element(s): ['O', 'Si'] AFLOW prototype label: A2B_cF408_227_efgh_aeg Parameter names: ['a', 'x2', 'x3', 'x4', 'x5', 'z5', 'x6', 'z6', 'y7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['20.0107', '0.82889069', '0.78273951', '0.87602924', '0.45066568', '0.7056959', '0.81751496', '0.62920578', '0.84263958'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.95389069 0.95389069 0.95389069] [0.24897076 0. 0. ] [0.57566568 0.57566568 0.8306959 ] [0.125 0.46763958 0.78236042] [0. 0. 0. ] [0.90773951 0.90773951 0.90773951] [0.44251496 0.44251496 0.75420578]] spacegroup = 227 cell = [[20.0107, 0, 0], [0, 20.0107, 0], [0, 0, 20.0107]] ========================================= Step Time Energy fmax BFGS: 0 16:50:59 -1438.488652 25.1115 BFGS: 1 16:51:00 -1462.438255 24.7198 BFGS: 2 16:51:00 -1481.503842 24.3921 BFGS: 3 16:51:01 -1500.621144 24.0573 BFGS: 4 16:51:01 -1519.946510 23.7174 BFGS: 5 16:51:02 -1531.988184 23.4954 BFGS: 6 16:51:02 -1542.325273 23.3038 BFGS: 7 16:51:03 -1554.321021 23.0940 BFGS: 8 16:51:03 -1566.227164 22.8814 BFGS: 9 16:51:04 -1577.758501 22.6745 BFGS: 10 16:51:04 -1588.016750 22.4891 BFGS: 11 16:51:05 -1597.543837 22.3163 BFGS: 12 16:51:05 -1606.938715 22.1492 BFGS: 13 16:51:06 -1616.418647 21.9756 BFGS: 14 16:51:06 -1625.592055 21.8060 BFGS: 15 16:51:07 -1634.610639 21.6385 BFGS: 16 16:51:07 -1643.844262 21.4675 BFGS: 17 16:51:08 -1655.799699 21.2644 BFGS: 18 16:51:09 -1667.383905 21.0613 BFGS: 19 16:51:09 -1679.036320 20.8604 BFGS: 20 16:51:10 -1692.074447 20.6212 BFGS: 21 16:51:10 -1705.170707 20.3775 BFGS: 22 16:51:11 -1718.898165 20.1118 BFGS: 23 16:51:11 -1734.077186 19.8523 BFGS: 24 16:51:12 -1749.324195 19.5834 BFGS: 25 16:51:12 -1764.515220 19.3151 BFGS: 26 16:51:13 -1779.544482 19.0501 BFGS: 27 16:51:13 -1794.101932 18.7967 BFGS: 28 16:51:14 -1807.581228 18.5620 BFGS: 29 16:51:14 -1819.449353 18.3574 BFGS: 30 16:51:15 -1833.599257 18.1048 BFGS: 31 16:51:15 -1846.607841 17.8726 BFGS: 32 16:51:16 -1858.844703 17.6518 BFGS: 33 16:51:16 -1870.361964 17.4413 BFGS: 34 16:51:17 -1881.163221 17.2432 BFGS: 35 16:51:17 -1891.276018 17.0561 BFGS: 36 16:51:18 -1900.732303 16.8794 BFGS: 37 16:51:18 -1909.576789 16.7126 BFGS: 38 16:51:19 -1917.863963 16.5549 BFGS: 39 16:51:20 -1925.655158 16.4089 BFGS: 40 16:51:20 -1933.005879 16.2666 BFGS: 41 16:51:21 -1939.985614 16.1303 BFGS: 42 16:51:21 -1946.656306 15.9992 BFGS: 43 16:51:22 -1953.069240 15.8762 BFGS: 44 16:51:22 -1959.274425 15.7531 BFGS: 45 16:51:23 -1965.303917 15.6329 BFGS: 46 16:51:23 -1971.195548 15.5151 BFGS: 47 16:51:24 -1976.977775 15.3993 BFGS: 48 16:51:24 -1982.674829 15.2850 BFGS: 49 16:51:25 -1988.307027 15.1718 BFGS: 50 16:51:25 -1993.891643 15.0595 BFGS: 51 16:51:26 -1999.443503 14.9478 BFGS: 52 16:51:27 -2004.975494 14.8364 BFGS: 53 16:51:27 -2010.498964 14.7253 BFGS: 54 16:51:28 -2016.024045 14.6141 BFGS: 55 16:51:28 -2021.559893 14.5027 BFGS: 56 16:51:29 -2027.114882 14.3910 BFGS: 57 16:51:29 -2032.696742 14.2787 BFGS: 58 16:51:30 -2038.312661 14.1659 BFGS: 59 16:51:31 -2043.969362 14.0522 BFGS: 60 16:51:31 -2049.673144 13.9377 BFGS: 61 16:51:32 -2055.429920 13.8221 BFGS: 62 16:51:32 -2061.245229 13.7054 BFGS: 63 16:51:33 -2067.124247 13.5875 BFGS: 64 16:51:33 -2073.071788 13.4681 BFGS: 65 16:51:34 -2079.092304 13.3473 BFGS: 66 16:51:35 -2085.189883 13.2250 BFGS: 67 16:51:35 -2091.368244 13.1010 BFGS: 68 16:51:36 -2097.630743 12.9752 BFGS: 69 16:51:36 -2103.980372 12.8476 BFGS: 70 16:51:37 -2110.419763 12.7182 BFGS: 71 16:51:37 -2116.951202 12.5867 BFGS: 72 16:51:38 -2123.576629 12.4533 BFGS: 73 16:51:38 -2130.297662 12.3178 BFGS: 74 16:51:39 -2137.115602 12.1802 BFGS: 75 16:51:39 -2144.031455 12.0404 BFGS: 76 16:51:40 -2151.045944 11.8985 BFGS: 77 16:51:41 -2158.159526 11.7543 BFGS: 78 16:51:41 -2165.372412 11.6078 BFGS: 79 16:51:42 -2172.684582 11.4591 BFGS: 80 16:51:42 -2180.095796 11.3081 BFGS: 81 16:51:43 -2187.605618 11.1547 BFGS: 82 16:51:43 -2195.213420 11.0892 BFGS: 83 16:51:44 -2202.918402 11.0341 BFGS: 84 16:51:45 -2210.719601 10.9779 BFGS: 85 16:51:45 -2218.615898 10.9206 BFGS: 86 16:51:46 -2226.606034 10.8624 BFGS: 87 16:51:46 -2234.688613 10.8031 BFGS: 88 16:51:47 -2242.862111 10.7429 BFGS: 89 16:51:47 -2251.124883 10.6816 BFGS: 90 16:51:48 -2259.475164 10.6194 BFGS: 91 16:51:49 -2267.911081 10.5562 BFGS: 92 16:51:49 -2276.430652 10.4922 BFGS: 93 16:51:50 -2285.031790 10.4272 BFGS: 94 16:51:50 -2293.712311 10.3615 BFGS: 95 16:51:51 -2302.469930 10.2949 BFGS: 96 16:51:51 -2311.302272 10.2276 BFGS: 97 16:51:52 -2320.211739 10.1676 BFGS: 98 16:51:53 -2329.167225 10.0997 BFGS: 99 16:51:53 -2338.193713 10.0303 BFGS: 100 16:51:54 -2347.288316 9.9605 BFGS: 101 16:51:54 -2356.447010 9.8904 BFGS: 102 16:51:55 -2365.666098 9.8201 BFGS: 103 16:51:55 -2374.942119 9.7496 BFGS: 104 16:51:56 -2384.271750 9.6792 BFGS: 105 16:51:57 -2393.651739 9.6088 BFGS: 106 16:51:57 -2403.081286 9.5386 BFGS: 107 16:51:58 -2412.557538 9.4716 BFGS: 108 16:51:58 -2422.069774 9.4029 BFGS: 109 16:51:59 -2431.625175 9.3399 BFGS: 110 16:51:59 -2441.210938 9.2731 BFGS: 111 16:52:00 -2450.825281 9.2067 BFGS: 112 16:52:01 -2460.466216 9.1412 BFGS: 113 16:52:01 -2470.131117 9.0770 BFGS: 114 16:52:02 -2479.817233 9.0143 BFGS: 115 16:52:02 -2489.521774 8.9532 BFGS: 116 16:52:03 -2499.247295 8.8994 BFGS: 117 16:52:03 -2508.977720 8.8435 BFGS: 118 16:52:04 -2518.718291 8.7890 BFGS: 119 16:52:05 -2528.466888 8.7368 BFGS: 120 16:52:05 -2538.223428 8.6872 BFGS: 121 16:52:06 -2547.980237 8.6426 BFGS: 122 16:52:06 -2557.734163 8.5994 BFGS: 123 16:52:07 -2567.484939 8.5593 BFGS: 124 16:52:07 -2577.232552 8.5225 BFGS: 125 16:52:08 -2586.968116 8.4917 BFGS: 126 16:52:09 -2596.690489 8.4631 BFGS: 127 16:52:09 -2606.399345 8.4379 BFGS: 128 16:52:10 -2616.092306 8.4167 BFGS: 129 16:52:10 -2625.766392 8.3996 BFGS: 130 16:52:11 -2635.418343 8.3868 BFGS: 131 16:52:11 -2645.044637 8.3784 BFGS: 132 16:52:12 -2654.641432 8.3742 BFGS: 133 16:52:12 -2664.204965 8.3743 BFGS: 134 16:52:13 -2673.730420 8.3786 BFGS: 135 16:52:13 -2683.218415 8.3873 BFGS: 136 16:52:14 -2692.656429 8.3998 BFGS: 137 16:52:14 -2702.037389 8.4160 BFGS: 138 16:52:15 -2711.353812 8.4354 BFGS: 139 16:52:16 -2720.599513 8.4577 BFGS: 140 16:52:16 -2729.758628 8.4838 BFGS: 141 16:52:17 -2738.831624 8.5112 BFGS: 142 16:52:17 -2747.817635 8.5400 BFGS: 143 16:52:18 -2756.709774 8.5723 BFGS: 144 16:52:18 -2765.520229 8.6048 BFGS: 145 16:52:19 -2774.262687 8.6383 BFGS: 146 16:52:20 -2782.953909 8.6738 BFGS: 147 16:52:20 -2791.612373 8.7116 BFGS: 148 16:52:21 -2800.256156 8.7524 BFGS: 149 16:52:21 -2808.901321 8.7963 BFGS: 150 16:52:22 -2817.561397 8.8434 BFGS: 151 16:52:22 -2826.247574 8.8935 BFGS: 152 16:52:23 -2834.968996 8.9460 BFGS: 153 16:52:24 -2843.732888 8.9999 BFGS: 154 16:52:24 -2852.544724 9.0540 BFGS: 155 16:52:25 -2861.408644 9.1065 BFGS: 156 16:52:25 -2870.328183 9.1551 BFGS: 157 16:52:26 -2879.307207 9.1969 BFGS: 158 16:52:26 -2888.350889 9.2283 BFGS: 159 16:52:27 -2897.466539 9.2446 BFGS: 160 16:52:28 -2906.664088 9.2398 BFGS: 161 16:52:28 -2915.955989 9.2064 BFGS: 162 16:52:29 -2925.356252 9.1350 BFGS: 163 16:52:29 -2934.878319 9.0137 BFGS: 164 16:52:30 -2944.531632 8.8277 BFGS: 165 16:52:31 -2954.316919 8.5589 BFGS: 166 16:52:31 -2964.220218 8.1846 BFGS: 167 16:52:32 -2974.206471 7.6760 BFGS: 168 16:52:32 -2984.209133 6.9948 BFGS: 169 16:52:33 -2994.103636 6.0874 BFGS: 170 16:52:33 -3003.686276 5.6680 BFGS: 171 16:52:34 -3012.620954 5.5649 BFGS: 172 16:52:35 -3020.439716 5.3760 BFGS: 173 16:52:35 -3027.027864 5.0649 BFGS: 174 16:52:36 -3032.433594 4.7758 BFGS: 175 16:52:36 -3036.844837 4.3581 BFGS: 176 16:52:37 -3040.133672 4.5267 BFGS: 177 16:52:37 -3050.923758 4.6357 BFGS: 178 16:52:38 -3060.242710 4.4899 BFGS: 179 16:52:39 -3067.784602 4.2441 BFGS: 180 16:52:39 -3073.668875 4.2074 BFGS: 181 16:52:40 -3077.912421 4.8085 BFGS: 182 16:52:40 -3081.145328 4.8364 BFGS: 183 16:52:41 -3084.103469 4.0120 BFGS: 184 16:52:42 -3087.317431 3.5247 BFGS: 185 16:52:42 -3089.587101 3.6507 BFGS: 186 16:52:43 -3090.403112 3.7372 BFGS: 187 16:52:43 -3090.493449 3.7453 BFGS: 188 16:52:44 -3090.578275 3.7480 BFGS: 189 16:52:44 -3090.656179 3.7472 BFGS: 190 16:52:45 -3090.746912 3.7451 BFGS: 191 16:52:45 -3090.797309 3.7464 BFGS: 192 16:52:46 -3090.825735 3.7501 BFGS: 193 16:52:46 -3090.839848 3.7538 BFGS: 194 16:52:47 -3090.852449 3.7581 BFGS: 195 16:52:48 -3090.869223 3.7620 BFGS: 196 16:52:48 -3090.909289 3.7666 BFGS: 197 16:52:49 -3090.971767 3.7656 BFGS: 198 16:52:49 -3091.049810 3.7530 BFGS: 199 16:52:50 -3091.118665 3.7329 BFGS: 200 16:52:50 -3091.187457 3.7116 BFGS: 201 16:52:51 -3091.277298 3.6910 BFGS: 202 16:52:52 -3091.399655 3.6748 BFGS: 203 16:52:52 -3091.512790 3.6728 BFGS: 204 16:52:53 -3091.559352 3.6836 BFGS: 205 16:52:53 -3091.569724 3.6913 BFGS: 206 16:52:54 -3091.574326 3.6964 BFGS: 207 16:52:54 -3091.576300 3.6993 BFGS: 208 16:52:55 -3091.577145 3.7012 BFGS: 209 16:52:56 -3091.577501 3.7021 BFGS: 210 16:52:56 -3091.577757 3.7033 BFGS: 211 16:52:57 -3091.577839 3.7034 BFGS: 212 16:52:57 -3091.583322 3.7045 BFGS: 213 16:52:58 -3091.605754 3.7058 BFGS: 214 16:52:58 -3091.645901 3.7048 BFGS: 215 16:52:59 -3091.727799 3.6986 BFGS: 216 16:53:00 -3091.824371 3.6877 BFGS: 217 16:53:00 -3091.881433 3.6783 BFGS: 218 16:53:01 -3091.893202 3.6752 BFGS: 219 16:53:01 -3091.895052 3.6749 BFGS: 220 16:53:02 -3091.895814 3.6749 BFGS: 221 16:53:02 -3091.896103 3.6750 BFGS: 222 16:53:03 -3091.896195 3.6750 BFGS: 223 16:53:04 -3091.896385 3.6752 BFGS: 224 16:53:04 -3091.896572 3.6753 BFGS: 225 16:53:05 -3091.897386 3.6756 BFGS: 226 16:53:05 -3091.899197 3.6760 BFGS: 227 16:53:06 -3091.904259 3.6767 BFGS: 228 16:53:06 -3091.917194 3.6778 BFGS: 229 16:53:07 -3091.951384 3.6795 BFGS: 230 16:53:08 -3092.040603 3.6821 BFGS: 231 16:53:08 -3092.274589 3.6856 BFGS: 232 16:53:09 -3092.644520 3.6871 BFGS: 233 16:53:09 -3093.039808 3.6860 BFGS: 234 16:53:10 -3093.460813 3.6833 BFGS: 235 16:53:11 -3093.901266 3.6793 BFGS: 236 16:53:11 -3094.356260 3.6745 BFGS: 237 16:53:12 -3094.822366 3.6690 BFGS: 238 16:53:12 -3095.297178 3.6630 BFGS: 239 16:53:13 -3095.778955 3.6566 BFGS: 240 16:53:13 -3096.266400 3.6499 BFGS: 241 16:53:14 -3096.758518 3.6428 BFGS: 242 16:53:15 -3097.254526 3.6355 BFGS: 243 16:53:15 -3097.753790 3.6280 BFGS: 244 16:53:16 -3098.255790 3.6203 BFGS: 245 16:53:16 -3098.760085 3.6124 BFGS: 246 16:53:17 -3099.266301 3.6043 BFGS: 247 16:53:18 -3099.774112 3.5961 BFGS: 248 16:53:18 -3100.283231 3.5877 BFGS: 249 16:53:19 -3100.793404 3.5793 BFGS: 250 16:53:19 -3101.304404 3.5707 BFGS: 251 16:53:20 -3101.816025 3.5619 BFGS: 252 16:53:21 -3102.328082 3.5531 BFGS: 253 16:53:21 -3102.840404 3.5442 BFGS: 254 16:53:22 -3103.352837 3.5352 BFGS: 255 16:53:22 -3103.865239 3.5261 BFGS: 256 16:53:23 -3104.377479 3.5170 BFGS: 257 16:53:23 -3104.889439 3.5077 BFGS: 258 16:53:24 -3105.401008 3.4984 BFGS: 259 16:53:25 -3105.912086 3.4890 BFGS: 260 16:53:25 -3106.422578 3.4796 BFGS: 261 16:53:26 -3106.932400 3.4701 BFGS: 262 16:53:26 -3107.441473 3.4606 BFGS: 263 16:53:27 -3107.949723 3.4510 BFGS: 264 16:53:27 -3108.457085 3.4413 BFGS: 265 16:53:28 -3108.963497 3.4316 BFGS: 266 16:53:28 -3109.468903 3.4219 BFGS: 267 16:53:29 -3109.973250 3.4121 BFGS: 268 16:53:30 -3110.476491 3.4022 BFGS: 269 16:53:30 -3110.978581 3.3924 BFGS: 270 16:53:31 -3111.479481 3.3825 BFGS: 271 16:53:31 -3111.979153 3.3725 BFGS: 272 16:53:32 -3112.477563 3.3626 BFGS: 273 16:53:32 -3112.974680 3.3526 BFGS: 274 16:53:33 -3113.470475 3.3425 BFGS: 275 16:53:33 -3113.964921 3.3325 BFGS: 276 16:53:34 -3114.457995 3.3224 BFGS: 277 16:53:35 -3114.949673 3.3123 BFGS: 278 16:53:35 -3115.439935 3.3021 BFGS: 279 16:53:36 -3115.928763 3.2920 BFGS: 280 16:53:36 -3116.416138 3.2818 BFGS: 281 16:53:37 -3116.902046 3.2716 BFGS: 282 16:53:37 -3117.386471 3.2613 BFGS: 283 16:53:38 -3117.869400 3.2511 BFGS: 284 16:53:39 -3118.350821 3.2408 BFGS: 285 16:53:39 -3118.830723 3.2306 BFGS: 286 16:53:40 -3119.309095 3.2203 BFGS: 287 16:53:40 -3119.785928 3.2099 BFGS: 288 16:53:41 -3120.261214 3.1996 BFGS: 289 16:53:41 -3120.734944 3.1893 BFGS: 290 16:53:42 -3121.207113 3.1789 BFGS: 291 16:53:43 -3121.677713 3.1686 BFGS: 292 16:53:43 -3122.146739 3.1582 BFGS: 293 16:53:44 -3122.614186 3.1478 BFGS: 294 16:53:44 -3123.080049 3.1375 BFGS: 295 16:53:45 -3123.544325 3.1271 BFGS: 296 16:53:46 -3124.007010 3.1167 BFGS: 297 16:53:46 -3124.468101 3.1063 BFGS: 298 16:53:47 -3124.927597 3.0959 BFGS: 299 16:53:47 -3125.385494 3.0855 BFGS: 300 16:53:48 -3125.841791 3.0751 BFGS: 301 16:53:49 -3126.296488 3.0647 BFGS: 302 16:53:49 -3126.749584 3.0543 BFGS: 303 16:53:50 -3127.201078 3.0439 BFGS: 304 16:53:50 -3127.650971 3.0335 BFGS: 305 16:53:51 -3128.099263 3.0231 BFGS: 306 16:53:51 -3128.545956 3.0127 BFGS: 307 16:53:52 -3128.991049 3.0023 BFGS: 308 16:53:53 -3129.434547 2.9919 BFGS: 309 16:53:53 -3129.876449 2.9816 BFGS: 310 16:53:54 -3130.316760 2.9713 BFGS: 311 16:53:54 -3130.755481 2.9609 BFGS: 312 16:53:55 -3131.192617 2.9506 BFGS: 313 16:53:56 -3131.628170 2.9403 BFGS: 314 16:53:56 -3132.062144 2.9300 BFGS: 315 16:53:57 -3132.494545 2.9198 BFGS: 316 16:53:57 -3132.925377 2.9096 BFGS: 317 16:53:58 -3133.354645 2.8993 BFGS: 318 16:53:58 -3133.782354 2.8892 BFGS: 319 16:53:59 -3134.208510 2.8790 BFGS: 320 16:53:59 -3134.633121 2.8689 BFGS: 321 16:54:00 -3135.056192 2.8588 BFGS: 322 16:54:00 -3135.477731 2.8487 BFGS: 323 16:54:01 -3135.897745 2.8387 BFGS: 324 16:54:02 -3136.316242 2.8287 BFGS: 325 16:54:02 -3136.733230 2.8187 BFGS: 326 16:54:03 -3137.148719 2.8088 BFGS: 327 16:54:03 -3137.562717 2.7989 BFGS: 328 16:54:04 -3137.975235 2.7891 BFGS: 329 16:54:04 -3138.386281 2.7793 BFGS: 330 16:54:05 -3138.795866 2.7696 BFGS: 331 16:54:06 -3139.204002 2.7599 BFGS: 332 16:54:06 -3139.610699 2.7503 BFGS: 333 16:54:07 -3140.015968 2.7407 BFGS: 334 16:54:07 -3140.419823 2.7312 BFGS: 335 16:54:08 -3140.822276 2.7218 BFGS: 336 16:54:08 -3141.223338 2.7124 BFGS: 337 16:54:09 -3141.623025 2.7031 BFGS: 338 16:54:10 -3142.021348 2.6938 BFGS: 339 16:54:10 -3142.418323 2.6847 BFGS: 340 16:54:11 -3142.813963 2.6755 BFGS: 341 16:54:11 -3143.208283 2.6665 BFGS: 342 16:54:12 -3143.601299 2.6576 BFGS: 343 16:54:13 -3143.993026 2.6487 BFGS: 344 16:54:13 -3144.383480 2.6399 BFGS: 345 16:54:14 -3144.772676 2.6312 BFGS: 346 16:54:14 -3145.160632 2.6226 BFGS: 347 16:54:15 -3145.547364 2.6141 BFGS: 348 16:54:15 -3145.932889 2.6056 BFGS: 349 16:54:16 -3146.317224 2.5973 BFGS: 350 16:54:17 -3146.700527 2.5905 BFGS: 351 16:54:17 -3147.081721 2.5827 BFGS: 352 16:54:18 -3147.461800 2.5746 BFGS: 353 16:54:18 -3147.841244 2.5667 BFGS: 354 16:54:19 -3148.219656 2.5588 BFGS: 355 16:54:20 -3148.597129 2.5511 BFGS: 356 16:54:20 -3148.973582 2.5435 BFGS: 357 16:54:21 -3149.349042 2.5361 BFGS: 358 16:54:21 -3149.723501 2.5287 BFGS: 359 16:54:22 -3150.096977 2.5214 BFGS: 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BFGS: 2092 17:11:36 -6003.472752 9.3030 BFGS: 2093 17:11:36 -6004.531759 9.1490 BFGS: 2094 17:11:37 -6005.578671 8.9920 BFGS: 2095 17:11:38 -6006.613942 8.8457 BFGS: 2096 17:11:38 -6007.633396 8.6805 BFGS: 2097 17:11:39 -6008.640953 8.5143 BFGS: 2098 17:11:39 -6009.635293 8.3480 BFGS: 2099 17:11:40 -6010.611421 8.1759 BFGS: 2100 17:11:41 -6011.574246 8.0019 BFGS: 2101 17:11:41 -6012.522003 7.8254 BFGS: 2102 17:11:42 -6013.454531 7.6457 BFGS: 2103 17:11:43 -6014.371264 7.4627 BFGS: 2104 17:11:43 -6015.271855 7.2765 BFGS: 2105 17:11:44 -6016.155894 7.0869 BFGS: 2106 17:11:44 -6017.023005 6.8939 BFGS: 2107 17:11:45 -6017.872811 6.6975 BFGS: 2108 17:11:46 -6018.704944 6.4978 BFGS: 2109 17:11:46 -6019.519046 6.2945 BFGS: 2110 17:11:47 -6020.314773 6.1373 BFGS: 2111 17:11:47 -6021.091794 6.1126 BFGS: 2112 17:11:48 -6021.849796 6.0924 BFGS: 2113 17:11:49 -6022.588481 6.0770 BFGS: 2114 17:11:49 -6023.307578 6.0663 BFGS: 2115 17:11:50 -6024.006836 6.0606 BFGS: 2116 17:11:51 -6024.686031 6.0597 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BFGS: 2492 17:15:48 -6325.203581 9.0659 BFGS: 2493 17:15:48 -6326.600133 9.0874 BFGS: 2494 17:15:49 -6328.000422 9.1089 BFGS: 2495 17:15:50 -6329.404460 9.1305 BFGS: 2496 17:15:50 -6330.812257 9.1521 BFGS: 2497 17:15:51 -6332.223823 9.1738 BFGS: 2498 17:15:51 -6333.639169 9.1955 BFGS: 2499 17:15:52 -6335.058306 9.2172 BFGS: 2500 17:15:53 -6336.481243 9.2390 BFGS: 2501 17:15:53 -6337.907991 9.2609 BFGS: 2502 17:15:54 -6339.338559 9.2828 BFGS: 2503 17:15:55 -6340.773366 9.3023 BFGS: 2504 17:15:55 -6342.217031 9.3314 BFGS: 2505 17:15:56 -6343.666437 9.3552 BFGS: 2506 17:15:57 -6345.118414 9.3822 BFGS: 2507 17:15:57 -6346.573547 9.4043 BFGS: 2508 17:15:58 -6348.032322 9.4268 BFGS: 2509 17:15:58 -6349.494559 9.4494 BFGS: 2510 17:15:59 -6350.960320 9.4719 BFGS: 2511 17:16:00 -6352.429662 9.4945 BFGS: 2512 17:16:00 -6353.902649 9.5171 BFGS: 2513 17:16:01 -6355.379338 9.5397 BFGS: 2514 17:16:02 -6356.859781 9.5623 BFGS: 2515 17:16:02 -6358.344022 9.5850 BFGS: 2516 17:16:03 -6359.832097 9.6077 BFGS: 2517 17:16:04 -6361.324040 9.6304 BFGS: 2518 17:16:04 -6362.819880 9.6532 BFGS: 2519 17:16:05 -6364.319643 9.6760 BFGS: 2520 17:16:05 -6365.823351 9.6988 BFGS: 2521 17:16:06 -6367.331025 9.7217 BFGS: 2522 17:16:07 -6368.842684 9.7446 BFGS: 2523 17:16:07 -6370.358345 9.7676 BFGS: 2524 17:16:08 -6371.878025 9.7906 BFGS: 2525 17:16:08 -6373.401738 9.8137 BFGS: 2526 17:16:09 -6374.929498 9.8368 BFGS: 2527 17:16:10 -6376.461320 9.8600 BFGS: 2528 17:16:10 -6377.997216 9.8832 BFGS: 2529 17:16:11 -6379.537200 9.9064 BFGS: 2530 17:16:12 -6381.081283 9.9298 BFGS: 2531 17:16:12 -6382.629478 9.9531 BFGS: 2532 17:16:13 -6384.181797 9.9765 BFGS: 2533 17:16:13 -6385.738251 10.0000 BFGS: 2534 17:16:14 -6387.298852 10.0235 BFGS: 2535 17:16:15 -6388.863612 10.0471 BFGS: 2536 17:16:15 -6390.432541 10.0707 BFGS: 2537 17:16:16 -6392.005652 10.0943 BFGS: 2538 17:16:16 -6393.582955 10.1181 BFGS: 2539 17:16:17 -6395.164462 10.1418 BFGS: 2540 17:16:18 -6396.751194 10.1731 BFGS: 2541 17:16:18 -6398.350544 10.2041 BFGS: 2542 17:16:19 -6399.954192 10.2294 BFGS: 2543 17:16:20 -6401.560869 10.2542 BFGS: 2544 17:16:20 -6403.171057 10.2789 BFGS: 2545 17:16:21 -6404.784949 10.3035 BFGS: 2546 17:16:22 -6406.402660 10.3281 BFGS: 2547 17:16:22 -6408.024275 10.3527 BFGS: 2548 17:16:23 -6409.649866 10.3772 BFGS: 2549 17:16:23 -6411.279493 10.4018 BFGS: 2550 17:16:24 -6412.913211 10.4264 BFGS: 2551 17:16:25 -6414.551068 10.4510 BFGS: 2552 17:16:25 -6416.193107 10.4757 BFGS: 2553 17:16:26 -6417.839368 10.5003 BFGS: 2554 17:16:27 -6419.490496 10.5266 BFGS: 2555 17:16:27 -6421.152704 10.5530 BFGS: 2556 17:16:28 -6422.816887 10.5783 BFGS: 2557 17:16:28 -6424.484370 10.6035 BFGS: 2558 17:16:29 -6426.155567 10.6285 BFGS: 2559 17:16:30 -6427.830721 10.6536 BFGS: 2560 17:16:30 -6429.509964 10.6786 BFGS: 2561 17:16:31 -6431.193387 10.7037 BFGS: 2562 17:16:32 -6432.881057 10.7289 BFGS: 2563 17:16:32 -6434.573029 10.7540 BFGS: 2564 17:16:33 -6436.269350 10.7792 BFGS: 2565 17:16:33 -6437.970057 10.8045 BFGS: 2566 17:16:34 -6439.675186 10.8298 BFGS: 2567 17:16:35 -6441.384767 10.8551 BFGS: 2568 17:16:35 -6443.098826 10.8804 BFGS: 2569 17:16:36 -6444.817388 10.9058 BFGS: 2570 17:16:37 -6446.540475 10.9313 BFGS: 2571 17:16:37 -6448.268108 10.9568 BFGS: 2572 17:16:38 -6450.000306 10.9823 BFGS: 2573 17:16:39 -6451.737087 11.0079 BFGS: 2574 17:16:39 -6453.478469 11.0335 BFGS: 2575 17:16:40 -6455.224467 11.0592 BFGS: 2576 17:16:40 -6456.975136 11.0899 BFGS: 2577 17:16:41 -6458.731105 11.1154 BFGS: 2578 17:16:42 -6460.491909 11.1411 BFGS: 2579 17:16:42 -6462.257407 11.1669 BFGS: 2580 17:16:43 -6464.027587 11.1928 BFGS: 2581 17:16:44 -6465.802451 11.2187 BFGS: 2582 17:16:44 -6467.582014 11.2447 BFGS: 2583 17:16:45 -6469.366291 11.2707 BFGS: 2584 17:16:45 -6471.155297 11.2968 BFGS: 2585 17:16:46 -6472.949049 11.3229 BFGS: 2586 17:16:47 -6474.747563 11.3491 BFGS: 2587 17:16:47 -6476.550852 11.3753 BFGS: 2588 17:16:48 -6478.358932 11.4015 BFGS: 2589 17:16:48 -6480.171815 11.4278 BFGS: 2590 17:16:49 -6481.989517 11.4542 BFGS: 2591 17:16:50 -6483.812050 11.4805 BFGS: 2592 17:16:50 -6485.639427 11.5069 BFGS: 2593 17:16:51 -6487.471662 11.5334 BFGS: 2594 17:16:52 -6489.308767 11.5599 BFGS: 2595 17:16:52 -6491.150755 11.5864 BFGS: 2596 17:16:53 -6492.997640 11.6130 BFGS: 2597 17:16:54 -6494.849433 11.6396 BFGS: 2598 17:16:54 -6496.706146 11.6662 BFGS: 2599 17:16:55 -6498.567793 11.6929 BFGS: 2600 17:16:55 -6500.434386 11.7196 BFGS: 2601 17:16:56 -6502.305937 11.7463 BFGS: 2602 17:16:57 -6504.182458 11.7731 BFGS: 2603 17:16:57 -6506.063961 11.7999 BFGS: 2604 17:16:58 -6507.950459 11.8268 BFGS: 2605 17:16:59 -6509.841963 11.8536 BFGS: 2606 17:16:59 -6511.738485 11.8805 BFGS: 2607 17:17:00 -6513.640037 11.9075 BFGS: 2608 17:17:01 -6515.546632 11.9344 BFGS: 2609 17:17:01 -6517.458279 11.9614 BFGS: 2610 17:17:02 -6519.374991 11.9884 BFGS: 2611 17:17:02 -6521.296780 12.0155 BFGS: 2612 17:17:03 -6523.223657 12.0425 BFGS: 2613 17:17:04 -6525.155633 12.0696 BFGS: 2614 17:17:04 -6527.092719 12.0967 BFGS: 2615 17:17:05 -6529.034927 12.1238 BFGS: 2616 17:17:06 -6530.982267 12.1510 BFGS: 2617 17:17:06 -6532.934749 12.1781 BFGS: 2618 17:17:07 -6534.892386 12.2053 BFGS: 2619 17:17:08 -6536.855186 12.2325 BFGS: 2620 17:17:08 -6538.823161 12.2597 BFGS: 2621 17:17:09 -6540.796321 12.2869 BFGS: 2622 17:17:10 -6542.774675 12.3142 BFGS: 2623 17:17:10 -6544.758233 12.3414 BFGS: 2624 17:17:11 -6546.747005 12.3686 BFGS: 2625 17:17:11 -6548.741051 12.4023 BFGS: 2626 17:17:12 -6550.740862 12.4298 BFGS: 2627 17:17:13 -6552.745570 12.4565 BFGS: 2628 17:17:13 -6554.756113 12.4836 BFGS: 2629 17:17:14 -6556.771959 12.5108 BFGS: 2630 17:17:15 -6558.793112 12.5380 BFGS: 2631 17:17:15 -6560.819539 12.5652 BFGS: 2632 17:17:16 -6562.852121 12.5975 BFGS: 2633 17:17:17 -6564.895034 12.6260 BFGS: 2634 17:17:17 -6566.940789 12.6536 BFGS: 2635 17:17:18 -6568.990980 12.6810 BFGS: 2636 17:17:19 -6571.046034 12.7082 BFGS: 2637 17:17:19 -6573.106166 12.7354 BFGS: 2638 17:17:20 -6575.171965 12.7676 BFGS: 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8.6820 BFGS: 3029 17:21:35 -7528.721886 8.6205 BFGS: 3030 17:21:36 -7529.972129 8.5608 BFGS: 3031 17:21:36 -7531.191557 8.5069 BFGS: 3032 17:21:37 -7532.381860 8.4555 BFGS: 3033 17:21:38 -7533.543551 8.4094 BFGS: 3034 17:21:38 -7534.680068 8.3660 BFGS: 3035 17:21:39 -7535.773284 8.3055 BFGS: 3036 17:21:40 -7536.855772 8.2712 BFGS: 3037 17:21:40 -7537.921829 8.2389 BFGS: 3038 17:21:41 -7538.974794 8.2095 BFGS: 3039 17:21:42 -7540.018106 8.1806 BFGS: 3040 17:21:42 -7541.053822 8.1531 BFGS: 3041 17:21:43 -7542.084246 8.1255 BFGS: 3042 17:21:44 -7543.110497 8.0985 BFGS: 3043 17:21:44 -7544.134918 8.0709 BFGS: 3044 17:21:45 -7545.136777 8.0434 BFGS: 3045 17:21:46 -7546.141276 8.0301 BFGS: 3046 17:21:46 -7547.153025 8.0184 BFGS: 3047 17:21:47 -7548.138642 8.0042 BFGS: 3048 17:21:48 -7549.140293 7.9898 BFGS: 3049 17:21:48 -7550.149649 7.9739 BFGS: 3050 17:21:49 -7551.163568 7.9575 BFGS: 3051 17:21:50 -7552.179628 7.9405 BFGS: 3052 17:21:50 -7553.196786 7.9231 BFGS: 3053 17:21:51 -7554.214331 7.9051 BFGS: 3054 17:21:52 -7555.232546 7.8904 BFGS: 3055 17:21:52 -7556.234742 7.8697 BFGS: 3056 17:21:53 -7557.247966 7.8504 BFGS: 3057 17:21:54 -7558.263833 7.8302 BFGS: 3058 17:21:54 -7559.281745 7.8097 BFGS: 3059 17:21:55 -7560.299726 7.7887 BFGS: 3060 17:21:56 -7561.318390 7.7672 BFGS: 3061 17:21:56 -7562.338364 7.7459 BFGS: 3062 17:21:57 -7563.354276 7.7232 BFGS: 3063 17:21:58 -7564.372403 7.7009 BFGS: 3064 17:21:59 -7565.387974 7.6775 BFGS: 3065 17:21:59 -7566.405794 7.6538 BFGS: 3066 17:22:00 -7567.421962 7.6294 BFGS: 3067 17:22:01 -7568.439969 7.6045 BFGS: 3068 17:22:01 -7569.456690 7.5791 BFGS: 3069 17:22:02 -7570.474797 7.5530 BFGS: 3070 17:22:03 -7571.491854 7.5266 BFGS: 3071 17:22:03 -7572.509906 7.4994 BFGS: 3072 17:22:04 -7573.528351 7.4756 BFGS: 3073 17:22:05 -7574.518754 7.4469 BFGS: 3074 17:22:05 -7575.515230 7.4214 BFGS: 3075 17:22:06 -7576.525659 7.3906 BFGS: 3076 17:22:07 -7577.543480 7.3606 BFGS: 3077 17:22:07 -7578.562578 7.3301 BFGS: 3078 17:22:08 -7579.581705 7.2998 BFGS: 3079 17:22:09 -7580.600308 7.2686 BFGS: 3080 17:22:09 -7581.618721 7.2375 BFGS: 3081 17:22:10 -7582.636783 7.2056 BFGS: 3082 17:22:11 -7583.654773 7.1737 BFGS: 3083 17:22:11 -7584.672469 7.1410 BFGS: 3084 17:22:12 -7585.690256 7.1085 BFGS: 3085 17:22:13 -7586.707776 7.0753 BFGS: 3086 17:22:14 -7587.725661 7.0421 BFGS: 3087 17:22:14 -7588.744089 7.0095 BFGS: 3088 17:22:15 -7589.717748 6.9824 BFGS: 3089 17:22:16 -7590.752711 6.9449 BFGS: 3090 17:22:16 -7591.773962 6.9064 BFGS: 3091 17:22:17 -7592.805560 6.8771 BFGS: 3092 17:22:18 -7593.824019 6.8398 BFGS: 3093 17:22:18 -7594.857398 6.8092 BFGS: 3094 17:22:19 -7595.881352 6.8020 BFGS: 3095 17:22:20 -7596.918835 6.7917 BFGS: 3096 17:22:20 -7597.948658 6.7831 BFGS: 3097 17:22:21 -7598.992757 6.7714 BFGS: 3098 17:22:22 -7600.030005 6.7614 BFGS: 3099 17:22:22 -7601.085092 6.7478 BFGS: 3100 17:22:23 -7602.112183 6.7361 BFGS: 3101 17:22:24 -7603.200763 6.7202 BFGS: 3102 17:22:24 -7604.247806 6.7074 BFGS: 3103 17:22:25 -7605.424501 6.6952 BFGS: 3104 17:22:26 -7606.519778 6.6745 BFGS: 3105 17:22:26 -7607.604531 6.6377 BFGS: 3106 17:22:27 -7608.694986 6.6069 BFGS: 3107 17:22:28 -7609.807575 6.5650 BFGS: 3108 17:22:28 -7610.946672 6.5279 BFGS: 3109 17:22:29 -7612.111624 6.4768 BFGS: 3110 17:22:30 -7613.343064 6.4330 BFGS: 3111 17:22:30 -7614.588058 6.3646 BFGS: 3112 17:22:31 -7616.105673 6.3171 BFGS: 3113 17:22:32 -7617.583577 6.2262 BFGS: 3114 17:22:33 -7619.584429 6.1227 BFGS: 3115 17:22:33 -7622.379415 6.0484 BFGS: 3116 17:22:34 -7635.899271 5.6561 BFGS: 3117 17:22:35 -7647.970079 5.2860 BFGS: 3118 17:22:35 -7660.449503 4.9154 BFGS: 3119 17:22:36 -7667.040660 4.6024 BFGS: 3120 17:22:37 -7672.044447 4.2799 BFGS: 3121 17:22:37 -7677.878217 3.8434 BFGS: 3122 17:22:38 -7682.398899 3.6136 BFGS: 3123 17:22:39 -7689.393376 3.2927 BFGS: 3124 17:22:39 -7692.684179 3.5102 BFGS: 3125 17:22:40 -7701.103254 4.5375 BFGS: 3126 17:22:41 -7702.960177 4.7848 BFGS: 3127 17:22:41 -7705.610789 5.0381 BFGS: 3128 17:22:42 -7708.535588 5.3595 BFGS: 3129 17:22:43 -7711.862264 6.0499 BFGS: 3130 17:22:43 -7713.339007 6.0888 BFGS: 3131 17:22:44 -7714.173311 6.1863 BFGS: 3132 17:22:45 -7714.570445 6.0152 BFGS: 3133 17:22:45 -7715.398616 5.7051 BFGS: 3134 17:22:46 -7716.221104 5.4478 BFGS: 3135 17:22:47 -7716.919368 5.2474 BFGS: 3136 17:22:47 -7717.504808 5.0919 BFGS: 3137 17:22:48 -7717.990873 4.9754 BFGS: 3138 17:22:49 -7718.385742 4.8633 BFGS: 3139 17:22:49 -7718.727790 4.7568 BFGS: 3140 17:22:50 -7719.053923 4.6655 BFGS: 3141 17:22:51 -7719.398268 4.5789 BFGS: 3142 17:22:52 -7719.774802 4.4991 BFGS: 3143 17:22:52 -7720.188075 4.4226 BFGS: 3144 17:22:53 -7720.636010 4.3495 BFGS: 3145 17:22:54 -7721.115314 4.2787 BFGS: 3146 17:22:54 -7721.622057 4.2099 BFGS: 3147 17:22:55 -7722.152727 4.1427 BFGS: 3148 17:22:56 -7722.704122 4.0770 BFGS: 3149 17:22:56 -7723.273473 4.0126 BFGS: 3150 17:22:57 -7723.858325 3.9492 BFGS: 3151 17:22:58 -7724.456514 3.8869 BFGS: 3152 17:22:58 -7725.066089 3.8387 BFGS: 3153 17:22:59 -7725.685284 3.8567 BFGS: 3154 17:23:00 -7726.312474 3.8670 BFGS: 3155 17:23:00 -7726.946153 3.8705 BFGS: 3156 17:23:01 -7727.584918 3.8678 BFGS: 3157 17:23:02 -7728.227452 3.8593 BFGS: 3158 17:23:02 -7728.872516 3.8456 BFGS: 3159 17:23:03 -7729.520071 3.8291 BFGS: 3160 17:23:04 -7730.164281 3.8026 BFGS: 3161 17:23:04 -7730.810319 3.7798 BFGS: 3162 17:23:05 -7731.453590 3.7488 BFGS: 3163 17:23:06 -7732.095029 3.7167 BFGS: 3164 17:23:07 -7732.732870 3.6804 BFGS: 3165 17:23:07 -7733.366805 3.6418 BFGS: 3166 17:23:08 -7733.995852 3.6003 BFGS: 3167 17:23:09 -7734.619456 3.5567 BFGS: 3168 17:23:09 -7735.236925 3.5109 BFGS: 3169 17:23:10 -7735.847716 3.4632 BFGS: 3170 17:23:11 -7736.451288 3.4137 BFGS: 3171 17:23:11 -7737.047170 3.3626 BFGS: 3172 17:23:12 -7737.634926 3.3102 BFGS: 3173 17:23:13 -7738.214165 3.2564 BFGS: 3174 17:23:13 -7738.784535 3.2015 BFGS: 3175 17:23:14 -7739.345720 3.1456 BFGS: 3176 17:23:15 -7739.897438 3.0887 BFGS: 3177 17:23:15 -7740.439439 3.0310 BFGS: 3178 17:23:16 -7740.971501 2.9726 BFGS: 3179 17:23:17 -7741.493428 2.9135 BFGS: 3180 17:23:17 -7742.005048 2.8539 BFGS: 3181 17:23:18 -7742.506212 2.7937 BFGS: 3182 17:23:19 -7742.996791 2.7331 BFGS: 3183 17:23:19 -7743.476674 2.6721 BFGS: 3184 17:23:20 -7743.945765 2.6108 BFGS: 3185 17:23:21 -7744.403986 2.5492 BFGS: 3186 17:23:22 -7744.851269 2.4874 BFGS: 3187 17:23:22 -7745.287907 2.4253 BFGS: 3188 17:23:23 -7745.713359 2.3642 BFGS: 3189 17:23:24 -7746.127612 2.3022 BFGS: 3190 17:23:24 -7746.530906 2.2405 BFGS: 3191 17:23:25 -7746.923163 2.1786 BFGS: 3192 17:23:26 -7747.304433 2.1167 BFGS: 3193 17:23:26 -7747.674681 2.0546 BFGS: 3194 17:23:27 -7748.033913 1.9926 BFGS: 3195 17:23:28 -7748.382123 1.9305 BFGS: 3196 17:23:28 -7748.719317 1.8684 BFGS: 3197 17:23:29 -7749.045502 1.8063 BFGS: 3198 17:23:30 -7749.360694 1.7443 BFGS: 3199 17:23:30 -7749.664910 1.6823 BFGS: 3200 17:23:31 -7749.958542 1.6211 BFGS: 3201 17:23:32 -7750.240394 1.5586 BFGS: 3202 17:23:32 -7750.512202 1.4992 BFGS: 3203 17:23:33 -7750.773089 1.4375 BFGS: 3204 17:23:34 -7751.023381 1.3770 BFGS: 3205 17:23:34 -7751.262896 1.3160 BFGS: 3206 17:23:35 -7751.491748 1.2554 BFGS: 3207 17:23:36 -7751.709912 1.1947 BFGS: 3208 17:23:36 -7751.917448 1.1343 BFGS: 3209 17:23:37 -7752.114375 1.0740 BFGS: 3210 17:23:38 -7752.300739 1.0139 BFGS: 3211 17:23:38 -7752.476575 0.9539 BFGS: 3212 17:23:39 -7752.641927 0.8942 BFGS: 3213 17:23:40 -7752.797201 0.8346 BFGS: 3214 17:23:41 -7752.942199 0.7764 BFGS: 3215 17:23:41 -7753.076605 0.7168 BFGS: 3216 17:23:42 -7753.200776 0.6585 BFGS: 3217 17:23:43 -7753.314680 0.6000 BFGS: 3218 17:23:43 -7753.418408 0.5420 BFGS: 3219 17:23:44 -7753.511989 0.4842 BFGS: 3220 17:23:45 -7753.595486 0.4268 BFGS: 3221 17:23:45 -7753.668946 0.3697 BFGS: 3222 17:23:46 -7753.732428 0.3130 BFGS: 3223 17:23:47 -7753.785988 0.2568 BFGS: 3224 17:23:47 -7753.829690 0.2010 BFGS: 3225 17:23:48 -7753.863601 0.1459 BFGS: 3226 17:23:49 -7753.887796 0.0978 BFGS: 3227 17:23:49 -7753.902367 0.0517 BFGS: 3228 17:23:50 -7753.907444 0.0130 BFGS: 3229 17:23:51 -7753.907470 0.0134 BFGS: 3230 17:23:51 -7753.907499 0.0111 BFGS: 3231 17:23:52 -7753.907528 0.0053 BFGS: 3232 17:23:53 -7753.907537 0.0012 BFGS: 3233 17:23:53 -7753.907538 0.0006 BFGS: 3234 17:23:54 -7753.907539 0.0002 BFGS: 3235 17:23:55 -7753.907539 0.0001 BFGS: 3236 17:23:55 -7753.907539 0.0000 BFGS: 3237 17:23:56 -7753.907539 0.0000 BFGS: 3238 17:23:57 -7753.907539 0.0000 BFGS: 3239 17:23:58 -7753.907539 0.0000 BFGS: 3240 17:23:58 -7753.907539 0.0000 BFGS: 3241 17:23:59 -7753.907539 0.0000 BFGS: 3242 17:24:00 -7753.907539 0.0000 Minimization converged after 3242 steps. Maximum force component: 5.668225103199437e-09 eV/Angstrom Maximum stress component: 7.236345625553972e-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', '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', '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 = [[0.92869654 0.92869654 0.92869654] [0.07130346 0.57130346 0.42869654] [0.57130346 0.42869654 0.07130346] ... [0.33389089 0.33389089 0.44524191] [0.33389089 0.94524191 0.83389089] [0.94524191 0.33389089 0.83389089]] cellpar = Cell([[13.859420936094311, -1.4530440460072878e-31, 1.2550213387452494e-33], [-1.2579260979799427e-32, 13.859420936094311, 5.321146678921569e-18], [-5.462016098705015e-32, 5.32114667892173e-18, 13.859420936094311]]) forces = [[-2.54855543e-10 -2.54855543e-10 -2.54855543e-10] [ 2.54855543e-10 2.54855543e-10 -2.54855543e-10] [ 2.54855543e-10 -2.54855543e-10 2.54855543e-10] ... [-5.66608055e-10 -5.66608055e-10 -6.27554909e-10] [-5.66608055e-10 -6.27554909e-10 -5.66608055e-10] [-6.27554909e-10 -5.66608055e-10 -5.66608055e-10]] stress = [-7.23634563e-11 -7.23634563e-11 -7.23634563e-11 -1.13971972e-28 -2.19032717e-32 7.73093716e-49] energy per atom = -19.004675339518023 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0