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_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_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 15:52:00 -111.222337 0.650574 BFGS: 1 15:52:00 -111.282757 0.556190 BFGS: 2 15:52:01 -111.422585 0.234215 BFGS: 3 15:52:01 -111.437511 0.230060 BFGS: 4 15:52:01 -111.516535 0.142798 BFGS: 5 15:52:02 -111.529073 0.135490 BFGS: 6 15:52:02 -111.542836 0.127368 BFGS: 7 15:52:02 -111.552849 0.130660 BFGS: 8 15:52:03 -111.562298 0.132374 BFGS: 9 15:52:03 -111.568448 0.131859 BFGS: 10 15:52:03 -111.578457 0.130205 BFGS: 11 15:52:04 -111.594482 0.154665 BFGS: 12 15:52:04 -111.614382 0.145776 BFGS: 13 15:52:04 -111.631314 0.182295 BFGS: 14 15:52:05 -111.644563 0.183229 BFGS: 15 15:52:05 -111.659937 0.141773 BFGS: 16 15:52:05 -111.677418 0.149777 BFGS: 17 15:52:05 -111.693982 0.141934 BFGS: 18 15:52:06 -111.706969 0.137325 BFGS: 19 15:52:07 -111.715396 0.132499 BFGS: 20 15:52:07 -111.724747 0.126072 BFGS: 21 15:52:07 -111.737501 0.134601 BFGS: 22 15:52:07 -111.751151 0.137497 BFGS: 23 15:52:08 -111.765435 0.141164 BFGS: 24 15:52:08 -111.779649 0.139170 BFGS: 25 15:52:08 -111.793476 0.150703 BFGS: 26 15:52:08 -111.806850 0.151287 BFGS: 27 15:52:09 -111.819894 0.138137 BFGS: 28 15:52:09 -111.832595 0.111620 BFGS: 29 15:52:09 -111.844733 0.103686 BFGS: 30 15:52:09 -111.856097 0.111942 BFGS: 31 15:52:10 -111.864469 0.099808 BFGS: 32 15:52:10 -111.875131 0.112280 BFGS: 33 15:52:10 -111.884923 0.100623 BFGS: 34 15:52:10 -111.893956 0.110816 BFGS: 35 15:52:10 -111.900540 0.113358 BFGS: 36 15:52:11 -111.905500 0.111069 BFGS: 37 15:52:11 -111.910491 0.105065 BFGS: 38 15:52:11 -111.916617 0.090610 BFGS: 39 15:52:11 -111.922928 0.093066 BFGS: 40 15:52:12 -111.928380 0.101336 BFGS: 41 15:52:12 -111.933603 0.104383 BFGS: 42 15:52:12 -111.940500 0.105525 BFGS: 43 15:52:12 -111.949756 0.101715 BFGS: 44 15:52:13 -111.958497 0.112584 BFGS: 45 15:52:13 -111.965765 0.104375 BFGS: 46 15:52:13 -111.972255 0.079719 BFGS: 47 15:52:13 -111.977758 0.075929 BFGS: 48 15:52:14 -111.982865 0.076951 BFGS: 49 15:52:14 -111.986581 0.077444 BFGS: 50 15:52:14 -111.989475 0.079571 BFGS: 51 15:52:15 -111.992490 0.081159 BFGS: 52 15:52:16 -111.996080 0.077507 BFGS: 53 15:52:17 -111.999827 0.064114 BFGS: 54 15:52:17 -112.003154 0.071433 BFGS: 55 15:52:17 -112.006271 0.066839 BFGS: 56 15:52:17 -112.009678 0.075761 BFGS: 57 15:52:17 -112.013034 0.070287 BFGS: 58 15:52:18 -112.015637 0.062554 BFGS: 59 15:52:18 -112.017777 0.064340 BFGS: 60 15:52:18 -112.020427 0.073607 BFGS: 61 15:52:19 -112.024412 0.084365 BFGS: 62 15:52:21 -112.029293 0.084528 BFGS: 63 15:52:22 -112.033515 0.070058 BFGS: 64 15:52:24 -112.036817 0.064147 BFGS: 65 15:52:25 -112.040122 0.065248 BFGS: 66 15:52:26 -112.043760 0.071235 BFGS: 67 15:52:27 -112.047498 0.073262 BFGS: 68 15:52:28 -112.050459 0.066500 BFGS: 69 15:52:29 -112.052821 0.052709 BFGS: 70 15:52:29 -112.055111 0.047663 BFGS: 71 15:52:29 -112.056959 0.033065 BFGS: 72 15:52:29 -112.058144 0.036695 BFGS: 73 15:52:29 -112.059045 0.034455 BFGS: 74 15:52:29 -112.060071 0.030311 BFGS: 75 15:52:29 -112.061094 0.022889 BFGS: 76 15:52:30 -112.061646 0.021908 BFGS: 77 15:52:30 -112.061927 0.021216 BFGS: 78 15:52:30 -112.062191 0.020830 BFGS: 79 15:52:30 -112.062527 0.020904 BFGS: 80 15:52:30 -112.062845 0.021548 BFGS: 81 15:52:31 -112.063101 0.022448 BFGS: 82 15:52:31 -112.063348 0.023284 BFGS: 83 15:52:31 -112.063655 0.023975 BFGS: 84 15:52:31 -112.063982 0.024236 BFGS: 85 15:52:31 -112.064236 0.024018 BFGS: 86 15:52:31 -112.064410 0.023701 BFGS: 87 15:52:31 -112.064581 0.023549 BFGS: 88 15:52:32 -112.064793 0.023724 BFGS: 89 15:52:32 -112.065024 0.024311 BFGS: 90 15:52:32 -112.065243 0.025080 BFGS: 91 15:52:32 -112.065471 0.025733 BFGS: 92 15:52:32 -112.065749 0.026054 BFGS: 93 15:52:32 -112.066062 0.025762 BFGS: 94 15:52:33 -112.066345 0.024899 BFGS: 95 15:52:33 -112.066592 0.023887 BFGS: 96 15:52:33 -112.066874 0.023030 BFGS: 97 15:52:33 -112.067253 0.022084 BFGS: 98 15:52:33 -112.067682 0.026472 BFGS: 99 15:52:33 -112.068060 0.028622 BFGS: 100 15:52:34 -112.068395 0.030369 BFGS: 101 15:52:34 -112.068812 0.035837 BFGS: 102 15:52:34 -112.069441 0.037093 BFGS: 103 15:52:34 -112.070299 0.034918 BFGS: 104 15:52:35 -112.071135 0.040210 BFGS: 105 15:52:35 -112.071973 0.037076 BFGS: 106 15:52:36 -112.072782 0.035263 BFGS: 107 15:52:36 -112.073551 0.031365 BFGS: 108 15:52:37 -112.074204 0.030529 BFGS: 109 15:52:38 -112.074766 0.031696 BFGS: 110 15:52:39 -112.075282 0.026940 BFGS: 111 15:52:39 -112.075790 0.019773 BFGS: 112 15:52:39 -112.076256 0.016590 BFGS: 113 15:52:39 -112.076573 0.018792 BFGS: 114 15:52:40 -112.076777 0.015092 BFGS: 115 15:52:41 -112.076986 0.014787 BFGS: 116 15:52:42 -112.077279 0.017454 BFGS: 117 15:52:43 -112.077617 0.018102 BFGS: 118 15:52:43 -112.077894 0.015884 BFGS: 119 15:52:44 -112.078086 0.014832 BFGS: 120 15:52:45 -112.078253 0.015301 BFGS: 121 15:52:46 -112.078430 0.012972 BFGS: 122 15:52:46 -112.078587 0.015422 BFGS: 123 15:52:48 -112.078702 0.014229 BFGS: 124 15:52:49 -112.078795 0.009667 BFGS: 125 15:52:51 -112.078880 0.009986 BFGS: 126 15:52:52 -112.078948 0.011705 BFGS: 127 15:52:53 -112.078995 0.011485 BFGS: 128 15:52:54 -112.079036 0.009907 BFGS: 129 15:52:55 -112.079086 0.007562 BFGS: 130 15:52:55 -112.079139 0.008074 BFGS: 131 15:52:55 -112.079183 0.007664 BFGS: 132 15:52:56 -112.079217 0.007968 BFGS: 133 15:52:56 -112.079246 0.006880 BFGS: 134 15:52:56 -112.079273 0.005180 BFGS: 135 15:52:56 -112.079292 0.005302 BFGS: 136 15:52:56 -112.079304 0.005333 BFGS: 137 15:52:56 -112.079314 0.005324 BFGS: 138 15:52:57 -112.079326 0.005301 BFGS: 139 15:52:57 -112.079336 0.005289 BFGS: 140 15:52:57 -112.079343 0.005298 BFGS: 141 15:52:57 -112.079350 0.005314 BFGS: 142 15:52:58 -112.079361 0.005326 BFGS: 143 15:52:58 -112.079376 0.005359 BFGS: 144 15:52:58 -112.079393 0.005989 BFGS: 145 15:52:58 -112.079409 0.005645 BFGS: 146 15:52:58 -112.079425 0.005046 BFGS: 147 15:52:59 -112.079444 0.004925 BFGS: 148 15:52:59 -112.079466 0.004803 BFGS: 149 15:52:59 -112.079488 0.004915 BFGS: 150 15:52:59 -112.079509 0.006241 BFGS: 151 15:52:59 -112.079534 0.006808 BFGS: 152 15:53:00 -112.079568 0.006429 BFGS: 153 15:53:00 -112.079610 0.007183 BFGS: 154 15:53:00 -112.079649 0.009034 BFGS: 155 15:53:01 -112.079685 0.008771 BFGS: 156 15:53:01 -112.079727 0.009798 BFGS: 157 15:53:01 -112.079782 0.010305 BFGS: 158 15:53:01 -112.079840 0.009158 BFGS: 159 15:53:01 -112.079885 0.006822 BFGS: 160 15:53:02 -112.079917 0.006856 BFGS: 161 15:53:02 -112.079946 0.006241 BFGS: 162 15:53:02 -112.079971 0.005282 BFGS: 163 15:53:02 -112.079989 0.003605 BFGS: 164 15:53:02 -112.079999 0.003003 BFGS: 165 15:53:03 -112.080007 0.002747 BFGS: 166 15:53:03 -112.080015 0.003398 BFGS: 167 15:53:03 -112.080023 0.003775 BFGS: 168 15:53:03 -112.080030 0.003038 BFGS: 169 15:53:04 -112.080036 0.002443 BFGS: 170 15:53:04 -112.080042 0.002219 BFGS: 171 15:53:04 -112.080047 0.001862 BFGS: 172 15:53:04 -112.080050 0.001592 BFGS: 173 15:53:04 -112.080052 0.001670 BFGS: 174 15:53:05 -112.080053 0.001438 BFGS: 175 15:53:05 -112.080055 0.001020 BFGS: 176 15:53:05 -112.080055 0.000784 BFGS: 177 15:53:05 -112.080056 0.000699 BFGS: 178 15:53:05 -112.080056 0.000484 BFGS: 179 15:53:06 -112.080056 0.000490 BFGS: 180 15:53:06 -112.080056 0.000375 BFGS: 181 15:53:06 -112.080056 0.000236 BFGS: 182 15:53:06 -112.080056 0.000189 BFGS: 183 15:53:07 -112.080056 0.000181 BFGS: 184 15:53:07 -112.080057 0.000171 BFGS: 185 15:53:07 -112.080057 0.000152 BFGS: 186 15:53:07 -112.080057 0.000153 BFGS: 187 15:53:07 -112.080057 0.000199 BFGS: 188 15:53:08 -112.080057 0.000219 BFGS: 189 15:53:08 -112.080057 0.000195 BFGS: 190 15:53:08 -112.080057 0.000161 BFGS: 191 15:53:08 -112.080057 0.000140 BFGS: 192 15:53:09 -112.080057 0.000120 BFGS: 193 15:53:09 -112.080057 0.000129 BFGS: 194 15:53:10 -112.080057 0.000106 BFGS: 195 15:53:11 -112.080057 0.000090 BFGS: 196 15:53:12 -112.080057 0.000091 BFGS: 197 15:53:13 -112.080057 0.000101 BFGS: 198 15:53:14 -112.080057 0.000118 BFGS: 199 15:53:15 -112.080057 0.000114 BFGS: 200 15:53:16 -112.080057 0.000107 BFGS: 201 15:53:17 -112.080057 0.000103 BFGS: 202 15:53:18 -112.080057 0.000113 BFGS: 203 15:53:18 -112.080057 0.000119 BFGS: 204 15:53:19 -112.080057 0.000127 BFGS: 205 15:53:20 -112.080057 0.000122 BFGS: 206 15:53:21 -112.080057 0.000102 BFGS: 207 15:53:22 -112.080057 0.000076 BFGS: 208 15:53:23 -112.080057 0.000073 BFGS: 209 15:53:23 -112.080057 0.000072 BFGS: 210 15:53:24 -112.080057 0.000072 BFGS: 211 15:53:24 -112.080057 0.000073 BFGS: 212 15:53:24 -112.080057 0.000074 BFGS: 213 15:53:24 -112.080057 0.000074 BFGS: 214 15:53:24 -112.080057 0.000074 BFGS: 215 15:53:25 -112.080057 0.000073 BFGS: 216 15:53:25 -112.080057 0.000071 BFGS: 217 15:53:25 -112.080057 0.000069 BFGS: 218 15:53:25 -112.080057 0.000076 BFGS: 219 15:53:26 -112.080057 0.000096 BFGS: 220 15:53:26 -112.080057 0.000103 BFGS: 221 15:53:26 -112.080057 0.000096 BFGS: 222 15:53:26 -112.080057 0.000111 BFGS: 223 15:53:26 -112.080057 0.000109 BFGS: 224 15:53:26 -112.080057 0.000127 BFGS: 225 15:53:27 -112.080057 0.000132 BFGS: 226 15:53:27 -112.080057 0.000090 BFGS: 227 15:53:27 -112.080057 0.000078 BFGS: 228 15:53:27 -112.080057 0.000062 BFGS: 229 15:53:28 -112.080057 0.000062 BFGS: 230 15:53:28 -112.080057 0.000070 BFGS: 231 15:53:28 -112.080057 0.000083 BFGS: 232 15:53:28 -112.080057 0.000095 BFGS: 233 15:53:29 -112.080057 0.000088 BFGS: 234 15:53:29 -112.080057 0.000061 BFGS: 235 15:53:29 -112.080057 0.000041 BFGS: 236 15:53:30 -112.080057 0.000023 BFGS: 237 15:53:31 -112.080057 0.000019 BFGS: 238 15:53:31 -112.080057 0.000013 BFGS: 239 15:53:31 -112.080057 0.000008 BFGS: 240 15:53:32 -112.080057 0.000007 BFGS: 241 15:53:33 -112.080057 0.000006 BFGS: 242 15:53:34 -112.080057 0.000004 BFGS: 243 15:53:35 -112.080057 0.000002 BFGS: 244 15:53:36 -112.080057 0.000002 BFGS: 245 15:53:37 -112.080057 0.000002 BFGS: 246 15:53:38 -112.080057 0.000002 BFGS: 247 15:53:39 -112.080057 0.000002 BFGS: 248 15:53:39 -112.080057 0.000002 BFGS: 249 15:53:40 -112.080057 0.000002 BFGS: 250 15:53:40 -112.080057 0.000002 BFGS: 251 15:53:40 -112.080057 0.000001 BFGS: 252 15:53:41 -112.080057 0.000001 BFGS: 253 15:53:41 -112.080057 0.000000 BFGS: 254 15:53:41 -112.080057 0.000000 BFGS: 255 15:53:42 -112.080057 0.000000 BFGS: 256 15:53:42 -112.080057 0.000000 BFGS: 257 15:53:43 -112.080057 0.000000 BFGS: 258 15:53:43 -112.080057 0.000000 BFGS: 259 15:53:43 -112.080057 0.000000 BFGS: 260 15:53:44 -112.080057 0.000000 BFGS: 261 15:53:44 -112.080057 0.000000 BFGS: 262 15:53:44 -112.080057 0.000000 BFGS: 263 15:53:45 -112.080057 0.000000 Minimization converged after 263 steps. Maximum force component: 7.441162304667578e-09 eV/Angstrom Maximum stress component: 2.9005599822744374e-12 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 = [[7.42798223e-01 1.13261446e-33 6.84145594e-01] [2.42798223e-01 5.00000000e-01 6.84145594e-01] [2.35068493e-01 5.66307232e-34 3.20812384e-01] [7.35068493e-01 5.00000000e-01 3.20812384e-01] [8.51327162e-01 5.66307232e-34 2.90469349e-01] [3.51327162e-01 5.00000000e-01 2.90469349e-01] [1.34850043e-01 1.95633407e-33 6.95614313e-01] [6.34850043e-01 5.00000000e-01 6.95614313e-01] [4.29884176e-01 6.08481684e-01 7.26263742e-01] [4.29884176e-01 3.91518316e-01 7.26263742e-01] [9.29884176e-01 1.08481684e-01 7.26263742e-01] [9.29884176e-01 8.91518316e-01 7.26263742e-01] [8.26913807e-01 1.31038972e-01 4.88452840e-01] [8.26913807e-01 8.68961028e-01 4.88452840e-01] [3.26913807e-01 6.31038972e-01 4.88452840e-01] [3.26913807e-01 3.68961028e-01 4.88452840e-01] [5.54035367e-01 6.10611453e-01 2.69386633e-01] [5.54035367e-01 3.89388547e-01 2.69386633e-01] [5.40353674e-02 1.10611453e-01 2.69386633e-01] [5.40353674e-02 8.89388547e-01 2.69386633e-01] [3.35049958e-01 6.65722197e-01 1.96491534e-01] [3.35049958e-01 3.34277803e-01 1.96491534e-01] [8.35049958e-01 1.65722197e-01 1.96491534e-01] [8.35049958e-01 8.34277803e-01 1.96491534e-01] [6.81588453e-01 1.67238023e-01 7.73201487e-01] [6.81588453e-01 8.32761977e-01 7.73201487e-01] [1.81588453e-01 6.67238023e-01 7.73201487e-01] [1.81588453e-01 3.32761977e-01 7.73201487e-01] [3.10279869e-01 1.60774520e-01 2.21471358e-01] [3.10279869e-01 8.39225480e-01 2.21471358e-01] [8.10279869e-01 6.60774520e-01 2.21471358e-01] [8.10279869e-01 3.39225480e-01 2.21471358e-01] [5.26822679e-01 7.69064576e-01 3.47806645e-02] [5.26822679e-01 2.30935424e-01 3.47806645e-02] [2.68226786e-02 2.69064576e-01 3.47806645e-02] [2.68226786e-02 7.30935424e-01 3.47806645e-02] [2.93062140e-01 2.42345301e-01 9.61649785e-01] [2.93062140e-01 7.57654699e-01 9.61649785e-01] [7.93062140e-01 7.42345301e-01 9.61649785e-01] [7.93062140e-01 2.57654699e-01 9.61649785e-01] [1.55571909e-01 1.34628286e-01 5.08301403e-01] [1.55571909e-01 8.65371714e-01 5.08301403e-01] [6.55571909e-01 6.34628286e-01 5.08301403e-01] [6.55571909e-01 3.65371714e-01 5.08301403e-01] [6.47247712e-01 6.59403204e-01 8.08076483e-01] [6.47247712e-01 3.40596796e-01 8.08076483e-01] [1.47247712e-01 1.59403204e-01 8.08076483e-01] [1.47247712e-01 8.40596796e-01 8.08076483e-01] [6.60240819e-01 7.51494139e-01 8.94408607e-01] [6.60240819e-01 2.48505861e-01 8.94408607e-01] [1.60240819e-01 2.51494139e-01 8.94408607e-01] [1.60240819e-01 7.48505861e-01 8.94408607e-01] [1.89444479e-01 1.02822332e-01 3.29137053e-01] [1.89444479e-01 8.97177668e-01 3.29137053e-01] [6.89444479e-01 6.02822332e-01 3.29137053e-01] [6.89444479e-01 3.97177668e-01 3.29137053e-01] [5.92601202e-01 6.02178142e-01 6.85053961e-01] [5.92601202e-01 3.97821858e-01 6.85053961e-01] [9.26012022e-02 1.02178142e-01 6.85053961e-01] [9.26012022e-02 8.97821858e-01 6.85053961e-01] [3.63632940e-01 7.57902888e-01 1.03643412e-01] [3.63632940e-01 2.42097112e-01 1.03643412e-01] [8.63632940e-01 2.57902888e-01 1.03643412e-01] [8.63632940e-01 7.42097112e-01 1.03643412e-01] [7.93170977e-01 1.01961124e-01 6.68452683e-01] [7.93170977e-01 8.98038876e-01 6.68452683e-01] [2.93170977e-01 6.01961124e-01 6.68452683e-01] [2.93170977e-01 3.98038876e-01 6.68452683e-01] [8.90596554e-01 1.01916547e-01 3.10192518e-01] [8.90596554e-01 8.98083453e-01 3.10192518e-01] [3.90596554e-01 6.01916547e-01 3.10192518e-01] [3.90596554e-01 3.98083453e-01 3.10192518e-01]] cellpar = Cell([[10.13413463107765, -9.372615345968532e-20, -0.005071726594091127], [-1.1525386916330883e-19, 14.96377104706614, -1.8062681007705686e-17], [2.3192867356000004, -1.0345523194057099e-17, 8.510011898465358]]) forces = [[-1.24579951e-10 -1.58611937e-28 1.31771994e-10] [-1.24579951e-10 -1.58611937e-28 1.31771994e-10] [ 3.17546892e-10 -5.22808069e-28 4.28423250e-10] [ 3.17546892e-10 -5.22808069e-28 4.28423250e-10] [ 4.83789359e-10 -4.33733006e-28 3.53638994e-10] [ 4.83789359e-10 -4.33733006e-28 3.53638994e-10] [-4.25013978e-10 -3.14148377e-28 2.62437356e-10] [-4.25013978e-10 -3.14148377e-28 2.62437356e-10] [-2.26213444e-09 -2.30766175e-10 1.10441225e-10] [-2.26213444e-09 2.30766175e-10 1.10441225e-10] [-2.26213444e-09 -2.30766175e-10 1.10441225e-10] [-2.26213444e-09 2.30766175e-10 1.10441225e-10] [ 2.44121762e-10 -4.05950737e-10 -1.37737912e-09] [ 2.44121762e-10 4.05950737e-10 -1.37737912e-09] [ 2.44121762e-10 -4.05950737e-10 -1.37737912e-09] [ 2.44121762e-10 4.05950737e-10 -1.37737912e-09] [ 1.08021482e-09 -1.39920673e-10 5.61149950e-10] [ 1.08021482e-09 1.39920673e-10 5.61149950e-10] [ 1.08021482e-09 -1.39920673e-10 5.61149950e-10] [ 1.08021482e-09 1.39920673e-10 5.61149950e-10] [ 2.83901068e-10 1.44370149e-09 -4.69331362e-10] [ 2.83901068e-10 -1.44370149e-09 -4.69331362e-10] [ 2.83901068e-10 1.44370149e-09 -4.69331362e-10] [ 2.83901068e-10 -1.44370149e-09 -4.69331362e-10] [-1.29519272e-10 -6.17894564e-10 -6.15645750e-11] [-1.29519272e-10 6.17894564e-10 -6.15645750e-11] [-1.29519272e-10 -6.17894564e-10 -6.15645750e-11] [-1.29519272e-10 6.17894564e-10 -6.15645750e-11] [ 4.64773737e-10 -5.87479491e-10 5.12853175e-10] [ 4.64773737e-10 5.87479491e-10 5.12853175e-10] [ 4.64773737e-10 -5.87479491e-10 5.12853175e-10] [ 4.64773737e-10 5.87479491e-10 5.12853175e-10] [ 2.10788799e-10 5.53023468e-10 3.59771407e-10] [ 2.10788799e-10 -5.53023468e-10 3.59771407e-10] [ 2.10788799e-10 5.53023468e-10 3.59771407e-10] [ 2.10788799e-10 -5.53023468e-10 3.59771407e-10] [ 6.90990880e-10 -2.02289717e-11 6.65347198e-10] [ 6.90990880e-10 2.02289717e-11 6.65347198e-10] [ 6.90990880e-10 -2.02289717e-11 6.65347198e-10] [ 6.90990880e-10 2.02289717e-11 6.65347198e-10] [-5.28537008e-10 -1.08450125e-10 7.44116230e-09] [-5.28537008e-10 1.08450125e-10 7.44116230e-09] [-5.28537008e-10 -1.08450125e-10 7.44116230e-09] [-5.28537008e-10 1.08450125e-10 7.44116230e-09] [-2.07773703e-10 -5.23586273e-10 -2.14929214e-10] [-2.07773703e-10 5.23586273e-10 -2.14929214e-10] [-2.07773703e-10 -5.23586273e-10 -2.14929214e-10] [-2.07773703e-10 5.23586273e-10 -2.14929214e-10] [-1.85730817e-10 -5.74019532e-10 -3.93229229e-10] [-1.85730817e-10 5.74019532e-10 -3.93229229e-10] [-1.85730817e-10 -5.74019532e-10 -3.93229229e-10] [-1.85730817e-10 5.74019532e-10 -3.93229229e-10] [-1.15178910e-09 -8.82079916e-10 -4.60390615e-09] [-1.15178910e-09 8.82079916e-10 -4.60390615e-09] [-1.15178910e-09 -8.82079916e-10 -4.60390615e-09] [-1.15178910e-09 8.82079916e-10 -4.60390615e-09] [ 2.41228488e-09 1.97706953e-09 -3.96228140e-09] [ 2.41228488e-09 -1.97706953e-09 -3.96228140e-09] [ 2.41228488e-09 1.97706953e-09 -3.96228140e-09] [ 2.41228488e-09 -1.97706953e-09 -3.96228140e-09] [-1.08075590e-09 -1.92649305e-09 -6.53637917e-10] [-1.08075590e-09 1.92649305e-09 -6.53637917e-10] [-1.08075590e-09 -1.92649305e-09 -6.53637917e-10] [-1.08075590e-09 1.92649305e-09 -6.53637917e-10] [ 1.04990944e-09 5.12435195e-10 6.01974396e-10] [ 1.04990944e-09 -5.12435195e-10 6.01974396e-10] [ 1.04990944e-09 5.12435195e-10 6.01974396e-10] [ 1.04990944e-09 -5.12435195e-10 6.01974396e-10] [-1.01661629e-09 8.14712395e-11 8.95423802e-10] [-1.01661629e-09 -8.14712395e-11 8.95423802e-10] [-1.01661629e-09 8.14712395e-11 8.95423802e-10] [-1.01661629e-09 -8.14712395e-11 8.95423802e-10]] stress = [-2.77434535e-13 -7.14720708e-13 2.90055998e-12 7.09949767e-33 8.64545144e-13 1.01745423e-32] energy per atom = -1.5566674589114915 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0