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 15:06:15 -468.239532 2.265695 BFGS: 1 15:06:15 -468.228059 2.280962 BFGS: 2 15:06:15 -468.438315 1.228889 BFGS: 3 15:06:15 -468.574489 2.529921 BFGS: 4 15:06:15 -468.637977 0.991179 BFGS: 5 15:06:15 -468.663350 0.735299 BFGS: 6 15:06:15 -468.696558 0.420292 BFGS: 7 15:06:15 -468.713170 0.340355 BFGS: 8 15:06:15 -468.720674 0.187232 BFGS: 9 15:06:15 -468.748048 0.215407 BFGS: 10 15:06:15 -468.767309 0.304003 BFGS: 11 15:06:15 -468.789304 0.283959 BFGS: 12 15:06:15 -468.815023 0.259266 BFGS: 13 15:06:16 -468.844008 0.297079 BFGS: 14 15:06:16 -468.874961 0.314032 BFGS: 15 15:06:16 -468.907312 0.308077 BFGS: 16 15:06:16 -468.935614 0.318009 BFGS: 17 15:06:16 -468.965485 0.329564 BFGS: 18 15:06:16 -468.993418 0.325960 BFGS: 19 15:06:16 -469.020570 0.347878 BFGS: 20 15:06:16 -469.046079 0.371775 BFGS: 21 15:06:16 -469.072244 0.409905 BFGS: 22 15:06:16 -469.097831 0.438327 BFGS: 23 15:06:16 -469.123095 0.397241 BFGS: 24 15:06:16 -469.145666 0.319831 BFGS: 25 15:06:16 -469.174834 0.315803 BFGS: 26 15:06:16 -469.209059 0.310589 BFGS: 27 15:06:16 -469.241957 0.318466 BFGS: 28 15:06:17 -469.274538 0.306235 BFGS: 29 15:06:17 -469.307696 0.295825 BFGS: 30 15:06:17 -469.339202 0.285534 BFGS: 31 15:06:17 -469.369996 0.309380 BFGS: 32 15:06:17 -469.400765 0.318262 BFGS: 33 15:06:17 -469.434053 0.278220 BFGS: 34 15:06:17 -469.466952 0.291132 BFGS: 35 15:06:18 -469.502903 0.298525 BFGS: 36 15:06:18 -469.533855 0.309383 BFGS: 37 15:06:19 -469.568950 0.331047 BFGS: 38 15:06:19 -469.595803 0.345233 BFGS: 39 15:06:19 -469.625762 0.365366 BFGS: 40 15:06:20 -469.652354 0.381357 BFGS: 41 15:06:20 -469.678233 0.395449 BFGS: 42 15:06:20 -469.704426 0.408504 BFGS: 43 15:06:21 -469.728708 0.417196 BFGS: 44 15:06:22 -469.753559 0.422620 BFGS: 45 15:06:22 -469.778162 0.425494 BFGS: 46 15:06:23 -469.800986 0.426555 BFGS: 47 15:06:23 -469.824034 0.423915 BFGS: 48 15:06:24 -469.845307 0.420839 BFGS: 49 15:06:24 -469.866215 0.419328 BFGS: 50 15:06:24 -469.887924 0.474668 BFGS: 51 15:06:25 -469.910106 0.479947 BFGS: 52 15:06:25 -469.931808 0.431498 BFGS: 53 15:06:25 -469.952831 0.429756 BFGS: 54 15:06:25 -469.971429 0.422604 BFGS: 55 15:06:25 -469.991411 0.464158 BFGS: 56 15:06:26 -470.013276 0.425653 BFGS: 57 15:06:26 -470.032248 0.324305 BFGS: 58 15:06:26 -470.052040 0.394731 BFGS: 59 15:06:26 -470.069304 0.249274 BFGS: 60 15:06:27 -470.086174 0.251965 BFGS: 61 15:06:27 -470.102331 0.246539 BFGS: 62 15:06:28 -470.118701 0.225542 BFGS: 63 15:06:28 -470.133802 0.194230 BFGS: 64 15:06:29 -470.146336 0.169013 BFGS: 65 15:06:29 -470.159667 0.173897 BFGS: 66 15:06:29 -470.170505 0.185831 BFGS: 67 15:06:29 -470.182114 0.197986 BFGS: 68 15:06:29 -470.193114 0.206251 BFGS: 69 15:06:30 -470.204451 0.211493 BFGS: 70 15:06:30 -470.215335 0.224404 BFGS: 71 15:06:31 -470.226730 0.233351 BFGS: 72 15:06:31 -470.237912 0.238599 BFGS: 73 15:06:31 -470.248600 0.244233 BFGS: 74 15:06:32 -470.258740 0.448406 BFGS: 75 15:06:32 -470.272681 0.612635 BFGS: 76 15:06:33 -470.293246 0.251602 BFGS: 77 15:06:33 -470.310100 0.189297 BFGS: 78 15:06:34 -470.327929 0.208645 BFGS: 79 15:06:34 -470.336591 0.156051 BFGS: 80 15:06:34 -470.347560 0.120152 BFGS: 81 15:06:34 -470.351593 0.113264 BFGS: 82 15:06:35 -470.355329 0.089170 BFGS: 83 15:06:35 -470.359346 0.135149 BFGS: 84 15:06:35 -470.364246 0.171547 BFGS: 85 15:06:36 -470.368426 0.105938 BFGS: 86 15:06:37 -470.371214 0.088182 BFGS: 87 15:06:37 -470.373371 0.092661 BFGS: 88 15:06:37 -470.375515 0.086806 BFGS: 89 15:06:38 -470.377785 0.131290 BFGS: 90 15:06:38 -470.379719 0.089724 BFGS: 91 15:06:38 -470.381011 0.057710 BFGS: 92 15:06:39 -470.381976 0.069656 BFGS: 93 15:06:39 -470.384221 0.098311 BFGS: 94 15:06:39 -470.385762 0.143935 BFGS: 95 15:06:40 -470.388547 0.086346 BFGS: 96 15:06:40 -470.390178 0.056596 BFGS: 97 15:06:41 -470.392937 0.056743 BFGS: 98 15:06:41 -470.394824 0.088512 BFGS: 99 15:06:42 -470.396639 0.073256 BFGS: 100 15:06:42 -470.398245 0.063046 BFGS: 101 15:06:43 -470.399819 0.087975 BFGS: 102 15:06:43 -470.402052 0.072105 BFGS: 103 15:06:43 -470.407273 0.070300 BFGS: 104 15:06:44 -470.410911 0.070881 BFGS: 105 15:06:44 -470.414657 0.070653 BFGS: 106 15:06:44 -470.417927 0.070778 BFGS: 107 15:06:45 -470.420986 0.071045 BFGS: 108 15:06:45 -470.423855 0.072689 BFGS: 109 15:06:46 -470.426521 0.076172 BFGS: 110 15:06:46 -470.428917 0.076195 BFGS: 111 15:06:46 -470.430515 0.081792 BFGS: 112 15:06:47 -470.432867 0.081949 BFGS: 113 15:06:47 -470.436766 0.095325 BFGS: 114 15:06:47 -470.440191 0.088196 BFGS: 115 15:06:48 -470.443382 0.073869 BFGS: 116 15:06:48 -470.446135 0.069596 BFGS: 117 15:06:49 -470.448410 0.064309 BFGS: 118 15:06:49 -470.450294 0.063542 BFGS: 119 15:06:49 -470.451956 0.070855 BFGS: 120 15:06:50 -470.453409 0.069569 BFGS: 121 15:06:50 -470.454622 0.057794 BFGS: 122 15:06:51 -470.456030 0.079619 BFGS: 123 15:06:51 -470.456741 0.073501 BFGS: 124 15:06:51 -470.457789 0.062844 BFGS: 125 15:06:52 -470.459485 0.050495 BFGS: 126 15:06:52 -470.460728 0.046605 BFGS: 127 15:06:52 -470.461887 0.038169 BFGS: 128 15:06:53 -470.462851 0.038297 BFGS: 129 15:06:53 -470.463661 0.032540 BFGS: 130 15:06:54 -470.464151 0.033647 BFGS: 131 15:06:54 -470.464491 0.030188 BFGS: 132 15:06:54 -470.464863 0.029418 BFGS: 133 15:06:55 -470.465421 0.033899 BFGS: 134 15:06:55 -470.466224 0.036481 BFGS: 135 15:06:55 -470.467207 0.033094 BFGS: 136 15:06:56 -470.468148 0.028653 BFGS: 137 15:06:56 -470.468854 0.032766 BFGS: 138 15:06:57 -470.469378 0.034223 BFGS: 139 15:06:57 -470.470726 0.041411 BFGS: 140 15:06:58 -470.470348 0.037514 BFGS: 141 15:06:58 -470.470789 0.030402 BFGS: 142 15:06:58 -470.471306 0.023474 BFGS: 143 15:06:58 -470.471741 0.017962 BFGS: 144 15:06:59 -470.472114 0.017201 BFGS: 145 15:06:59 -470.472373 0.019361 BFGS: 146 15:06:59 -470.472496 0.016272 BFGS: 147 15:07:00 -470.472527 0.018532 BFGS: 148 15:07:00 -470.472556 0.018837 BFGS: 149 15:07:01 -470.472628 0.017248 BFGS: 150 15:07:01 -470.472767 0.021692 BFGS: 151 15:07:02 -470.472941 0.016861 BFGS: 152 15:07:02 -470.473102 0.012604 BFGS: 153 15:07:03 -470.473209 0.009853 BFGS: 154 15:07:03 -470.473240 0.009580 BFGS: 155 15:07:03 -470.473213 0.009630 BFGS: 156 15:07:04 -470.473169 0.008771 BFGS: 157 15:07:04 -470.473132 0.009230 BFGS: 158 15:07:04 -470.473115 0.008929 BFGS: 159 15:07:04 -470.473129 0.009576 BFGS: 160 15:07:05 -470.473171 0.016633 BFGS: 161 15:07:05 -470.473228 0.018575 BFGS: 162 15:07:05 -470.473340 0.071995 BFGS: 163 15:07:06 -470.471873 0.125832 BFGS: 164 15:07:06 -470.473569 0.066481 BFGS: 165 15:07:06 -470.473665 0.065900 BFGS: 166 15:07:06 -470.474161 0.065740 BFGS: 167 15:07:07 -470.474391 0.064782 BFGS: 168 15:07:07 -470.474773 0.063702 BFGS: 169 15:07:08 -470.475141 0.057466 BFGS: 170 15:07:08 -470.475623 0.045927 BFGS: 171 15:07:08 -470.476033 0.038531 BFGS: 172 15:07:08 -470.476327 0.037833 BFGS: 173 15:07:09 -470.476481 0.038480 BFGS: 174 15:07:09 -470.476561 0.036999 BFGS: 175 15:07:09 -470.476618 0.034841 BFGS: 176 15:07:09 -470.476681 0.033932 BFGS: 177 15:07:10 -470.476747 0.031242 BFGS: 178 15:07:10 -470.476814 0.027684 BFGS: 179 15:07:10 -470.476872 0.023925 BFGS: 180 15:07:11 -470.476914 0.020762 BFGS: 181 15:07:11 -470.476943 0.018217 BFGS: 182 15:07:11 -470.476977 0.019029 BFGS: 183 15:07:12 -470.477034 0.020022 BFGS: 184 15:07:12 -470.477122 0.016498 BFGS: 185 15:07:12 -470.477212 0.010764 BFGS: 186 15:07:13 -470.477278 0.007015 BFGS: 187 15:07:13 -470.477320 0.006526 BFGS: 188 15:07:13 -470.477343 0.006295 BFGS: 189 15:07:14 -470.477350 0.005366 BFGS: 190 15:07:14 -470.477349 0.005672 BFGS: 191 15:07:14 -470.477347 0.006067 BFGS: 192 15:07:15 -470.477352 0.006181 BFGS: 193 15:07:15 -470.477363 0.005718 BFGS: 194 15:07:15 -470.477377 0.004712 BFGS: 195 15:07:16 -470.477387 0.003399 BFGS: 196 15:07:16 -470.477389 0.003012 BFGS: 197 15:07:16 -470.477383 0.003067 BFGS: 198 15:07:17 -470.477376 0.003140 BFGS: 199 15:07:17 -470.477368 0.003231 BFGS: 200 15:07:17 -470.477360 0.003378 BFGS: 201 15:07:18 -470.477353 0.004408 BFGS: 202 15:07:18 -470.477354 0.004735 BFGS: 203 15:07:18 -470.477366 0.004725 BFGS: 204 15:07:19 -470.477389 0.005556 BFGS: 205 15:07:19 -470.477419 0.007251 BFGS: 206 15:07:19 -470.477449 0.006103 BFGS: 207 15:07:19 -470.477465 0.005500 BFGS: 208 15:07:20 -470.477467 0.005426 BFGS: 209 15:07:20 -470.477461 0.006001 BFGS: 210 15:07:20 -470.477456 0.006087 BFGS: 211 15:07:20 -470.477454 0.005781 BFGS: 212 15:07:21 -470.477456 0.006118 BFGS: 213 15:07:21 -470.477458 0.006220 BFGS: 214 15:07:21 -470.477455 0.006088 BFGS: 215 15:07:22 -470.477447 0.005729 BFGS: 216 15:07:22 -470.477435 0.005277 BFGS: 217 15:07:22 -470.477427 0.005061 BFGS: 218 15:07:23 -470.477428 0.005100 BFGS: 219 15:07:23 -470.477434 0.005279 BFGS: 220 15:07:23 -470.477442 0.005507 BFGS: 221 15:07:24 -470.477449 0.005693 BFGS: 222 15:07:24 -470.477452 0.005793 BFGS: 223 15:07:24 -470.477453 0.005800 BFGS: 224 15:07:25 -470.477450 0.005697 BFGS: 225 15:07:25 -470.477446 0.005571 BFGS: 226 15:07:25 -470.477444 0.005487 BFGS: 227 15:07:25 -470.477444 0.005447 BFGS: 228 15:07:26 -470.477446 0.005439 BFGS: 229 15:07:26 -470.477449 0.005473 BFGS: 230 15:07:26 -470.477452 0.005512 BFGS: 231 15:07:27 -470.477453 0.005537 BFGS: 232 15:07:27 -470.477454 0.005559 BFGS: 233 15:07:27 -470.477454 0.005580 BFGS: 234 15:07:28 -470.477453 0.005598 BFGS: 235 15:07:28 -470.477452 0.005602 BFGS: 236 15:07:28 -470.477451 0.005585 BFGS: 237 15:07:28 -470.477451 0.005567 BFGS: 238 15:07:29 -470.477451 0.005550 BFGS: 239 15:07:29 -470.477452 0.005536 BFGS: 240 15:07:29 -470.477452 0.005524 BFGS: 241 15:07:30 -470.477453 0.005523 BFGS: 242 15:07:30 -470.477453 0.005531 BFGS: 243 15:07:30 -470.477454 0.005539 BFGS: 244 15:07:31 -470.477454 0.005545 BFGS: 245 15:07:31 -470.477454 0.005550 BFGS: 246 15:07:31 -470.477453 0.005559 BFGS: 247 15:07:32 -470.477453 0.005571 BFGS: 248 15:07:32 -470.477453 0.005591 BFGS: 249 15:07:32 -470.477453 0.005619 BFGS: 250 15:07:32 -470.477453 0.005659 BFGS: 251 15:07:32 -470.477453 0.005703 BFGS: 252 15:07:33 -470.477454 0.005723 BFGS: 253 15:07:33 -470.477456 0.005622 BFGS: 254 15:07:33 -470.477462 0.006172 BFGS: 255 15:07:33 -470.477474 0.007189 BFGS: 256 15:07:33 -470.477490 0.005690 BFGS: 257 15:07:34 -470.477503 0.002273 BFGS: 258 15:07:34 -470.477508 0.000947 BFGS: 259 15:07:34 -470.477509 0.000599 BFGS: 260 15:07:34 -470.477510 0.000539 BFGS: 261 15:07:35 -470.477512 0.000306 BFGS: 262 15:07:35 -470.477513 0.000074 BFGS: 263 15:07:35 -470.477513 0.000006 BFGS: 264 15:07:35 -470.477513 0.000001 BFGS: 265 15:07:35 -470.477513 0.000000 BFGS: 266 15:07:36 -470.477513 0.000000 BFGS: 267 15:07:36 -470.477513 0.000000 BFGS: 268 15:07:36 -470.477513 0.000001 BFGS: 269 15:07:36 -470.477513 0.000000 BFGS: 270 15:07:37 -470.477513 0.000000 BFGS: 271 15:07:37 -470.477513 0.000000 BFGS: 272 15:07:37 -470.477513 0.000000 BFGS: 273 15:07:37 -470.477513 0.000000 BFGS: 274 15:07:37 -470.477513 0.000000 BFGS: 275 15:07:38 -470.477513 0.000000 BFGS: 276 15:07:38 -470.477513 0.000001 BFGS: 277 15:07:38 -470.477513 0.000001 BFGS: 278 15:07:38 -470.477513 0.000001 BFGS: 279 15:07:38 -470.477513 0.000000 BFGS: 280 15:07:38 -470.477513 0.000000 BFGS: 281 15:07:38 -470.477513 0.000000 BFGS: 282 15:07:39 -470.477513 0.000000 BFGS: 283 15:07:39 -470.477513 0.000000 BFGS: 284 15:07:39 -470.477513 0.000001 BFGS: 285 15:07:39 -470.477513 0.000000 BFGS: 286 15:07:39 -470.477513 0.000001 BFGS: 287 15:07:39 -470.477513 0.000002 BFGS: 288 15:07:39 -470.477513 0.000001 BFGS: 289 15:07:39 -470.477513 0.000001 BFGS: 290 15:07:39 -470.477513 0.000001 BFGS: 291 15:07:39 -470.477513 0.000001 BFGS: 292 15:07:39 -470.477513 0.000001 BFGS: 293 15:07:39 -470.477513 0.000000 BFGS: 294 15:07:39 -470.477513 0.000002 BFGS: 295 15:07:39 -470.477513 0.000001 BFGS: 296 15:07:40 -470.477513 0.000001 BFGS: 297 15:07:40 -470.477513 0.000000 BFGS: 298 15:07:40 -470.477513 0.000000 BFGS: 299 15:07:40 -470.477513 0.000000 BFGS: 300 15:07:40 -470.477513 0.000000 BFGS: 301 15:07:40 -470.477513 0.000000 BFGS: 302 15:07:40 -470.477513 0.000000 BFGS: 303 15:07:40 -470.477513 0.000000 BFGS: 304 15:07:40 -470.477513 0.000000 BFGS: 305 15:07:40 -470.477513 0.000000 BFGS: 306 15:07:40 -470.477513 0.000000 BFGS: 307 15:07:40 -470.477513 0.000000 BFGS: 308 15:07:40 -470.477513 0.000000 BFGS: 309 15:07:40 -470.477513 0.000000 BFGS: 310 15:07:40 -470.477513 0.000000 BFGS: 311 15:07:40 -470.477513 0.000001 BFGS: 312 15:07:40 -470.477513 0.000001 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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] 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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