element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC72_8_4a10b_6b Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.4908', '1.4535879', '0.85881916', '74.5131', '0.24616373', '0.28247793', '0.76543584', '0.69548932', '0.12025346', '0.74263471', '0.87659597', '0.28371303', '0.56039698', '0.62039546', '0.28702385', '0.18159256', '0.11548908', '0.51253531', '0.44394395', '0.62094608', '0.71536991', '0.65735817', '0.66553901', '0.8008207', '0.3120094', '0.16693981', '0.23371115', '0.68927164', '0.16138536', '0.77730289', '0.49671207', '0.77487926', '0.99715436', '0.74402029', '0.24996152', '0.0074115074', '0.82343831', '0.12956118', '0.48985132', '0.34851968', '0.66080169', '0.19405024', '0.35060109', '0.75463974', '0.10727636', '0.80605312', '0.102853', '0.66941363', '0.40261412', '0.60267515', '0.314305', '0.64676481', '0.7570245', '0.89628234', '0.19956881', '0.10065051', '0.32910572', '0.1007455', '0.10064773', '0.69174323'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.75383627 0. 0.71752207] [0.23456416 0. 0.30451068] [0.87974654 0. 0.25736529] [0.12340403 0. 0.71628697] [0.43960302 0.62039546 0.71297615] [0.81840744 0.11548908 0.48746469] [0.55605605 0.62094608 0.28463009] [0.34264183 0.66553901 0.1991793 ] [0.6879906 0.16693981 0.76628885] [0.31072836 0.16138536 0.22269711] [0.50328793 0.77487926 0.00284564] [0.25597971 0.24996152 0.99258849] [0.17656169 0.12956118 0.51014868] [0.65148032 0.66080169 0.80594976] [0.64939891 0.75463974 0.89272364] [0.19394688 0.102853 0.33058637] [0.59738588 0.60267515 0.685695 ] [0.35323519 0.7570245 0.10371766] [0.80043119 0.10065051 0.67089428] [0.8992545 0.10064773 0.30825677]] spacegroup = 8 cell = [[10.4908, 0, 0], [0, 15.2493, 0], [2.405752492906, 0, 8.6825715679674]] ========================================= Step Time Energy fmax BFGS: 0 17:24:52 -468.239532 2.2657 BFGS: 1 17:24:53 -468.228059 2.2810 BFGS: 2 17:24:53 -468.438315 1.2289 BFGS: 3 17:24:53 -468.574489 2.5299 BFGS: 4 17:24:53 -468.637977 0.9912 BFGS: 5 17:24:53 -468.663350 0.7353 BFGS: 6 17:24:53 -468.696558 0.4203 BFGS: 7 17:24:53 -468.713170 0.3404 BFGS: 8 17:24:53 -468.720674 0.1872 BFGS: 9 17:24:53 -468.748048 0.2154 BFGS: 10 17:24:53 -468.767309 0.3040 BFGS: 11 17:24:54 -468.789304 0.2840 BFGS: 12 17:24:54 -468.815023 0.2593 BFGS: 13 17:24:54 -468.844008 0.2971 BFGS: 14 17:24:54 -468.874961 0.3140 BFGS: 15 17:24:54 -468.907312 0.3081 BFGS: 16 17:24:54 -468.935614 0.3180 BFGS: 17 17:24:54 -468.965485 0.3296 BFGS: 18 17:24:54 -468.993418 0.3260 BFGS: 19 17:24:54 -469.020570 0.3479 BFGS: 20 17:24:55 -469.046079 0.3718 BFGS: 21 17:24:55 -469.072244 0.4099 BFGS: 22 17:24:55 -469.097831 0.4383 BFGS: 23 17:24:55 -469.123095 0.3972 BFGS: 24 17:24:55 -469.145666 0.3198 BFGS: 25 17:24:55 -469.174834 0.3158 BFGS: 26 17:24:55 -469.209059 0.3106 BFGS: 27 17:24:55 -469.241957 0.3185 BFGS: 28 17:24:56 -469.274538 0.3062 BFGS: 29 17:24:56 -469.307696 0.2958 BFGS: 30 17:24:56 -469.339202 0.2855 BFGS: 31 17:24:56 -469.369996 0.3094 BFGS: 32 17:24:56 -469.400765 0.3183 BFGS: 33 17:24:57 -469.434053 0.2782 BFGS: 34 17:24:57 -469.466952 0.2911 BFGS: 35 17:24:57 -469.502903 0.2985 BFGS: 36 17:24:57 -469.533855 0.3094 BFGS: 37 17:24:57 -469.568950 0.3310 BFGS: 38 17:24:57 -469.595803 0.3452 BFGS: 39 17:24:58 -469.625762 0.3654 BFGS: 40 17:24:58 -469.652354 0.3814 BFGS: 41 17:24:58 -469.678233 0.3954 BFGS: 42 17:24:58 -469.704426 0.4085 BFGS: 43 17:24:58 -469.728708 0.4172 BFGS: 44 17:24:59 -469.753559 0.4226 BFGS: 45 17:24:59 -469.778162 0.4255 BFGS: 46 17:24:59 -469.800986 0.4266 BFGS: 47 17:24:59 -469.824034 0.4239 BFGS: 48 17:24:59 -469.845307 0.4208 BFGS: 49 17:24:59 -469.866215 0.4193 BFGS: 50 17:24:59 -469.887924 0.4747 BFGS: 51 17:24:59 -469.910106 0.4799 BFGS: 52 17:24:59 -469.931808 0.4315 BFGS: 53 17:25:00 -469.952831 0.4298 BFGS: 54 17:25:00 -469.971429 0.4226 BFGS: 55 17:25:00 -469.991411 0.4642 BFGS: 56 17:25:00 -470.013276 0.4257 BFGS: 57 17:25:00 -470.032248 0.3243 BFGS: 58 17:25:00 -470.052040 0.3947 BFGS: 59 17:25:00 -470.069304 0.2493 BFGS: 60 17:25:00 -470.086174 0.2520 BFGS: 61 17:25:00 -470.102331 0.2465 BFGS: 62 17:25:00 -470.118701 0.2255 BFGS: 63 17:25:00 -470.133802 0.1942 BFGS: 64 17:25:01 -470.146336 0.1690 BFGS: 65 17:25:01 -470.159667 0.1739 BFGS: 66 17:25:01 -470.170505 0.1858 BFGS: 67 17:25:01 -470.182114 0.1980 BFGS: 68 17:25:01 -470.193114 0.2063 BFGS: 69 17:25:01 -470.204451 0.2115 BFGS: 70 17:25:01 -470.215335 0.2244 BFGS: 71 17:25:01 -470.226730 0.2334 BFGS: 72 17:25:01 -470.237912 0.2386 BFGS: 73 17:25:01 -470.248600 0.2442 BFGS: 74 17:25:01 -470.258740 0.4484 BFGS: 75 17:25:02 -470.272681 0.6126 BFGS: 76 17:25:02 -470.293246 0.2516 BFGS: 77 17:25:02 -470.310100 0.1893 BFGS: 78 17:25:02 -470.327929 0.2086 BFGS: 79 17:25:02 -470.336591 0.1561 BFGS: 80 17:25:02 -470.347560 0.1202 BFGS: 81 17:25:02 -470.351593 0.1133 BFGS: 82 17:25:03 -470.355329 0.0892 BFGS: 83 17:25:03 -470.359346 0.1351 BFGS: 84 17:25:03 -470.364246 0.1715 BFGS: 85 17:25:03 -470.368426 0.1059 BFGS: 86 17:25:03 -470.371214 0.0882 BFGS: 87 17:25:03 -470.373371 0.0927 BFGS: 88 17:25:03 -470.375515 0.0868 BFGS: 89 17:25:04 -470.377785 0.1313 BFGS: 90 17:25:04 -470.379719 0.0897 BFGS: 91 17:25:04 -470.381011 0.0577 BFGS: 92 17:25:04 -470.381976 0.0697 BFGS: 93 17:25:04 -470.384221 0.0983 BFGS: 94 17:25:04 -470.385762 0.1439 BFGS: 95 17:25:04 -470.388547 0.0863 BFGS: 96 17:25:04 -470.390178 0.0566 BFGS: 97 17:25:05 -470.392937 0.0567 BFGS: 98 17:25:05 -470.394824 0.0885 BFGS: 99 17:25:05 -470.396639 0.0733 BFGS: 100 17:25:05 -470.398245 0.0630 BFGS: 101 17:25:05 -470.399819 0.0880 BFGS: 102 17:25:05 -470.402052 0.0721 BFGS: 103 17:25:05 -470.407273 0.0703 BFGS: 104 17:25:05 -470.410911 0.0709 BFGS: 105 17:25:06 -470.414657 0.0707 BFGS: 106 17:25:06 -470.417927 0.0708 BFGS: 107 17:25:06 -470.420986 0.0710 BFGS: 108 17:25:06 -470.423855 0.0727 BFGS: 109 17:25:06 -470.426521 0.0762 BFGS: 110 17:25:06 -470.428917 0.0762 BFGS: 111 17:25:06 -470.430515 0.0818 BFGS: 112 17:25:06 -470.432867 0.0819 BFGS: 113 17:25:06 -470.436766 0.0953 BFGS: 114 17:25:06 -470.440191 0.0882 BFGS: 115 17:25:07 -470.443382 0.0739 BFGS: 116 17:25:07 -470.446135 0.0696 BFGS: 117 17:25:07 -470.448410 0.0643 BFGS: 118 17:25:07 -470.450294 0.0635 BFGS: 119 17:25:07 -470.451956 0.0709 BFGS: 120 17:25:07 -470.453409 0.0696 BFGS: 121 17:25:07 -470.454622 0.0578 BFGS: 122 17:25:07 -470.456030 0.0796 BFGS: 123 17:25:07 -470.456741 0.0735 BFGS: 124 17:25:07 -470.457789 0.0628 BFGS: 125 17:25:08 -470.459485 0.0505 BFGS: 126 17:25:08 -470.460728 0.0466 BFGS: 127 17:25:08 -470.461887 0.0382 BFGS: 128 17:25:08 -470.462851 0.0383 BFGS: 129 17:25:08 -470.463661 0.0325 BFGS: 130 17:25:08 -470.464151 0.0336 BFGS: 131 17:25:08 -470.464491 0.0302 BFGS: 132 17:25:08 -470.464863 0.0294 BFGS: 133 17:25:08 -470.465421 0.0339 BFGS: 134 17:25:09 -470.466224 0.0365 BFGS: 135 17:25:09 -470.467207 0.0331 BFGS: 136 17:25:09 -470.468148 0.0287 BFGS: 137 17:25:09 -470.468854 0.0328 BFGS: 138 17:25:09 -470.469378 0.0342 BFGS: 139 17:25:09 -470.470726 0.0414 BFGS: 140 17:25:09 -470.470348 0.0375 BFGS: 141 17:25:10 -470.470789 0.0304 BFGS: 142 17:25:10 -470.471306 0.0235 BFGS: 143 17:25:10 -470.471741 0.0180 BFGS: 144 17:25:10 -470.472114 0.0172 BFGS: 145 17:25:10 -470.472373 0.0194 BFGS: 146 17:25:10 -470.472496 0.0163 BFGS: 147 17:25:11 -470.472527 0.0185 BFGS: 148 17:25:11 -470.472556 0.0188 BFGS: 149 17:25:11 -470.472628 0.0172 BFGS: 150 17:25:11 -470.472767 0.0217 BFGS: 151 17:25:11 -470.472941 0.0169 BFGS: 152 17:25:11 -470.473102 0.0126 BFGS: 153 17:25:11 -470.473209 0.0099 BFGS: 154 17:25:12 -470.473240 0.0096 BFGS: 155 17:25:12 -470.473213 0.0096 BFGS: 156 17:25:12 -470.473169 0.0088 BFGS: 157 17:25:12 -470.473132 0.0092 BFGS: 158 17:25:12 -470.473115 0.0089 BFGS: 159 17:25:12 -470.473129 0.0096 BFGS: 160 17:25:12 -470.473171 0.0166 BFGS: 161 17:25:13 -470.473228 0.0186 BFGS: 162 17:25:13 -470.473340 0.0720 BFGS: 163 17:25:13 -470.471873 0.1258 BFGS: 164 17:25:13 -470.473569 0.0665 BFGS: 165 17:25:13 -470.473665 0.0659 BFGS: 166 17:25:13 -470.474161 0.0657 BFGS: 167 17:25:14 -470.474391 0.0648 BFGS: 168 17:25:14 -470.474773 0.0637 BFGS: 169 17:25:14 -470.475141 0.0575 BFGS: 170 17:25:14 -470.475623 0.0459 BFGS: 171 17:25:14 -470.476033 0.0385 BFGS: 172 17:25:14 -470.476327 0.0378 BFGS: 173 17:25:15 -470.476481 0.0385 BFGS: 174 17:25:15 -470.476561 0.0370 BFGS: 175 17:25:15 -470.476618 0.0348 BFGS: 176 17:25:15 -470.476681 0.0339 BFGS: 177 17:25:15 -470.476747 0.0312 BFGS: 178 17:25:15 -470.476814 0.0277 BFGS: 179 17:25:15 -470.476872 0.0239 BFGS: 180 17:25:16 -470.476914 0.0208 BFGS: 181 17:25:16 -470.476943 0.0182 BFGS: 182 17:25:16 -470.476977 0.0190 BFGS: 183 17:25:16 -470.477034 0.0200 BFGS: 184 17:25:16 -470.477122 0.0165 BFGS: 185 17:25:17 -470.477212 0.0108 BFGS: 186 17:25:17 -470.477278 0.0070 BFGS: 187 17:25:17 -470.477320 0.0065 BFGS: 188 17:25:18 -470.477343 0.0063 BFGS: 189 17:25:18 -470.477350 0.0054 BFGS: 190 17:25:18 -470.477349 0.0057 BFGS: 191 17:25:18 -470.477347 0.0061 BFGS: 192 17:25:19 -470.477352 0.0062 BFGS: 193 17:25:19 -470.477363 0.0057 BFGS: 194 17:25:19 -470.477377 0.0047 BFGS: 195 17:25:20 -470.477387 0.0034 BFGS: 196 17:25:20 -470.477389 0.0030 BFGS: 197 17:25:20 -470.477383 0.0031 BFGS: 198 17:25:21 -470.477376 0.0031 BFGS: 199 17:25:21 -470.477368 0.0032 BFGS: 200 17:25:21 -470.477360 0.0034 BFGS: 201 17:25:22 -470.477353 0.0044 BFGS: 202 17:25:22 -470.477354 0.0047 BFGS: 203 17:25:23 -470.477366 0.0047 BFGS: 204 17:25:23 -470.477389 0.0056 BFGS: 205 17:25:23 -470.477419 0.0073 BFGS: 206 17:25:24 -470.477449 0.0061 BFGS: 207 17:25:24 -470.477465 0.0055 BFGS: 208 17:25:24 -470.477467 0.0054 BFGS: 209 17:25:25 -470.477461 0.0060 BFGS: 210 17:25:25 -470.477456 0.0061 BFGS: 211 17:25:26 -470.477454 0.0058 BFGS: 212 17:25:26 -470.477456 0.0061 BFGS: 213 17:25:26 -470.477458 0.0062 BFGS: 214 17:25:27 -470.477455 0.0061 BFGS: 215 17:25:27 -470.477447 0.0057 BFGS: 216 17:25:27 -470.477435 0.0053 BFGS: 217 17:25:28 -470.477427 0.0051 BFGS: 218 17:25:28 -470.477428 0.0051 BFGS: 219 17:25:28 -470.477434 0.0053 BFGS: 220 17:25:29 -470.477442 0.0055 BFGS: 221 17:25:29 -470.477449 0.0057 BFGS: 222 17:25:29 -470.477452 0.0058 BFGS: 223 17:25:30 -470.477453 0.0058 BFGS: 224 17:25:30 -470.477450 0.0057 BFGS: 225 17:25:31 -470.477446 0.0056 BFGS: 226 17:25:32 -470.477444 0.0055 BFGS: 227 17:25:32 -470.477444 0.0054 BFGS: 228 17:25:33 -470.477446 0.0054 BFGS: 229 17:25:33 -470.477449 0.0055 BFGS: 230 17:25:33 -470.477452 0.0055 BFGS: 231 17:25:34 -470.477453 0.0055 BFGS: 232 17:25:34 -470.477454 0.0056 BFGS: 233 17:25:34 -470.477454 0.0056 BFGS: 234 17:25:34 -470.477453 0.0056 BFGS: 235 17:25:34 -470.477452 0.0056 BFGS: 236 17:25:34 -470.477451 0.0056 BFGS: 237 17:25:35 -470.477451 0.0056 BFGS: 238 17:25:35 -470.477451 0.0056 BFGS: 239 17:25:35 -470.477452 0.0055 BFGS: 240 17:25:36 -470.477452 0.0055 BFGS: 241 17:25:36 -470.477453 0.0055 BFGS: 242 17:25:37 -470.477453 0.0055 BFGS: 243 17:25:37 -470.477454 0.0055 BFGS: 244 17:25:37 -470.477454 0.0055 BFGS: 245 17:25:38 -470.477454 0.0056 BFGS: 246 17:25:38 -470.477453 0.0056 BFGS: 247 17:25:38 -470.477453 0.0056 BFGS: 248 17:25:39 -470.477453 0.0056 BFGS: 249 17:25:39 -470.477453 0.0056 BFGS: 250 17:25:39 -470.477453 0.0057 BFGS: 251 17:25:40 -470.477453 0.0057 BFGS: 252 17:25:40 -470.477454 0.0057 BFGS: 253 17:25:40 -470.477456 0.0056 BFGS: 254 17:25:41 -470.477462 0.0062 BFGS: 255 17:25:41 -470.477474 0.0072 BFGS: 256 17:25:42 -470.477490 0.0057 BFGS: 257 17:25:42 -470.477503 0.0023 BFGS: 258 17:25:42 -470.477508 0.0009 BFGS: 259 17:25:43 -470.477509 0.0006 BFGS: 260 17:25:43 -470.477510 0.0005 BFGS: 261 17:25:43 -470.477512 0.0003 BFGS: 262 17:25:44 -470.477513 0.0001 BFGS: 263 17:25:44 -470.477513 0.0000 BFGS: 264 17:25:45 -470.477513 0.0000 BFGS: 265 17:25:45 -470.477513 0.0000 BFGS: 266 17:25:45 -470.477513 0.0000 BFGS: 267 17:25:46 -470.477513 0.0000 BFGS: 268 17:25:46 -470.477513 0.0000 BFGS: 269 17:25:47 -470.477513 0.0000 BFGS: 270 17:25:47 -470.477513 0.0000 BFGS: 271 17:25:47 -470.477513 0.0000 BFGS: 272 17:25:48 -470.477513 0.0000 BFGS: 273 17:25:48 -470.477513 0.0000 BFGS: 274 17:25:49 -470.477513 0.0000 BFGS: 275 17:25:49 -470.477513 0.0000 BFGS: 276 17:25:50 -470.477513 0.0000 BFGS: 277 17:25:50 -470.477513 0.0000 BFGS: 278 17:25:51 -470.477513 0.0000 BFGS: 279 17:25:51 -470.477513 0.0000 BFGS: 280 17:25:52 -470.477513 0.0000 BFGS: 281 17:25:52 -470.477513 0.0000 BFGS: 282 17:25:52 -470.477513 0.0000 BFGS: 283 17:25:53 -470.477513 0.0000 BFGS: 284 17:25:53 -470.477513 0.0000 BFGS: 285 17:25:54 -470.477513 0.0000 BFGS: 286 17:25:55 -470.477513 0.0000 BFGS: 287 17:25:55 -470.477513 0.0000 BFGS: 288 17:25:55 -470.477513 0.0000 BFGS: 289 17:25:56 -470.477513 0.0000 BFGS: 290 17:25:56 -470.477513 0.0000 BFGS: 291 17:25:56 -470.477513 0.0000 BFGS: 292 17:25:57 -470.477513 0.0000 BFGS: 293 17:25:57 -470.477513 0.0000 BFGS: 294 17:25:58 -470.477513 0.0000 BFGS: 295 17:25:58 -470.477513 0.0000 BFGS: 296 17:25:59 -470.477513 0.0000 BFGS: 297 17:25:59 -470.477513 0.0000 BFGS: 298 17:25:59 -470.477513 0.0000 BFGS: 299 17:26:00 -470.477513 0.0000 BFGS: 300 17:26:00 -470.477513 0.0000 BFGS: 301 17:26:00 -470.477513 0.0000 BFGS: 302 17:26:01 -470.477513 0.0000 BFGS: 303 17:26:01 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17:34:21 -470.477513 0.0000 BFGS: 1627 17:34:22 -470.477513 0.0000 BFGS: 1628 17:34:22 -470.477513 0.0000 BFGS: 1629 17:34:22 -470.477513 0.0000 BFGS: 1630 17:34:23 -470.477513 0.0000 BFGS: 1631 17:34:23 -470.477513 0.0000 BFGS: 1632 17:34:23 -470.477513 0.0000 BFGS: 1633 17:34:23 -470.477513 0.0000 BFGS: 1634 17:34:24 -470.477513 0.0000 BFGS: 1635 17:34:24 -470.477513 0.0000 BFGS: 1636 17:34:24 -470.477513 0.0000 BFGS: 1637 17:34:25 -470.477513 0.0000 BFGS: 1638 17:34:25 -470.477513 0.0000 BFGS: 1639 17:34:26 -470.477513 0.0000 BFGS: 1640 17:34:26 -470.477513 0.0000 BFGS: 1641 17:34:26 -470.477513 0.0000 BFGS: 1642 17:34:27 -470.477513 0.0000 BFGS: 1643 17:34:27 -470.477513 0.0000 BFGS: 1644 17:34:27 -470.477513 0.0000 BFGS: 1645 17:34:27 -470.477513 0.0000 BFGS: 1646 17:34:28 -470.477513 0.0000 BFGS: 1647 17:34:28 -470.477513 0.0000 BFGS: 1648 17:34:28 -470.477513 0.0000 BFGS: 1649 17:34:29 -470.477513 0.0000 BFGS: 1650 17:34:29 -470.477513 0.0000 BFGS: 1651 17:34:29 -470.477513 0.0000 BFGS: 1652 17:34:30 -470.477513 0.0000 BFGS: 1653 17:34:30 -470.477513 0.0000 BFGS: 1654 17:34:30 -470.477513 0.0000 BFGS: 1655 17:34:31 -470.477513 0.0000 BFGS: 1656 17:34:31 -470.477513 0.0000 Minimization converged after 1656 steps. Maximum force component: 8.952584450399796e-09 eV/Angstrom Maximum stress component: 8.736650326967297e-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 = [[7.79521481e-01 0.00000000e+00 7.46775291e-01] [2.79521481e-01 5.00000000e-01 7.46775291e-01] [1.74223020e-01 1.61171791e-33 3.17700799e-01] [6.74223020e-01 5.00000000e-01 3.17700799e-01] [9.15003155e-01 0.00000000e+00 2.34432792e-01] [4.15003155e-01 5.00000000e-01 2.34432792e-01] [7.65518386e-02 8.38093313e-33 6.98302890e-01] [5.76551839e-01 5.00000000e-01 6.98302890e-01] [4.40568234e-01 6.49250732e-01 6.82392241e-01] [4.40568234e-01 3.50749268e-01 6.82392241e-01] [9.40568234e-01 1.49250732e-01 6.82392241e-01] [9.40568234e-01 8.50749268e-01 6.82392241e-01] [8.00941388e-01 1.00195813e-01 4.88272001e-01] [8.00941388e-01 8.99804187e-01 4.88272001e-01] [3.00941388e-01 6.00195813e-01 4.88272001e-01] [3.00941388e-01 3.99804187e-01 4.88272001e-01] [5.42434905e-01 6.49519241e-01 3.07972707e-01] [5.42434905e-01 3.50480759e-01 3.07972707e-01] [4.24349054e-02 1.49519241e-01 3.07972707e-01] [4.24349054e-02 8.50480759e-01 3.07972707e-01] [3.19328466e-01 6.68912333e-01 2.08755823e-01] [3.19328466e-01 3.31087667e-01 2.08755823e-01] [8.19328466e-01 1.68912333e-01 2.08755823e-01] [8.19328466e-01 8.31087667e-01 2.08755823e-01] [6.72235862e-01 1.69902721e-01 7.64736610e-01] [6.72235862e-01 8.30097279e-01 7.64736610e-01] [1.72235862e-01 6.69902721e-01 7.64736610e-01] [1.72235862e-01 3.30097279e-01 7.64736610e-01] [3.18559500e-01 1.46153406e-01 2.02835249e-01] [3.18559500e-01 8.53846594e-01 2.02835249e-01] [8.18559500e-01 6.46153406e-01 2.02835249e-01] [8.18559500e-01 3.53846594e-01 2.02835249e-01] [5.30935726e-01 7.67725914e-01 4.15215084e-02] [5.30935726e-01 2.32274086e-01 4.15215084e-02] [3.09357258e-02 2.67725914e-01 4.15215084e-02] [3.09357258e-02 7.32274086e-01 4.15215084e-02] [2.99935825e-01 2.44677742e-01 9.55492994e-01] [2.99935825e-01 7.55322258e-01 9.55492994e-01] [7.99935825e-01 7.44677742e-01 9.55492994e-01] [7.99935825e-01 2.55322258e-01 9.55492994e-01] [1.93519048e-01 1.35650593e-01 5.09211540e-01] [1.93519048e-01 8.64349407e-01 5.09211540e-01] [6.93519048e-01 6.35650593e-01 5.09211540e-01] [6.93519048e-01 3.64349407e-01 5.09211540e-01] [6.45328745e-01 6.48785002e-01 8.23155189e-01] [6.45328745e-01 3.51214998e-01 8.23155189e-01] [1.45328745e-01 1.48785002e-01 8.23155189e-01] [1.45328745e-01 8.51214998e-01 8.23155189e-01] [6.61695337e-01 7.49595171e-01 8.94936907e-01] [6.61695337e-01 2.50404829e-01 8.94936907e-01] [1.61695337e-01 2.49595171e-01 8.94936907e-01] [1.61695337e-01 7.50404829e-01 8.94936907e-01] [1.85718475e-01 1.10382562e-01 3.32476384e-01] [1.85718475e-01 8.89617438e-01 3.32476384e-01] [6.85718475e-01 6.10382562e-01 3.32476384e-01] [6.85718475e-01 3.89617438e-01 3.32476384e-01] [5.91385603e-01 6.10241204e-01 6.79126695e-01] [5.91385603e-01 3.89758796e-01 6.79126695e-01] [9.13856026e-02 1.10241204e-01 6.79126695e-01] [9.13856026e-02 8.89758796e-01 6.79126695e-01] [3.65057022e-01 7.60920172e-01 1.03477825e-01] [3.65057022e-01 2.39079828e-01 1.03477825e-01] [8.65057022e-01 2.60920172e-01 1.03477825e-01] [8.65057022e-01 7.39079828e-01 1.03477825e-01] [7.96897753e-01 1.03164956e-01 6.71626962e-01] [7.96897753e-01 8.96835044e-01 6.71626962e-01] [2.96897753e-01 6.03164956e-01 6.71626962e-01] [2.96897753e-01 3.96835044e-01 6.71626962e-01] [8.94973358e-01 1.03262560e-01 3.09888468e-01] [8.94973358e-01 8.96737440e-01 3.09888468e-01] [3.94973358e-01 6.03262560e-01 3.09888468e-01] [3.94973358e-01 3.96737440e-01 3.09888468e-01]] cellpar = Cell([[9.98995431042142, -1.8120730219422728e-19, 0.018202595871281153], [-3.3077939462466974e-19, 14.339456788209318, -3.818774457698526e-17], [2.269598515068825, -2.1409030311952208e-17, 8.541819533944814]]) forces = [[-8.84257937e-10 -5.05188423e-27 2.02331445e-09] [-8.84257937e-10 -5.05188423e-27 2.02331445e-09] [-4.51842253e-09 1.19375366e-26 -4.74521469e-09] [-4.51842253e-09 1.19375366e-26 -4.74521469e-09] [ 3.27510184e-09 -4.28154758e-27 1.69295442e-09] [ 3.27510184e-09 -4.28154758e-27 1.69295442e-09] [ 9.16138343e-10 4.19732236e-27 -1.68204103e-09] [ 9.16138343e-10 4.19732236e-27 -1.68204103e-09] [ 5.74633310e-09 4.38726078e-09 -1.36455089e-09] [ 5.74633310e-09 -4.38726078e-09 -1.36455089e-09] [ 5.74633310e-09 4.38726078e-09 -1.36455089e-09] [ 5.74633310e-09 -4.38726078e-09 -1.36455089e-09] [-1.69692836e-09 -6.99608181e-10 -2.15818247e-09] [-1.69692836e-09 6.99608181e-10 -2.15818247e-09] [-1.69692836e-09 -6.99608181e-10 -2.15818247e-09] [-1.69692836e-09 6.99608181e-10 -2.15818247e-09] [-7.85274643e-09 5.29391581e-09 -9.29697714e-10] [-7.85274643e-09 -5.29391581e-09 -9.29697714e-10] [-7.85274643e-09 5.29391581e-09 -9.29697714e-10] [-7.85274643e-09 -5.29391581e-09 -9.29697714e-10] [ 8.33497373e-09 4.99283896e-09 -7.97908988e-10] [ 8.33497373e-09 -4.99283896e-09 -7.97908988e-10] [ 8.33497373e-09 4.99283896e-09 -7.97908988e-10] [ 8.33497373e-09 -4.99283896e-09 -7.97908988e-10] [-1.88523970e-09 8.20722809e-10 -2.85349919e-09] [-1.88523970e-09 -8.20722809e-10 -2.85349919e-09] [-1.88523970e-09 8.20722809e-10 -2.85349919e-09] [-1.88523970e-09 -8.20722809e-10 -2.85349919e-09] [ 5.36547267e-09 2.39650282e-09 -7.42421776e-09] [ 5.36547267e-09 -2.39650282e-09 -7.42421776e-09] [ 5.36547267e-09 2.39650282e-09 -7.42421776e-09] [ 5.36547267e-09 -2.39650282e-09 -7.42421776e-09] [-5.92973968e-09 -1.44549853e-09 2.61498376e-09] [-5.92973968e-09 1.44549853e-09 2.61498376e-09] [-5.92973968e-09 -1.44549853e-09 2.61498376e-09] [-5.92973968e-09 1.44549853e-09 2.61498376e-09] [ 4.68939730e-09 -2.74976432e-09 2.29881671e-09] [ 4.68939730e-09 2.74976432e-09 2.29881671e-09] [ 4.68939730e-09 -2.74976432e-09 2.29881671e-09] [ 4.68939730e-09 2.74976432e-09 2.29881671e-09] [ 1.33353174e-09 3.50324491e-09 8.95258445e-09] [ 1.33353174e-09 -3.50324491e-09 8.95258445e-09] [ 1.33353174e-09 3.50324491e-09 8.95258445e-09] [ 1.33353174e-09 -3.50324491e-09 8.95258445e-09] [ 1.11587594e-10 -4.50471101e-09 -1.87626387e-09] [ 1.11587594e-10 4.50471101e-09 -1.87626387e-09] [ 1.11587594e-10 -4.50471101e-09 -1.87626387e-09] [ 1.11587594e-10 4.50471101e-09 -1.87626387e-09] [-3.02287020e-09 1.09327599e-09 -3.55258824e-09] [-3.02287020e-09 -1.09327599e-09 -3.55258824e-09] [-3.02287020e-09 1.09327599e-09 -3.55258824e-09] [-3.02287020e-09 -1.09327599e-09 -3.55258824e-09] [ 3.19321498e-10 2.79780602e-09 2.24956507e-09] [ 3.19321498e-10 -2.79780602e-09 2.24956507e-09] [ 3.19321498e-10 2.79780602e-09 2.24956507e-09] [ 3.19321498e-10 -2.79780602e-09 2.24956507e-09] [ 5.09803008e-09 -3.41206063e-09 5.64395682e-09] [ 5.09803008e-09 3.41206063e-09 5.64395682e-09] [ 5.09803008e-09 -3.41206063e-09 5.64395682e-09] [ 5.09803008e-09 3.41206063e-09 5.64395682e-09] [-1.94670052e-09 -3.95457245e-09 -4.88926155e-10] [-1.94670052e-09 3.95457245e-09 -4.88926155e-10] [-1.94670052e-09 -3.95457245e-09 -4.88926155e-10] [-1.94670052e-09 3.95457245e-09 -4.88926155e-10] [-4.78889294e-09 6.65129089e-09 6.43422472e-09] [-4.78889294e-09 -6.65129089e-09 6.43422472e-09] [-4.78889294e-09 6.65129089e-09 6.43422472e-09] [-4.78889294e-09 -6.65129089e-09 6.43422472e-09] [-3.26981510e-09 2.78660243e-10 -5.39279227e-09] [-3.26981510e-09 -2.78660243e-10 -5.39279227e-09] [-3.26981510e-09 2.78660243e-10 -5.39279227e-09] [-3.26981510e-09 -2.78660243e-10 -5.39279227e-09]] stress = [-5.53416666e-11 -8.73665033e-11 -8.32267697e-11 -3.64453284e-31 1.57567727e-11 2.80814421e-30] energy per atom = -6.4384032801786075 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0