9.40309903e-01 5.00000000e-01 4.62406668e-01] [5.96900973e-02 5.00000000e-01 5.37593332e-01] [5.26059158e-02 1.02712119e-32 6.04938838e-01] [9.47394084e-01 1.27394877e-33 3.95061162e-01] [5.52605916e-01 5.00000000e-01 6.04938838e-01] [4.47394084e-01 5.00000000e-01 3.95061162e-01] [1.75618194e-01 7.56781210e-02 4.25140597e-01] [8.24381806e-01 7.56781210e-02 5.74859403e-01] [6.75618194e-01 5.75678121e-01 4.25140597e-01] [3.24381806e-01 5.75678121e-01 5.74859403e-01] [8.24381806e-01 9.24321879e-01 5.74859403e-01] [1.75618194e-01 9.24321879e-01 4.25140597e-01] [3.24381806e-01 4.24321879e-01 5.74859403e-01] [6.75618194e-01 4.24321879e-01 4.25140597e-01] [2.52214607e-01 1.91217910e-01 9.80457354e-02] [7.47785393e-01 1.91217910e-01 9.01954265e-01] [7.52214607e-01 6.91217910e-01 9.80457354e-02] [2.47785393e-01 6.91217910e-01 9.01954265e-01] [7.47785393e-01 8.08782090e-01 9.01954265e-01] [2.52214607e-01 8.08782090e-01 9.80457354e-02] [2.47785393e-01 3.08782090e-01 9.01954265e-01] [7.52214607e-01 3.08782090e-01 9.80457354e-02] [3.24463816e-01 9.24626707e-01 3.09553835e-01] [6.75536184e-01 9.24626707e-01 6.90446165e-01] [8.24463816e-01 4.24626707e-01 3.09553835e-01] [1.75536184e-01 4.24626707e-01 6.90446165e-01] [6.75536184e-01 7.53732925e-02 6.90446165e-01] [3.24463816e-01 7.53732925e-02 3.09553835e-01] [1.75536184e-01 5.75373293e-01 6.90446165e-01] [8.24463816e-01 5.75373293e-01 3.09553835e-01]] cellpar = Cell([[19.829072154354925, 3.526079851787459e-18, 0.7324302715896663], [3.702695784503156e-18, 19.35078075716877, -2.5106094106212046e-17], [0.9074050386592886, -7.04305940704719e-18, 4.623632545163241]]) forces = [[ 7.65581419e-09 3.01620284e-26 -1.80668293e-08] [-7.65581419e-09 -3.01620284e-26 1.80668293e-08] [ 7.65581419e-09 3.01620284e-26 -1.80668293e-08] [-7.65581419e-09 -3.01620284e-26 1.80668293e-08] [ 2.03163013e-08 4.26464514e-26 -2.41189439e-08] [-2.03163013e-08 -4.26464514e-26 2.41189439e-08] [ 2.03163013e-08 4.26464514e-26 -2.41189439e-08] [-2.03163013e-08 -4.26464514e-26 2.41189439e-08] [ 1.81284942e-08 1.03266363e-25 -6.30700949e-08] [-1.81284942e-08 -1.03266363e-25 6.30700949e-08] [ 1.81284942e-08 1.03266363e-25 -6.30700949e-08] [-1.81284942e-08 -1.03266363e-25 6.30700949e-08] [-5.41867834e-09 -9.93261555e-27 5.51425384e-09] [ 5.41867834e-09 9.93261555e-27 -5.51425384e-09] [-5.41867834e-09 -9.93261555e-27 5.51425384e-09] [ 5.41867834e-09 9.93261555e-27 -5.51425384e-09] [-8.61073797e-09 9.65688300e-08 -2.41679547e-08] [ 8.61073797e-09 9.65688300e-08 2.41679547e-08] [-8.61073797e-09 9.65688300e-08 -2.41679547e-08] [ 8.61073797e-09 9.65688300e-08 2.41679547e-08] [ 8.61073797e-09 -9.65688300e-08 2.41679547e-08] [-8.61073797e-09 -9.65688300e-08 -2.41679547e-08] [ 8.61073797e-09 -9.65688300e-08 2.41679547e-08] [-8.61073797e-09 -9.65688300e-08 -2.41679547e-08] [ 7.22516216e-08 -2.21601072e-08 -2.42173956e-08] [-7.22516216e-08 -2.21601072e-08 2.42173956e-08] [ 7.22516216e-08 -2.21601072e-08 -2.42173956e-08] [-7.22516216e-08 -2.21601072e-08 2.42173956e-08] [-7.22516216e-08 2.21601072e-08 2.42173956e-08] [ 7.22516216e-08 2.21601072e-08 -2.42173956e-08] [-7.22516216e-08 2.21601072e-08 2.42173956e-08] [ 7.22516216e-08 2.21601072e-08 -2.42173956e-08] [-2.85967774e-08 -2.23443486e-08 -8.39969758e-08] [ 2.85967774e-08 -2.23443486e-08 8.39969758e-08] [-2.85967774e-08 -2.23443486e-08 -8.39969758e-08] [ 2.85967774e-08 -2.23443486e-08 8.39969758e-08] [ 2.85967774e-08 2.23443486e-08 8.39969758e-08] [-2.85967774e-08 2.23443486e-08 -8.39969758e-08] [ 2.85967774e-08 2.23443486e-08 8.39969758e-08] [-2.85967774e-08 2.23443486e-08 -8.39969758e-08] [ 2.19006929e-08 -1.11488083e-07 -2.18134160e-08] [-2.19006929e-08 -1.11488083e-07 2.18134160e-08] [ 2.19006929e-08 -1.11488083e-07 -2.18134160e-08] [-2.19006929e-08 -1.11488083e-07 2.18134160e-08] [-2.19006929e-08 1.11488083e-07 2.18134160e-08] [ 2.19006929e-08 1.11488083e-07 -2.18134160e-08] [-2.19006929e-08 1.11488083e-07 2.18134160e-08] [ 2.19006929e-08 1.11488083e-07 -2.18134160e-08] [-5.54098689e-08 -8.77905191e-09 1.51267680e-08] [ 5.54098689e-08 -8.77905191e-09 -1.51267680e-08] [-5.54098689e-08 -8.77905191e-09 1.51267680e-08] [ 5.54098689e-08 -8.77905191e-09 -1.51267680e-08] [ 5.54098689e-08 8.77905191e-09 -1.51267680e-08] [-5.54098689e-08 8.77905191e-09 1.51267680e-08] [ 5.54098689e-08 8.77905191e-09 -1.51267680e-08] [-5.54098689e-08 8.77905191e-09 1.51267680e-08] [-9.05447818e-09 6.56079218e-09 1.77970108e-08] [ 9.05447818e-09 6.56079218e-09 -1.77970108e-08] [-9.05447818e-09 6.56079218e-09 1.77970108e-08] [ 9.05447818e-09 6.56079218e-09 -1.77970108e-08] [ 9.05447818e-09 -6.56079218e-09 -1.77970108e-08] [-9.05447818e-09 -6.56079218e-09 1.77970108e-08] [ 9.05447818e-09 -6.56079218e-09 -1.77970108e-08] [-9.05447818e-09 -6.56079218e-09 1.77970108e-08] [-2.57150622e-08 -5.89489533e-26 3.36946048e-08] [ 2.57150622e-08 5.89489533e-26 -3.36946048e-08] [-2.57150622e-08 -5.89489533e-26 3.36946048e-08] [ 2.57150622e-08 5.89489533e-26 -3.36946048e-08] [ 3.22532420e-07 2.23580523e-25 -9.39937036e-08] [-3.22532420e-07 -2.23580523e-25 9.39937036e-08] [ 3.22532420e-07 2.23580523e-25 -9.39937036e-08] [-3.22532420e-07 -2.23580523e-25 9.39937036e-08] [-1.63976995e-07 -1.27815070e-07 5.83497875e-08] [ 1.63976995e-07 -1.27815070e-07 -5.83497875e-08] [-1.63976995e-07 -1.27815070e-07 5.83497875e-08] [ 1.63976995e-07 -1.27815070e-07 -5.83497875e-08] [ 1.63976995e-07 1.27815070e-07 -5.83497875e-08] [-1.63976995e-07 1.27815070e-07 5.83497875e-08] [ 1.63976995e-07 1.27815070e-07 -5.83497875e-08] [-1.63976995e-07 1.27815070e-07 5.83497875e-08] [-1.67425303e-08 -8.24589248e-10 -2.92932013e-08] [ 1.67425303e-08 -8.24589248e-10 2.92932013e-08] [-1.67425303e-08 -8.24589248e-10 -2.92932013e-08] [ 1.67425303e-08 -8.24589248e-10 2.92932013e-08] [ 1.67425303e-08 8.24589248e-10 2.92932013e-08] [-1.67425303e-08 8.24589248e-10 -2.92932013e-08] [ 1.67425303e-08 8.24589248e-10 2.92932013e-08] [-1.67425303e-08 8.24589248e-10 -2.92932013e-08] [-2.13995239e-08 -2.06126967e-08 2.50770191e-08] [ 2.13995239e-08 -2.06126967e-08 -2.50770191e-08] [-2.13995239e-08 -2.06126967e-08 2.50770191e-08] [ 2.13995239e-08 -2.06126967e-08 -2.50770191e-08] [ 2.13995239e-08 2.06126967e-08 -2.50770191e-08] [-2.13995239e-08 2.06126967e-08 2.50770191e-08] [ 2.13995239e-08 2.06126967e-08 -2.50770191e-08] [-2.13995239e-08 2.06126967e-08 2.50770191e-08]] stress = [ 1.91800633e-09 1.03668208e-10 -4.57593046e-10 -2.30253719e-26 4.30450716e-11 -3.48410467e-28] energy per atom = -13.373516165734278 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0