element(s): ['O', 'Si'] AFLOW prototype label: A2B_oF216_69_himn3p_f2mp Parameter names: ['a', 'b/a', 'c/a', 'y2', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'x7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['17.7678', '0.77069193', '1.0163498', '0.30258737', '0.14901072', '0.81312348', '0.11580757', '0.30035649', '0.91112624', '0.39011746', '0.68350519', '0.84874492', '0.31836228', '0.80138639', '0.31809018', '0.80381751', '0.92508985', '0.37370542', '0.73399681', '0.92491515', '0.35608132', '0.88131546', '0.87530517', '0.38693959', '0.80936779'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.30258737 0. ] [0. 0. 0.14901072] [0. 0.81312348 0.11580757] [0.84874492 0. 0.31836228] [0.80138639 0.81809018 0.30381751] [0.92508985 0.37370542 0.73399681] [0.92491515 0.35608132 0.88131546] [0.25 0.25 0.25 ] [0. 0.30035649 0.91112624] [0. 0.39011746 0.68350519] [0.87530517 0.38693959 0.80936779]] spacegroup = 69 cell = [[17.7678, 0, 0], [0, 13.6935, 0], [0, 0, 18.0583]] ========================================= Step Time Energy fmax BFGS: 0 09:00:31 -1400.691310 2.4094 BFGS: 1 09:00:31 -1402.571904 2.2593 BFGS: 2 09:00:31 -1403.146032 1.3568 BFGS: 3 09:00:31 -1403.798732 1.2988 BFGS: 4 09:00:31 -1404.132587 0.3779 BFGS: 5 09:00:31 -1404.191772 0.1610 BFGS: 6 09:00:31 -1404.229221 0.1365 BFGS: 7 09:00:31 -1404.269408 0.1451 BFGS: 8 09:00:32 -1404.307959 0.1589 BFGS: 9 09:00:32 -1404.347883 0.1567 BFGS: 10 09:00:32 -1404.387677 0.1524 BFGS: 11 09:00:32 -1404.429759 0.1493 BFGS: 12 09:00:32 -1404.473525 0.2071 BFGS: 13 09:00:32 -1404.509848 0.1919 BFGS: 14 09:00:32 -1404.539643 0.1602 BFGS: 15 09:00:32 -1404.560691 0.1522 BFGS: 16 09:00:33 -1404.581233 0.1530 BFGS: 17 09:00:33 -1404.597891 0.1473 BFGS: 18 09:00:33 -1404.619004 0.1510 BFGS: 19 09:00:33 -1404.645850 0.1474 BFGS: 20 09:00:33 -1404.670076 0.1397 BFGS: 21 09:00:33 -1404.689779 0.1329 BFGS: 22 09:00:33 -1404.708309 0.1281 BFGS: 23 09:00:33 -1404.729051 0.1256 BFGS: 24 09:00:34 -1404.751892 0.1403 BFGS: 25 09:00:34 -1404.778931 0.2080 BFGS: 26 09:00:34 -1404.810978 0.2676 BFGS: 27 09:00:34 -1404.841206 0.2702 BFGS: 28 09:00:34 -1404.867635 0.1787 BFGS: 29 09:00:34 -1404.890157 0.1534 BFGS: 30 09:00:34 -1404.900350 0.1373 BFGS: 31 09:00:34 -1404.907879 0.1328 BFGS: 32 09:00:35 -1404.913681 0.1332 BFGS: 33 09:00:35 -1404.919541 0.1369 BFGS: 34 09:00:35 -1404.925828 0.1441 BFGS: 35 09:00:35 -1404.932466 0.1508 BFGS: 36 09:00:35 -1404.940235 0.1562 BFGS: 37 09:00:35 -1404.949411 0.1595 BFGS: 38 09:00:35 -1404.959770 0.1662 BFGS: 39 09:00:35 -1404.970916 0.1792 BFGS: 40 09:00:36 -1404.984450 0.1869 BFGS: 41 09:00:36 -1404.995214 0.1863 BFGS: 42 09:00:36 -1405.006904 0.1733 BFGS: 43 09:00:36 -1405.018876 0.1651 BFGS: 44 09:00:36 -1405.030625 0.1671 BFGS: 45 09:00:36 -1405.043694 0.1658 BFGS: 46 09:00:36 -1405.056903 0.1634 BFGS: 47 09:00:36 -1405.069662 0.1612 BFGS: 48 09:00:37 -1405.084627 0.1586 BFGS: 49 09:00:37 -1405.098559 0.1546 BFGS: 50 09:00:37 -1405.110867 0.1513 BFGS: 51 09:00:37 -1405.122513 0.1477 BFGS: 52 09:00:37 -1405.135043 0.1482 BFGS: 53 09:00:37 -1405.149968 0.1590 BFGS: 54 09:00:38 -1405.164083 0.1688 BFGS: 55 09:00:38 -1405.178171 0.1777 BFGS: 56 09:00:38 -1405.192688 0.1851 BFGS: 57 09:00:38 -1405.208080 0.1904 BFGS: 58 09:00:38 -1405.224858 0.1928 BFGS: 59 09:00:38 -1405.243708 0.1906 BFGS: 60 09:00:39 -1405.265618 0.1811 BFGS: 61 09:00:39 -1405.291557 0.1821 BFGS: 62 09:00:39 -1405.318665 0.1957 BFGS: 63 09:00:39 -1405.341447 0.2227 BFGS: 64 09:00:39 -1405.357814 0.2409 BFGS: 65 09:00:39 -1405.371796 0.2527 BFGS: 66 09:00:39 -1405.384123 0.2573 BFGS: 67 09:00:40 -1405.395496 0.2567 BFGS: 68 09:00:40 -1405.406189 0.2534 BFGS: 69 09:00:40 -1405.416373 0.2479 BFGS: 70 09:00:40 -1405.426145 0.2411 BFGS: 71 09:00:40 -1405.435584 0.2334 BFGS: 72 09:00:40 -1405.444755 0.2252 BFGS: 73 09:00:40 -1405.453714 0.2168 BFGS: 74 09:00:41 -1405.462514 0.2085 BFGS: 75 09:00:41 -1405.471204 0.2043 BFGS: 76 09:00:41 -1405.479829 0.2016 BFGS: 77 09:00:41 -1405.488432 0.1988 BFGS: 78 09:00:41 -1405.497049 0.1956 BFGS: 79 09:00:41 -1405.505716 0.1923 BFGS: 80 09:00:41 -1405.514460 0.1889 BFGS: 81 09:00:42 -1405.523306 0.1852 BFGS: 82 09:00:42 -1405.532275 0.1814 BFGS: 83 09:00:42 -1405.541379 0.1774 BFGS: 84 09:00:42 -1405.550629 0.1733 BFGS: 85 09:00:42 -1405.560029 0.1690 BFGS: 86 09:00:42 -1405.569582 0.1645 BFGS: 87 09:00:43 -1405.579281 0.1598 BFGS: 88 09:00:43 -1405.589120 0.1550 BFGS: 89 09:00:43 -1405.599084 0.1499 BFGS: 90 09:00:43 -1405.609160 0.1446 BFGS: 91 09:00:43 -1405.619324 0.1390 BFGS: 92 09:00:43 -1405.629549 0.1367 BFGS: 93 09:00:43 -1405.639804 0.1350 BFGS: 94 09:00:44 -1405.650049 0.1327 BFGS: 95 09:00:44 -1405.660241 0.1301 BFGS: 96 09:00:44 -1405.670325 0.1269 BFGS: 97 09:00:44 -1405.680241 0.1231 BFGS: 98 09:00:44 -1405.689919 0.1187 BFGS: 99 09:00:44 -1405.699278 0.1135 BFGS: 100 09:00:44 -1405.709727 0.1141 BFGS: 101 09:00:45 -1405.722489 0.1391 BFGS: 102 09:00:45 -1405.740267 0.0771 BFGS: 103 09:00:45 -1405.752126 0.0705 BFGS: 104 09:00:45 -1405.760196 0.0605 BFGS: 105 09:00:45 -1405.763361 0.0529 BFGS: 106 09:00:45 -1405.765507 0.0493 BFGS: 107 09:00:46 -1405.766704 0.0501 BFGS: 108 09:00:46 -1405.767997 0.0579 BFGS: 109 09:00:46 -1405.769804 0.0744 BFGS: 110 09:00:46 -1405.771611 0.0698 BFGS: 111 09:00:46 -1405.773855 0.0643 BFGS: 112 09:00:46 -1405.775525 0.0579 BFGS: 113 09:00:46 -1405.777144 0.0614 BFGS: 114 09:00:47 -1405.778189 0.0636 BFGS: 115 09:00:47 -1405.778975 0.0584 BFGS: 116 09:00:47 -1405.779626 0.0577 BFGS: 117 09:00:47 -1405.780356 0.0575 BFGS: 118 09:00:47 -1405.781187 0.0577 BFGS: 119 09:00:47 -1405.781989 0.0580 BFGS: 120 09:00:47 -1405.782622 0.0580 BFGS: 121 09:00:48 -1405.783132 0.0577 BFGS: 122 09:00:48 -1405.783680 0.0571 BFGS: 123 09:00:48 -1405.784331 0.0568 BFGS: 124 09:00:48 -1405.785030 0.0570 BFGS: 125 09:00:48 -1405.785745 0.0577 BFGS: 126 09:00:48 -1405.786514 0.0586 BFGS: 127 09:00:49 -1405.787355 0.0595 BFGS: 128 09:00:49 -1405.788085 0.0597 BFGS: 129 09:00:49 -1405.788493 0.0589 BFGS: 130 09:00:49 -1405.788674 0.0578 BFGS: 131 09:00:49 -1405.788788 0.0568 BFGS: 132 09:00:49 -1405.788906 0.0560 BFGS: 133 09:00:49 -1405.789049 0.0556 BFGS: 134 09:00:50 -1405.789223 0.0584 BFGS: 135 09:00:50 -1405.789456 0.0607 BFGS: 136 09:00:50 -1405.789644 0.0599 BFGS: 137 09:00:50 -1405.789697 0.0564 BFGS: 138 09:00:50 -1405.789662 0.0554 BFGS: 139 09:00:50 -1405.789605 0.0551 BFGS: 140 09:00:50 -1405.789543 0.0544 BFGS: 141 09:00:51 -1405.789507 0.0530 BFGS: 142 09:00:51 -1405.789628 0.0502 BFGS: 143 09:00:51 -1405.790205 0.0566 BFGS: 144 09:00:51 -1405.791141 0.0624 BFGS: 145 09:00:51 -1405.792374 0.0648 BFGS: 146 09:00:51 -1405.793819 0.0646 BFGS: 147 09:00:52 -1405.795398 0.0625 BFGS: 148 09:00:52 -1405.797039 0.0589 BFGS: 149 09:00:52 -1405.798673 0.0540 BFGS: 150 09:00:52 -1405.797881 0.0480 BFGS: 151 09:00:52 -1405.801815 0.0416 BFGS: 152 09:00:52 -1405.803136 0.0333 BFGS: 153 09:00:52 -1405.804196 0.0331 BFGS: 154 09:00:53 -1405.802670 0.0337 BFGS: 155 09:00:53 -1405.805471 0.0344 BFGS: 156 09:00:53 -1405.805643 0.0342 BFGS: 157 09:00:53 -1405.803364 0.0340 BFGS: 158 09:00:53 -1405.803398 0.0339 BFGS: 159 09:00:53 -1405.805818 0.0328 BFGS: 160 09:00:53 -1405.805833 0.0332 BFGS: 161 09:00:54 -1405.803406 0.0333 BFGS: 162 09:00:54 -1405.805831 0.0331 BFGS: 163 09:00:54 -1405.805833 0.0332 BFGS: 164 09:00:54 -1405.803214 0.0331 BFGS: 165 09:00:54 -1405.803449 0.0331 BFGS: 166 09:00:54 -1405.805860 0.0328 BFGS: 167 09:00:55 -1405.805883 0.0330 BFGS: 168 09:00:55 -1405.803214 0.0332 BFGS: 169 09:00:55 -1405.803527 0.0330 BFGS: 170 09:00:55 -1405.805900 0.0327 BFGS: 171 09:00:55 -1405.805914 0.0329 BFGS: 172 09:00:55 -1405.803225 0.0332 BFGS: 173 09:00:55 -1405.803560 0.0330 BFGS: 174 09:00:56 -1405.805933 0.0326 BFGS: 175 09:00:56 -1405.805942 0.0329 BFGS: 176 09:00:56 -1405.803247 0.0332 BFGS: 177 09:00:56 -1405.803588 0.0330 BFGS: 178 09:00:56 -1405.805966 0.0326 BFGS: 179 09:00:56 -1405.805974 0.0329 BFGS: 180 09:00:56 -1405.803276 0.0332 BFGS: 181 09:00:57 -1405.803620 0.0330 BFGS: 182 09:00:57 -1405.806003 0.0326 BFGS: 183 09:00:57 -1405.806010 0.0328 BFGS: 184 09:00:57 -1405.803311 0.0332 BFGS: 185 09:00:57 -1405.803658 0.0329 BFGS: 186 09:00:57 -1405.806046 0.0325 BFGS: 187 09:00:57 -1405.806054 0.0328 BFGS: 188 09:00:58 -1405.803355 0.0332 BFGS: 189 09:00:58 -1405.803703 0.0329 BFGS: 190 09:00:58 -1405.806099 0.0325 BFGS: 191 09:00:58 -1405.806109 0.0327 BFGS: 192 09:00:58 -1405.803411 0.0332 BFGS: 193 09:00:58 -1405.803761 0.0329 BFGS: 194 09:00:59 -1405.806169 0.0324 BFGS: 195 09:00:59 -1405.806182 0.0327 BFGS: 196 09:00:59 -1405.803487 0.0331 BFGS: 197 09:00:59 -1405.803840 0.0328 BFGS: 198 09:00:59 -1405.806270 0.0324 BFGS: 199 09:00:59 -1405.806289 0.0326 BFGS: 200 09:00:59 -1405.803599 0.0330 BFGS: 201 09:01:00 -1405.803960 0.0327 BFGS: 202 09:01:00 -1405.806442 0.0322 BFGS: 203 09:01:00 -1405.806479 0.0325 BFGS: 204 09:01:00 -1405.803805 0.0329 BFGS: 205 09:01:00 -1405.804195 0.0326 BFGS: 206 09:01:00 -1405.806872 0.0318 BFGS: 207 09:01:00 -1405.807002 0.0320 BFGS: 208 09:01:01 -1405.804594 0.0323 BFGS: 209 09:01:01 -1405.805229 0.0318 BFGS: 210 09:01:01 -1405.810396 0.0292 BFGS: 211 09:01:01 -1405.812889 0.0266 BFGS: 212 09:01:01 -1405.814785 0.0269 BFGS: 213 09:01:01 -1405.816174 0.0273 BFGS: 214 09:01:01 -1405.817180 0.0275 BFGS: 215 09:01:02 -1405.815382 0.0274 BFGS: 216 09:01:02 -1405.815638 0.0274 BFGS: 217 09:01:02 -1405.815821 0.0278 BFGS: 218 09:01:02 -1405.818273 0.0285 BFGS: 219 09:01:02 -1405.815879 0.0268 BFGS: 220 09:01:02 -1405.815892 0.0264 BFGS: 221 09:01:02 -1405.818268 0.0284 BFGS: 222 09:01:03 -1405.818283 0.0282 BFGS: 223 09:01:03 -1405.815657 0.0252 BFGS: 224 09:01:03 -1405.815909 0.0256 BFGS: 225 09:01:03 -1405.818294 0.0287 BFGS: 226 09:01:03 -1405.818329 0.0282 BFGS: 227 09:01:03 -1405.815679 0.0253 BFGS: 228 09:01:03 -1405.815959 0.0255 BFGS: 229 09:01:04 -1405.818350 0.0287 BFGS: 230 09:01:04 -1405.818398 0.0282 BFGS: 231 09:01:04 -1405.815746 0.0255 BFGS: 232 09:01:04 -1405.816035 0.0255 BFGS: 233 09:01:04 -1405.818445 0.0287 BFGS: 234 09:01:04 -1405.818507 0.0282 BFGS: 235 09:01:05 -1405.815863 0.0255 BFGS: 236 09:01:05 -1405.816165 0.0255 BFGS: 237 09:01:05 -1405.818651 0.0287 BFGS: 238 09:01:05 -1405.818757 0.0282 BFGS: 239 09:01:05 -1405.816158 0.0254 BFGS: 240 09:01:05 -1405.816557 0.0252 BFGS: 241 09:01:05 -1405.819902 0.0287 BFGS: 242 09:01:06 -1405.820680 0.0281 BFGS: 243 09:01:06 -1405.823326 0.0262 BFGS: 244 09:01:06 -1405.825628 0.0245 BFGS: 245 09:01:06 -1405.825274 0.0207 BFGS: 246 09:01:06 -1405.827014 0.0196 BFGS: 247 09:01:06 -1405.828609 0.0184 BFGS: 248 09:01:06 -1405.830088 0.0172 BFGS: 249 09:01:07 -1405.831443 0.0159 BFGS: 250 09:01:07 -1405.832673 0.0146 BFGS: 251 09:01:07 -1405.833776 0.0134 BFGS: 252 09:01:07 -1405.834751 0.0120 BFGS: 253 09:01:07 -1405.835595 0.0107 BFGS: 254 09:01:07 -1405.836309 0.0094 BFGS: 255 09:01:07 -1405.836890 0.0080 BFGS: 256 09:01:08 -1405.837337 0.0067 BFGS: 257 09:01:08 -1405.837649 0.0070 BFGS: 258 09:01:08 -1405.837825 0.0093 BFGS: 259 09:01:08 -1405.837865 0.0115 BFGS: 260 09:01:08 -1405.837766 0.0136 BFGS: 261 09:01:08 -1405.837749 0.0136 BFGS: 262 09:01:08 -1405.837736 0.0137 BFGS: 263 09:01:09 -1405.837724 0.0138 BFGS: 264 09:01:09 -1405.837717 0.0141 BFGS: 265 09:01:09 -1405.837716 0.0139 BFGS: 266 09:01:09 -1405.837717 0.0142 BFGS: 267 09:01:09 -1405.837720 0.0141 BFGS: 268 09:01:09 -1405.837721 0.0142 BFGS: 269 09:01:09 -1405.837722 0.0143 BFGS: 270 09:01:10 -1405.837722 0.0144 BFGS: 271 09:01:10 -1405.837723 0.0144 BFGS: 272 09:01:10 -1405.837723 0.0145 BFGS: 273 09:01:10 -1405.837723 0.0145 BFGS: 274 09:01:10 -1405.837723 0.0145 BFGS: 275 09:01:10 -1405.837723 0.0144 BFGS: 276 09:01:10 -1405.837724 0.0144 BFGS: 277 09:01:11 -1405.837723 0.0145 BFGS: 278 09:01:11 -1405.837723 0.0145 BFGS: 279 09:01:11 -1405.837723 0.0144 BFGS: 280 09:01:11 -1405.837722 0.0144 BFGS: 281 09:01:11 -1405.837722 0.0144 BFGS: 282 09:01:11 -1405.837721 0.0143 BFGS: 283 09:01:12 -1405.837721 0.0142 BFGS: 284 09:01:12 -1405.837721 0.0139 BFGS: 285 09:01:12 -1405.837722 0.0134 BFGS: 286 09:01:12 -1405.837726 0.0128 BFGS: 287 09:01:12 -1405.837733 0.0121 BFGS: 288 09:01:12 -1405.837744 0.0112 BFGS: 289 09:01:12 -1405.837759 0.0100 BFGS: 290 09:01:13 -1405.837780 0.0084 BFGS: 291 09:01:13 -1405.837804 0.0061 BFGS: 292 09:01:13 -1405.837814 0.0038 BFGS: 293 09:01:13 -1405.837776 0.0057 BFGS: 294 09:01:13 -1405.837683 0.0052 BFGS: 295 09:01:13 -1405.837617 0.0020 BFGS: 296 09:01:13 -1405.837607 0.0003 BFGS: 297 09:01:14 -1405.837609 0.0000 BFGS: 298 09:01:14 -1405.837610 0.0000 BFGS: 299 09:01:14 -1405.837610 0.0000 BFGS: 300 09:01:14 -1405.837610 0.0000 BFGS: 301 09:01:14 -1405.837610 0.0000 BFGS: 302 09:01:14 -1405.837610 0.0000 BFGS: 303 09:01:15 -1405.837610 0.0000 BFGS: 304 09:01:15 -1405.837610 0.0000 BFGS: 305 09:01:15 -1405.837610 0.0000 BFGS: 306 09:01:15 -1405.837610 0.0000 BFGS: 307 09:01:15 -1405.837610 0.0000 BFGS: 308 09:01:15 -1405.837610 0.0000 BFGS: 309 09:01:15 -1405.837610 0.0000 BFGS: 310 09:01:16 -1405.837610 0.0000 BFGS: 311 09:01:16 -1405.837610 0.0000 BFGS: 312 09:01:16 -1405.837610 0.0000 BFGS: 313 09:01:16 -1405.837610 0.0000 BFGS: 314 09:01:16 -1405.837610 0.0000 BFGS: 315 09:01:16 -1405.837610 0.0000 BFGS: 316 09:01:16 -1405.837609 0.0000 BFGS: 317 09:01:17 -1405.837609 0.0000 BFGS: 318 09:01:17 -1405.837610 0.0000 BFGS: 319 09:01:17 -1405.837610 0.0000 BFGS: 320 09:01:17 -1405.837610 0.0000 BFGS: 321 09:01:17 -1405.837610 0.0000 BFGS: 322 09:01:17 -1405.837610 0.0000 BFGS: 323 09:01:18 -1405.837610 0.0000 BFGS: 324 09:01:18 -1405.837610 0.0000 BFGS: 325 09:01:18 -1405.837610 0.0000 BFGS: 326 09:01:18 -1405.837610 0.0000 BFGS: 327 09:01:18 -1405.837609 0.0000 BFGS: 328 09:01:18 -1405.837610 0.0000 BFGS: 329 09:01:18 -1405.837610 0.0000 BFGS: 330 09:01:19 -1405.837610 0.0000 BFGS: 331 09:01:19 -1405.837610 0.0000 BFGS: 332 09:01:19 -1405.837610 0.0000 BFGS: 333 09:01:19 -1405.837610 0.0000 BFGS: 334 09:01:19 -1405.837610 0.0000 BFGS: 335 09:01:19 -1405.837610 0.0000 BFGS: 336 09:01:19 -1405.837610 0.0000 BFGS: 337 09:01:20 -1405.837610 0.0000 BFGS: 338 09:01:20 -1405.837610 0.0000 BFGS: 339 09:01:20 -1405.837610 0.0000 BFGS: 340 09:01:20 -1405.837610 0.0000 BFGS: 341 09:01:20 -1405.837610 0.0000 BFGS: 342 09:01:20 -1405.837610 0.0000 BFGS: 343 09:01:21 -1405.837610 0.0000 BFGS: 344 09:01:21 -1405.837609 0.0000 BFGS: 345 09:01:21 -1405.837610 0.0000 BFGS: 346 09:01:21 -1405.837610 0.0000 BFGS: 347 09:01:21 -1405.837610 0.0000 BFGS: 348 09:01:21 -1405.837610 0.0000 BFGS: 349 09:01:21 -1405.837610 0.0000 BFGS: 350 09:01:22 -1405.837610 0.0000 BFGS: 351 09:01:22 -1405.837610 0.0000 BFGS: 352 09:01:22 -1405.837610 0.0000 BFGS: 353 09:01:22 -1405.837610 0.0000 BFGS: 354 09:01:22 -1405.837609 0.0000 BFGS: 355 09:01:22 -1405.837610 0.0000 BFGS: 356 09:01:22 -1405.837610 0.0000 BFGS: 357 09:01:23 -1405.837610 0.0000 BFGS: 358 09:01:23 -1405.837610 0.0000 BFGS: 359 09:01:23 -1405.837610 0.0000 BFGS: 360 09:01:23 -1405.837610 0.0000 BFGS: 361 09:01:23 -1405.837610 0.0000 BFGS: 362 09:01:23 -1405.837610 0.0000 BFGS: 363 09:01:24 -1405.837610 0.0000 BFGS: 364 09:01:24 -1405.837610 0.0000 BFGS: 365 09:01:24 -1405.837610 0.0000 BFGS: 366 09:01:24 -1405.837610 0.0000 BFGS: 367 09:01:24 -1405.837610 0.0000 BFGS: 368 09:01:24 -1405.837610 0.0000 BFGS: 369 09:01:24 -1405.837610 0.0000 BFGS: 370 09:01:25 -1405.837610 0.0000 BFGS: 371 09:01:25 -1405.837610 0.0000 BFGS: 372 09:01:25 -1405.837610 0.0000 BFGS: 373 09:01:25 -1405.837610 0.0000 BFGS: 374 09:01:25 -1405.837610 0.0000 BFGS: 375 09:01:25 -1405.837610 0.0000 BFGS: 376 09:01:25 -1405.837610 0.0000 BFGS: 377 09:01:26 -1405.837610 0.0000 BFGS: 378 09:01:26 -1405.837610 0.0000 BFGS: 379 09:01:26 -1405.837610 0.0000 BFGS: 380 09:01:26 -1405.837610 0.0000 BFGS: 381 09:01:26 -1405.837610 0.0000 BFGS: 382 09:01:26 -1405.837610 0.0000 BFGS: 383 09:01:27 -1405.837610 0.0000 BFGS: 384 09:01:27 -1405.837610 0.0000 BFGS: 385 09:01:27 -1405.837610 0.0000 BFGS: 386 09:01:27 -1405.837610 0.0000 BFGS: 387 09:01:27 -1405.837610 0.0000 BFGS: 388 09:01:27 -1405.837610 0.0000 BFGS: 389 09:01:27 -1405.837610 0.0000 BFGS: 390 09:01:28 -1405.837610 0.0000 BFGS: 391 09:01:28 -1405.837610 0.0000 BFGS: 392 09:01:28 -1405.837610 0.0000 BFGS: 393 09:01:28 -1405.837610 0.0000 BFGS: 394 09:01:28 -1405.837610 0.0000 BFGS: 395 09:01:28 -1405.837610 0.0000 BFGS: 396 09:01:28 -1405.837610 0.0000 BFGS: 397 09:01:29 -1405.837610 0.0000 BFGS: 398 09:01:29 -1405.837610 0.0000 BFGS: 399 09:01:29 -1405.837610 0.0000 BFGS: 400 09:01:29 -1405.837610 0.0000 BFGS: 401 09:01:29 -1405.837610 0.0000 BFGS: 402 09:01:29 -1405.837610 0.0000 BFGS: 403 09:01:29 -1405.837610 0.0000 BFGS: 404 09:01:30 -1405.837610 0.0000 BFGS: 405 09:01:30 -1405.837610 0.0000 BFGS: 406 09:01:30 -1405.837610 0.0000 BFGS: 407 09:01:30 -1405.837610 0.0000 BFGS: 408 09:01:30 -1405.837610 0.0000 BFGS: 409 09:01:30 -1405.837609 0.0000 BFGS: 410 09:01:30 -1405.837610 0.0000 BFGS: 411 09:01:31 -1405.837610 0.0000 BFGS: 412 09:01:31 -1405.837610 0.0000 BFGS: 413 09:01:31 -1405.837610 0.0000 BFGS: 414 09:01:31 -1405.837610 0.0000 BFGS: 415 09:01:31 -1405.837610 0.0000 BFGS: 416 09:01:31 -1405.837610 0.0000 BFGS: 417 09:01:31 -1405.837610 0.0000 BFGS: 418 09:01:32 -1405.837609 0.0000 BFGS: 419 09:01:32 -1405.837610 0.0000 BFGS: 420 09:01:32 -1405.837610 0.0000 BFGS: 421 09:01:32 -1405.837610 0.0000 BFGS: 422 09:01:32 -1405.837610 0.0000 BFGS: 423 09:01:32 -1405.837610 0.0000 BFGS: 424 09:01:32 -1405.837610 0.0000 BFGS: 425 09:01:33 -1405.837610 0.0000 BFGS: 426 09:01:33 -1405.837610 0.0000 BFGS: 427 09:01:33 -1405.837610 0.0000 BFGS: 428 09:01:33 -1405.837609 0.0000 BFGS: 429 09:01:33 -1405.837609 0.0000 BFGS: 430 09:01:33 -1405.837610 0.0000 BFGS: 431 09:01:33 -1405.837610 0.0000 BFGS: 432 09:01:34 -1405.837610 0.0000 BFGS: 433 09:01:34 -1405.837610 0.0000 BFGS: 434 09:01:34 -1405.837609 0.0000 BFGS: 435 09:01:34 -1405.837609 0.0000 BFGS: 436 09:01:34 -1405.837610 0.0000 BFGS: 437 09:01:34 -1405.837610 0.0000 BFGS: 438 09:01:34 -1405.837610 0.0000 BFGS: 439 09:01:35 -1405.837609 0.0000 BFGS: 440 09:01:35 -1405.837609 0.0000 BFGS: 441 09:01:35 -1405.837610 0.0000 BFGS: 442 09:01:35 -1405.837610 0.0000 BFGS: 443 09:01:35 -1405.837610 0.0000 BFGS: 444 09:01:35 -1405.837610 0.0000 BFGS: 445 09:01:35 -1405.837610 0.0000 BFGS: 446 09:01:36 -1405.837610 0.0000 BFGS: 447 09:01:36 -1405.837610 0.0000 BFGS: 448 09:01:36 -1405.837609 0.0000 BFGS: 449 09:01:36 -1405.837610 0.0000 BFGS: 450 09:01:36 -1405.837610 0.0000 BFGS: 451 09:01:36 -1405.837610 0.0000 BFGS: 452 09:01:36 -1405.837610 0.0000 BFGS: 453 09:01:37 -1405.837609 0.0000 BFGS: 454 09:01:37 -1405.837610 0.0000 BFGS: 455 09:01:37 -1405.837610 0.0000 BFGS: 456 09:01:37 -1405.837610 0.0000 BFGS: 457 09:01:37 -1405.837610 0.0000 BFGS: 458 09:01:37 -1405.837610 0.0000 BFGS: 459 09:01:38 -1405.837610 0.0000 BFGS: 460 09:01:38 -1405.837610 0.0000 BFGS: 461 09:01:38 -1405.837610 0.0000 BFGS: 462 09:01:38 -1405.837609 0.0000 BFGS: 463 09:01:38 -1405.837610 0.0000 BFGS: 464 09:01:38 -1405.837610 0.0000 BFGS: 465 09:01:38 -1405.837610 0.0000 BFGS: 466 09:01:39 -1405.837609 0.0000 BFGS: 467 09:01:39 -1405.837610 0.0000 BFGS: 468 09:01:39 -1405.837609 0.0000 BFGS: 469 09:01:39 -1405.837610 0.0000 BFGS: 470 09:01:39 -1405.837609 0.0000 BFGS: 471 09:01:39 -1405.837609 0.0000 BFGS: 472 09:01:39 -1405.837610 0.0000 BFGS: 473 09:01:40 -1405.837610 0.0000 BFGS: 474 09:01:40 -1405.837609 0.0000 BFGS: 475 09:01:40 -1405.837610 0.0000 BFGS: 476 09:01:40 -1405.837609 0.0000 BFGS: 477 09:01:40 -1405.837610 0.0000 BFGS: 478 09:01:40 -1405.837610 0.0000 BFGS: 479 09:01:40 -1405.837609 0.0000 BFGS: 480 09:01:40 -1405.837610 0.0000 BFGS: 481 09:01:41 -1405.837610 0.0000 BFGS: 482 09:01:41 -1405.837610 0.0000 BFGS: 483 09:01:41 -1405.837609 0.0000 BFGS: 484 09:01:41 -1405.837610 0.0000 BFGS: 485 09:01:41 -1405.837610 0.0000 BFGS: 486 09:01:41 -1405.837610 0.0000 BFGS: 487 09:01:41 -1405.837610 0.0000 BFGS: 488 09:01:42 -1405.837610 0.0000 BFGS: 489 09:01:42 -1405.837610 0.0000 BFGS: 490 09:01:42 -1405.837610 0.0000 BFGS: 491 09:01:42 -1405.837610 0.0000 BFGS: 492 09:01:42 -1405.837610 0.0000 BFGS: 493 09:01:42 -1405.837610 0.0000 BFGS: 494 09:01:42 -1405.837610 0.0000 BFGS: 495 09:01:43 -1405.837610 0.0000 BFGS: 496 09:01:43 -1405.837610 0.0000 BFGS: 497 09:01:43 -1405.837610 0.0000 BFGS: 498 09:01:43 -1405.837610 0.0000 BFGS: 499 09:01:43 -1405.837610 0.0000 BFGS: 500 09:01:43 -1405.837610 0.0000 BFGS: 501 09:01:43 -1405.837610 0.0000 BFGS: 502 09:01:44 -1405.837610 0.0000 BFGS: 503 09:01:44 -1405.837609 0.0000 BFGS: 504 09:01:44 -1405.837610 0.0000 BFGS: 505 09:01:44 -1405.837610 0.0000 BFGS: 506 09:01:44 -1405.837610 0.0000 BFGS: 507 09:01:44 -1405.837610 0.0000 BFGS: 508 09:01:44 -1405.837610 0.0000 BFGS: 509 09:01:45 -1405.837610 0.0000 BFGS: 510 09:01:45 -1405.837610 0.0000 BFGS: 511 09:01:45 -1405.837609 0.0000 BFGS: 512 09:01:45 -1405.837610 0.0000 BFGS: 513 09:01:45 -1405.837610 0.0000 BFGS: 514 09:01:45 -1405.837609 0.0000 BFGS: 515 09:01:46 -1405.837609 0.0000 BFGS: 516 09:01:46 -1405.837610 0.0000 BFGS: 517 09:01:46 -1405.837610 0.0000 BFGS: 518 09:01:46 -1405.837610 0.0000 Minimization converged after 518 steps. Maximum force component: 9.369768219245304e-09 eV/Angstrom Maximum stress component: 3.0866451377625197e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 3.38147738e-01 1.33315617e-34] [0.00000000e+00 6.61852262e-01 1.63174171e-34] [1.42529451e-35 8.38147738e-01 5.00000000e-01] [0.00000000e+00 1.61852262e-01 5.00000000e-01] [5.00000000e-01 3.38147738e-01 5.00000000e-01] [5.00000000e-01 6.61852262e-01 5.00000000e-01] [5.00000000e-01 8.38147738e-01 1.87989518e-34] [5.00000000e-01 1.61852262e-01 1.38747692e-34] [3.61321523e-36 0.00000000e+00 1.41333714e-01] [0.00000000e+00 0.00000000e+00 8.58666286e-01] [4.83618532e-35 5.00000000e-01 6.41333714e-01] [0.00000000e+00 5.00000000e-01 3.58666286e-01] [5.00000000e-01 1.93435016e-34 6.41333714e-01] [5.00000000e-01 3.37787704e-35 3.58666286e-01] [5.00000000e-01 5.00000000e-01 1.41333714e-01] [5.00000000e-01 5.00000000e-01 8.58666286e-01] [9.62996954e-37 8.04893464e-01 1.04045801e-01] [2.00644318e-36 1.95106536e-01 1.04045801e-01] [0.00000000e+00 8.04893464e-01 8.95954199e-01] [1.03694090e-36 1.95106536e-01 8.95954199e-01] [2.06696354e-36 3.04893464e-01 6.04045801e-01] [0.00000000e+00 6.95106536e-01 6.04045801e-01] [1.03098654e-36 3.04893464e-01 3.95954199e-01] [1.08536866e-36 6.95106536e-01 3.95954199e-01] [5.00000000e-01 8.04893464e-01 6.04045801e-01] [5.00000000e-01 1.95106536e-01 6.04045801e-01] [5.00000000e-01 8.04893464e-01 3.95954199e-01] [5.00000000e-01 1.95106536e-01 3.95954199e-01] [5.00000000e-01 3.04893464e-01 1.04045801e-01] [5.00000000e-01 6.95106536e-01 1.04045801e-01] [5.00000000e-01 3.04893464e-01 8.95954199e-01] [5.00000000e-01 6.95106536e-01 8.95954199e-01] [8.45376311e-01 7.10056736e-38 2.95384849e-01] [1.54623689e-01 2.72751952e-37 2.95384849e-01] [1.54623689e-01 0.00000000e+00 7.04615151e-01] [8.45376311e-01 0.00000000e+00 7.04615151e-01] [8.45376311e-01 5.00000000e-01 7.95384849e-01] [1.54623689e-01 5.00000000e-01 7.95384849e-01] [1.54623689e-01 5.00000000e-01 2.04615151e-01] [8.45376311e-01 5.00000000e-01 2.04615151e-01] [3.45376311e-01 1.15550121e-36 7.95384849e-01] [6.54623689e-01 0.00000000e+00 7.95384849e-01] [6.54623689e-01 0.00000000e+00 2.04615151e-01] [3.45376311e-01 5.41731010e-37 2.04615151e-01] [3.45376311e-01 5.00000000e-01 2.95384849e-01] [6.54623689e-01 5.00000000e-01 2.95384849e-01] [6.54623689e-01 5.00000000e-01 7.04615151e-01] [3.45376311e-01 5.00000000e-01 7.04615151e-01] [8.02694123e-01 8.16968801e-01 3.04059085e-01] [1.97305877e-01 1.83031199e-01 3.04059085e-01] [1.97305877e-01 8.16968801e-01 6.95940915e-01] [8.02694123e-01 1.83031199e-01 6.95940915e-01] [8.02694123e-01 3.16968801e-01 8.04059085e-01] [1.97305877e-01 6.83031199e-01 8.04059085e-01] [1.97305877e-01 3.16968801e-01 1.95940915e-01] [8.02694123e-01 6.83031199e-01 1.95940915e-01] [3.02694123e-01 8.16968801e-01 8.04059085e-01] [6.97305877e-01 1.83031199e-01 8.04059085e-01] [6.97305877e-01 8.16968801e-01 1.95940915e-01] [3.02694123e-01 1.83031199e-01 1.95940915e-01] [3.02694123e-01 3.16968801e-01 3.04059085e-01] [6.97305877e-01 6.83031199e-01 3.04059085e-01] [6.97305877e-01 3.16968801e-01 6.95940915e-01] [3.02694123e-01 6.83031199e-01 6.95940915e-01] [1.97305877e-01 1.83031199e-01 6.95940915e-01] [8.02694123e-01 8.16968801e-01 6.95940915e-01] [8.02694123e-01 1.83031199e-01 3.04059085e-01] [1.97305877e-01 8.16968801e-01 3.04059085e-01] [1.97305877e-01 6.83031199e-01 1.95940915e-01] [8.02694123e-01 3.16968801e-01 1.95940915e-01] [8.02694123e-01 6.83031199e-01 8.04059085e-01] [1.97305877e-01 3.16968801e-01 8.04059085e-01] [6.97305877e-01 1.83031199e-01 1.95940915e-01] [3.02694123e-01 8.16968801e-01 1.95940915e-01] [3.02694123e-01 1.83031199e-01 8.04059085e-01] [6.97305877e-01 8.16968801e-01 8.04059085e-01] [6.97305877e-01 6.83031199e-01 6.95940915e-01] [3.02694123e-01 3.16968801e-01 6.95940915e-01] [3.02694123e-01 6.83031199e-01 3.04059085e-01] [6.97305877e-01 3.16968801e-01 3.04059085e-01] [9.26605338e-01 3.66778455e-01 7.24461934e-01] [7.33946618e-02 6.33221545e-01 7.24461934e-01] [7.33946618e-02 3.66778455e-01 2.75538066e-01] [9.26605338e-01 6.33221545e-01 2.75538066e-01] [9.26605338e-01 8.66778455e-01 2.24461934e-01] [7.33946618e-02 1.33221545e-01 2.24461934e-01] [7.33946618e-02 8.66778455e-01 7.75538066e-01] [9.26605338e-01 1.33221545e-01 7.75538066e-01] [4.26605338e-01 3.66778455e-01 2.24461934e-01] [5.73394662e-01 6.33221545e-01 2.24461934e-01] [5.73394662e-01 3.66778455e-01 7.75538066e-01] [4.26605338e-01 6.33221545e-01 7.75538066e-01] [4.26605338e-01 8.66778455e-01 7.24461934e-01] [5.73394662e-01 1.33221545e-01 7.24461934e-01] [5.73394662e-01 8.66778455e-01 2.75538066e-01] [4.26605338e-01 1.33221545e-01 2.75538066e-01] [7.33946618e-02 6.33221545e-01 2.75538066e-01] [9.26605338e-01 3.66778455e-01 2.75538066e-01] [9.26605338e-01 6.33221545e-01 7.24461934e-01] [7.33946618e-02 3.66778455e-01 7.24461934e-01] [7.33946618e-02 1.33221545e-01 7.75538066e-01] [9.26605338e-01 8.66778455e-01 7.75538066e-01] [9.26605338e-01 1.33221545e-01 2.24461934e-01] [7.33946618e-02 8.66778455e-01 2.24461934e-01] [5.73394662e-01 6.33221545e-01 7.75538066e-01] [4.26605338e-01 3.66778455e-01 7.75538066e-01] [4.26605338e-01 6.33221545e-01 2.24461934e-01] [5.73394662e-01 3.66778455e-01 2.24461934e-01] [5.73394662e-01 1.33221545e-01 2.75538066e-01] [4.26605338e-01 8.66778455e-01 2.75538066e-01] [4.26605338e-01 1.33221545e-01 7.24461934e-01] [5.73394662e-01 8.66778455e-01 7.24461934e-01] [9.28272854e-01 3.68963719e-01 8.72656744e-01] [7.17271460e-02 6.31036281e-01 8.72656744e-01] [7.17271460e-02 3.68963719e-01 1.27343256e-01] [9.28272854e-01 6.31036281e-01 1.27343256e-01] [9.28272854e-01 8.68963719e-01 3.72656744e-01] [7.17271460e-02 1.31036281e-01 3.72656744e-01] [7.17271460e-02 8.68963719e-01 6.27343256e-01] [9.28272854e-01 1.31036281e-01 6.27343256e-01] [4.28272854e-01 3.68963719e-01 3.72656744e-01] [5.71727146e-01 6.31036281e-01 3.72656744e-01] [5.71727146e-01 3.68963719e-01 6.27343256e-01] [4.28272854e-01 6.31036281e-01 6.27343256e-01] [4.28272854e-01 8.68963719e-01 8.72656744e-01] [5.71727146e-01 1.31036281e-01 8.72656744e-01] [5.71727146e-01 8.68963719e-01 1.27343256e-01] [4.28272854e-01 1.31036281e-01 1.27343256e-01] [7.17271460e-02 6.31036281e-01 1.27343256e-01] [9.28272854e-01 3.68963719e-01 1.27343256e-01] [9.28272854e-01 6.31036281e-01 8.72656744e-01] [7.17271460e-02 3.68963719e-01 8.72656744e-01] [7.17271460e-02 1.31036281e-01 6.27343256e-01] [9.28272854e-01 8.68963719e-01 6.27343256e-01] [9.28272854e-01 1.31036281e-01 3.72656744e-01] [7.17271460e-02 8.68963719e-01 3.72656744e-01] [5.71727146e-01 6.31036281e-01 6.27343256e-01] [4.28272854e-01 3.68963719e-01 6.27343256e-01] [4.28272854e-01 6.31036281e-01 3.72656744e-01] [5.71727146e-01 3.68963719e-01 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6.71845152e-01] [5.00000000e-01 8.86172566e-01 3.28154848e-01] [5.00000000e-01 1.13827434e-01 3.28154848e-01] [8.76222930e-01 3.87541215e-01 7.99082338e-01] [1.23777070e-01 6.12458785e-01 7.99082338e-01] [1.23777070e-01 3.87541215e-01 2.00917662e-01] [8.76222930e-01 6.12458785e-01 2.00917662e-01] [8.76222930e-01 8.87541215e-01 2.99082338e-01] [1.23777070e-01 1.12458785e-01 2.99082338e-01] [1.23777070e-01 8.87541215e-01 7.00917662e-01] [8.76222930e-01 1.12458785e-01 7.00917662e-01] [3.76222930e-01 3.87541215e-01 2.99082338e-01] [6.23777070e-01 6.12458785e-01 2.99082338e-01] [6.23777070e-01 3.87541215e-01 7.00917662e-01] [3.76222930e-01 6.12458785e-01 7.00917662e-01] [3.76222930e-01 8.87541215e-01 7.99082338e-01] [6.23777070e-01 1.12458785e-01 7.99082338e-01] [6.23777070e-01 8.87541215e-01 2.00917662e-01] [3.76222930e-01 1.12458785e-01 2.00917662e-01] [1.23777070e-01 6.12458785e-01 2.00917662e-01] [8.76222930e-01 3.87541215e-01 2.00917662e-01] [8.76222930e-01 6.12458785e-01 7.99082338e-01] [1.23777070e-01 3.87541215e-01 7.99082338e-01] [1.23777070e-01 1.12458785e-01 7.00917662e-01] [8.76222930e-01 8.87541215e-01 7.00917662e-01] [8.76222930e-01 1.12458785e-01 2.99082338e-01] [1.23777070e-01 8.87541215e-01 2.99082338e-01] [6.23777070e-01 6.12458785e-01 7.00917662e-01] [3.76222930e-01 3.87541215e-01 7.00917662e-01] [3.76222930e-01 6.12458785e-01 2.99082338e-01] [6.23777070e-01 3.87541215e-01 2.99082338e-01] [6.23777070e-01 1.12458785e-01 2.00917662e-01] [3.76222930e-01 8.87541215e-01 2.00917662e-01] [3.76222930e-01 1.12458785e-01 7.99082338e-01] [6.23777070e-01 8.87541215e-01 7.99082338e-01]] cellpar = Cell([[17.618017137268954, -2.7900658064497247e-37, 0.0], [2.1869174015841566e-37, 13.371798132235163, 0.0], [0.0, 0.0, 17.61313456730779]]) forces = [[-5.02579124e-47 -3.07299516e-09 0.00000000e+00] [ 5.02579124e-47 3.07299516e-09 0.00000000e+00] [-5.02579124e-47 -3.07299516e-09 0.00000000e+00] [ 5.02579124e-47 3.07299516e-09 0.00000000e+00] [-5.02579124e-47 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1.85630315e-09] [ 4.72577056e-09 -2.53634097e-09 -1.85630315e-09] [-4.72577056e-09 2.53634097e-09 -1.85630315e-09] [-4.72577056e-09 -2.53634097e-09 1.85630315e-09] [ 4.72577056e-09 2.53634097e-09 1.85630315e-09] [ 4.72577056e-09 -2.53634097e-09 -1.85630315e-09] [-4.72577056e-09 2.53634097e-09 -1.85630315e-09] [-4.72577056e-09 -2.53634097e-09 1.85630315e-09] [ 4.72577056e-09 2.53634097e-09 1.85630315e-09] [ 4.72577056e-09 -2.53634097e-09 -1.85630315e-09] [-4.72577056e-09 2.53634097e-09 -1.85630315e-09] [ 4.72577056e-09 2.53634097e-09 -1.85630315e-09] [-4.72577056e-09 -2.53634097e-09 -1.85630315e-09] [-4.72577056e-09 2.53634097e-09 1.85630315e-09] [ 4.72577056e-09 -2.53634097e-09 1.85630315e-09] [ 4.72577056e-09 2.53634097e-09 -1.85630315e-09] [-4.72577056e-09 -2.53634097e-09 -1.85630315e-09] [-4.72577056e-09 2.53634097e-09 1.85630315e-09] [ 4.72577056e-09 -2.53634097e-09 1.85630315e-09] [ 4.72577056e-09 2.53634097e-09 -1.85630315e-09] [-4.72577056e-09 -2.53634097e-09 -1.85630315e-09] 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-9.49760355e-10 3.93240073e-09] [-1.08662251e-09 9.49760355e-10 3.93240073e-09] [ 1.08662251e-09 9.49760355e-10 3.93240073e-09] [-1.08662251e-09 -9.49760355e-10 3.93240073e-09] [-1.08662251e-09 9.49760355e-10 -3.93240073e-09] [ 1.08662251e-09 -9.49760355e-10 -3.93240073e-09] [ 1.08662251e-09 9.49760355e-10 3.93240073e-09] [-1.08662251e-09 -9.49760355e-10 3.93240073e-09] [-1.08662251e-09 9.49760355e-10 -3.93240073e-09] [ 1.08662251e-09 -9.49760355e-10 -3.93240073e-09] [ 1.08662251e-09 9.49760355e-10 3.93240073e-09] [-1.08662251e-09 -9.49760355e-10 3.93240073e-09] [-1.08662251e-09 9.49760355e-10 -3.93240073e-09] [ 1.08662251e-09 -9.49760355e-10 -3.93240073e-09] [ 1.08662251e-09 9.49760355e-10 3.93240073e-09] [-1.08662251e-09 -9.49760355e-10 3.93240073e-09] [-1.08662251e-09 9.49760355e-10 -3.93240073e-09] [ 1.08662251e-09 -9.49760355e-10 -3.93240073e-09] [ 2.18599233e-23 -1.55543796e-24 -3.41466643e-24] [-3.39182939e-62 -2.07391728e-24 -1.59351100e-24] [ 1.09299617e-23 8.64132201e-25 -1.59351100e-24] [ 5.46498083e-24 6.91305761e-25 2.27644429e-25] [-1.82166028e-23 -1.20978508e-24 -6.82933286e-25] [-3.64332055e-24 -6.91305761e-25 -6.82933286e-25] [-3.64332055e-24 1.20978508e-24 -1.13822214e-24] [-3.64332055e-23 2.07391728e-24 -1.59351100e-24] [ 1.53239744e-46 9.36976822e-09 -2.28796598e-09] [-1.53239744e-46 -9.36976822e-09 -2.28796598e-09] [ 1.53239744e-46 9.36976822e-09 2.28796598e-09] [-1.53239744e-46 -9.36976822e-09 2.28796598e-09] [ 1.53239744e-46 9.36976822e-09 -2.28796598e-09] [-1.53239744e-46 -9.36976822e-09 -2.28796598e-09] [ 1.53239744e-46 9.36976822e-09 2.28796598e-09] [-1.53239744e-46 -9.36976822e-09 2.28796598e-09] [ 1.53239744e-46 9.36976822e-09 -2.28796598e-09] [-1.53239744e-46 -9.36976822e-09 -2.28796598e-09] [ 1.53239744e-46 9.36976822e-09 2.28796598e-09] [-1.53239744e-46 -9.36976822e-09 2.28796598e-09] [ 1.53239744e-46 9.36976822e-09 -2.28796598e-09] [-1.53239744e-46 -9.36976822e-09 -2.28796598e-09] [ 1.53239744e-46 9.36976822e-09 2.28796598e-09] [-1.53239744e-46 -9.36976822e-09 2.28796598e-09] [ 1.11668822e-46 6.82793481e-09 1.49877985e-09] [-1.11668822e-46 -6.82793481e-09 1.49877985e-09] [ 1.11668822e-46 6.82793481e-09 -1.49877985e-09] [-1.11668822e-46 -6.82793481e-09 -1.49877985e-09] [ 1.11668822e-46 6.82793481e-09 1.49877985e-09] [-1.11668822e-46 -6.82793481e-09 1.49877985e-09] [ 1.11668822e-46 6.82793481e-09 -1.49877985e-09] [-1.11668822e-46 -6.82793481e-09 -1.49877985e-09] [ 1.11668822e-46 6.82793481e-09 1.49877985e-09] [-1.11668822e-46 -6.82793481e-09 1.49877985e-09] [ 1.11668822e-46 6.82793481e-09 -1.49877985e-09] [-1.11668822e-46 -6.82793481e-09 -1.49877985e-09] [ 1.11668822e-46 6.82793481e-09 1.49877985e-09] [-1.11668822e-46 -6.82793481e-09 1.49877985e-09] [ 1.11668822e-46 6.82793481e-09 -1.49877985e-09] [-1.11668822e-46 -6.82793481e-09 -1.49877985e-09] [-1.60143058e-09 -2.56831323e-09 5.08784008e-09] [ 1.60143058e-09 2.56831323e-09 5.08784008e-09] [ 1.60143058e-09 -2.56831323e-09 -5.08784008e-09] [-1.60143058e-09 2.56831323e-09 -5.08784008e-09] [-1.60143058e-09 -2.56831323e-09 5.08784008e-09] [ 1.60143058e-09 2.56831323e-09 5.08784008e-09] [ 1.60143058e-09 -2.56831323e-09 -5.08784008e-09] [-1.60143058e-09 2.56831323e-09 -5.08784008e-09] [-1.60143058e-09 -2.56831323e-09 5.08784008e-09] [ 1.60143058e-09 2.56831323e-09 5.08784008e-09] [ 1.60143058e-09 -2.56831323e-09 -5.08784008e-09] [-1.60143058e-09 2.56831323e-09 -5.08784008e-09] [-1.60143058e-09 -2.56831323e-09 5.08784008e-09] [ 1.60143058e-09 2.56831323e-09 5.08784008e-09] [ 1.60143058e-09 -2.56831323e-09 -5.08784008e-09] [-1.60143058e-09 2.56831323e-09 -5.08784008e-09] [ 1.60143058e-09 2.56831323e-09 -5.08784008e-09] [-1.60143058e-09 -2.56831323e-09 -5.08784008e-09] [-1.60143058e-09 2.56831323e-09 5.08784008e-09] [ 1.60143058e-09 -2.56831323e-09 5.08784008e-09] [ 1.60143058e-09 2.56831323e-09 -5.08784008e-09] [-1.60143058e-09 -2.56831323e-09 -5.08784008e-09] [-1.60143058e-09 2.56831323e-09 5.08784008e-09] [ 1.60143058e-09 -2.56831323e-09 5.08784008e-09] [ 1.60143058e-09 2.56831323e-09 -5.08784008e-09] [-1.60143058e-09 -2.56831323e-09 -5.08784008e-09] [-1.60143058e-09 2.56831323e-09 5.08784008e-09] [ 1.60143058e-09 -2.56831323e-09 5.08784008e-09] [ 1.60143058e-09 2.56831323e-09 -5.08784008e-09] [-1.60143058e-09 -2.56831323e-09 -5.08784008e-09] [-1.60143058e-09 2.56831323e-09 5.08784008e-09] [ 1.60143058e-09 -2.56831323e-09 5.08784008e-09]] stress = [-9.88621091e-12 -3.08664514e-11 -2.04191047e-11 0.00000000e+00 0.00000000e+00 1.67426269e-33] energy per atom = -6.4125008305160645 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0