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 16:30:38 -111.222337 0.6506 BFGS: 1 16:30:39 -111.282757 0.5562 BFGS: 2 16:30:39 -111.422585 0.2342 BFGS: 3 16:30:39 -111.437511 0.2301 BFGS: 4 16:30:39 -111.516535 0.1428 BFGS: 5 16:30:39 -111.529073 0.1355 BFGS: 6 16:30:39 -111.542836 0.1274 BFGS: 7 16:30:39 -111.552849 0.1307 BFGS: 8 16:30:40 -111.562298 0.1324 BFGS: 9 16:30:40 -111.568448 0.1319 BFGS: 10 16:30:40 -111.578457 0.1302 BFGS: 11 16:30:40 -111.594482 0.1547 BFGS: 12 16:30:40 -111.614382 0.1458 BFGS: 13 16:30:40 -111.631314 0.1823 BFGS: 14 16:30:40 -111.644563 0.1832 BFGS: 15 16:30:41 -111.659937 0.1418 BFGS: 16 16:30:41 -111.677418 0.1498 BFGS: 17 16:30:41 -111.693982 0.1419 BFGS: 18 16:30:41 -111.706969 0.1373 BFGS: 19 16:30:41 -111.715396 0.1325 BFGS: 20 16:30:41 -111.724747 0.1261 BFGS: 21 16:30:41 -111.737501 0.1346 BFGS: 22 16:30:41 -111.751151 0.1375 BFGS: 23 16:30:42 -111.765435 0.1412 BFGS: 24 16:30:42 -111.779649 0.1392 BFGS: 25 16:30:42 -111.793476 0.1507 BFGS: 26 16:30:42 -111.806850 0.1513 BFGS: 27 16:30:42 -111.819894 0.1381 BFGS: 28 16:30:42 -111.832595 0.1116 BFGS: 29 16:30:43 -111.844733 0.1037 BFGS: 30 16:30:43 -111.856097 0.1119 BFGS: 31 16:30:45 -111.864469 0.0998 BFGS: 32 16:30:45 -111.875131 0.1123 BFGS: 33 16:30:46 -111.884923 0.1006 BFGS: 34 16:30:47 -111.893956 0.1108 BFGS: 35 16:30:47 -111.900540 0.1134 BFGS: 36 16:30:48 -111.905500 0.1111 BFGS: 37 16:30:49 -111.910491 0.1051 BFGS: 38 16:30:49 -111.916617 0.0906 BFGS: 39 16:30:49 -111.922928 0.0931 BFGS: 40 16:30:49 -111.928380 0.1013 BFGS: 41 16:30:49 -111.933603 0.1044 BFGS: 42 16:30:50 -111.940500 0.1055 BFGS: 43 16:30:51 -111.949756 0.1017 BFGS: 44 16:30:52 -111.958497 0.1126 BFGS: 45 16:30:52 -111.965765 0.1044 BFGS: 46 16:30:54 -111.972255 0.0797 BFGS: 47 16:30:54 -111.977758 0.0759 BFGS: 48 16:30:54 -111.982865 0.0770 BFGS: 49 16:30:55 -111.986581 0.0774 BFGS: 50 16:30:55 -111.989475 0.0796 BFGS: 51 16:30:55 -111.992490 0.0812 BFGS: 52 16:30:55 -111.996080 0.0775 BFGS: 53 16:30:56 -111.999827 0.0641 BFGS: 54 16:30:57 -112.003154 0.0714 BFGS: 55 16:30:57 -112.006271 0.0668 BFGS: 56 16:30:57 -112.009678 0.0758 BFGS: 57 16:30:58 -112.013034 0.0703 BFGS: 58 16:30:58 -112.015637 0.0626 BFGS: 59 16:30:59 -112.017777 0.0643 BFGS: 60 16:30:59 -112.020427 0.0736 BFGS: 61 16:30:59 -112.024412 0.0844 BFGS: 62 16:31:00 -112.029293 0.0845 BFGS: 63 16:31:00 -112.033515 0.0701 BFGS: 64 16:31:00 -112.036817 0.0641 BFGS: 65 16:31:01 -112.040122 0.0652 BFGS: 66 16:31:01 -112.043760 0.0712 BFGS: 67 16:31:01 -112.047498 0.0733 BFGS: 68 16:31:01 -112.050459 0.0665 BFGS: 69 16:31:02 -112.052821 0.0527 BFGS: 70 16:31:02 -112.055111 0.0477 BFGS: 71 16:31:02 -112.056959 0.0331 BFGS: 72 16:31:02 -112.058144 0.0367 BFGS: 73 16:31:02 -112.059045 0.0345 BFGS: 74 16:31:02 -112.060071 0.0303 BFGS: 75 16:31:02 -112.061094 0.0229 BFGS: 76 16:31:03 -112.061646 0.0219 BFGS: 77 16:31:03 -112.061927 0.0212 BFGS: 78 16:31:03 -112.062191 0.0208 BFGS: 79 16:31:03 -112.062527 0.0209 BFGS: 80 16:31:03 -112.062845 0.0215 BFGS: 81 16:31:03 -112.063101 0.0224 BFGS: 82 16:31:03 -112.063348 0.0233 BFGS: 83 16:31:04 -112.063655 0.0240 BFGS: 84 16:31:04 -112.063982 0.0242 BFGS: 85 16:31:04 -112.064236 0.0240 BFGS: 86 16:31:05 -112.064410 0.0237 BFGS: 87 16:31:05 -112.064581 0.0235 BFGS: 88 16:31:05 -112.064793 0.0237 BFGS: 89 16:31:05 -112.065024 0.0243 BFGS: 90 16:31:05 -112.065243 0.0251 BFGS: 91 16:31:05 -112.065471 0.0257 BFGS: 92 16:31:05 -112.065749 0.0261 BFGS: 93 16:31:05 -112.066062 0.0258 BFGS: 94 16:31:06 -112.066345 0.0249 BFGS: 95 16:31:06 -112.066592 0.0239 BFGS: 96 16:31:06 -112.066874 0.0230 BFGS: 97 16:31:06 -112.067253 0.0221 BFGS: 98 16:31:06 -112.067682 0.0265 BFGS: 99 16:31:06 -112.068060 0.0286 BFGS: 100 16:31:07 -112.068395 0.0304 BFGS: 101 16:31:07 -112.068812 0.0358 BFGS: 102 16:31:07 -112.069441 0.0371 BFGS: 103 16:31:08 -112.070299 0.0349 BFGS: 104 16:31:08 -112.071135 0.0402 BFGS: 105 16:31:08 -112.071973 0.0371 BFGS: 106 16:31:08 -112.072782 0.0353 BFGS: 107 16:31:08 -112.073551 0.0314 BFGS: 108 16:31:08 -112.074204 0.0305 BFGS: 109 16:31:08 -112.074766 0.0317 BFGS: 110 16:31:08 -112.075282 0.0269 BFGS: 111 16:31:08 -112.075790 0.0198 BFGS: 112 16:31:09 -112.076256 0.0166 BFGS: 113 16:31:09 -112.076573 0.0188 BFGS: 114 16:31:09 -112.076777 0.0151 BFGS: 115 16:31:09 -112.076986 0.0148 BFGS: 116 16:31:10 -112.077279 0.0175 BFGS: 117 16:31:10 -112.077617 0.0181 BFGS: 118 16:31:10 -112.077894 0.0159 BFGS: 119 16:31:10 -112.078086 0.0148 BFGS: 120 16:31:10 -112.078253 0.0153 BFGS: 121 16:31:11 -112.078430 0.0130 BFGS: 122 16:31:11 -112.078587 0.0154 BFGS: 123 16:31:11 -112.078702 0.0142 BFGS: 124 16:31:11 -112.078795 0.0097 BFGS: 125 16:31:12 -112.078880 0.0100 BFGS: 126 16:31:12 -112.078948 0.0117 BFGS: 127 16:31:12 -112.078995 0.0115 BFGS: 128 16:31:12 -112.079036 0.0099 BFGS: 129 16:31:12 -112.079086 0.0076 BFGS: 130 16:31:12 -112.079139 0.0081 BFGS: 131 16:31:12 -112.079183 0.0077 BFGS: 132 16:31:13 -112.079217 0.0080 BFGS: 133 16:31:13 -112.079246 0.0069 BFGS: 134 16:31:13 -112.079273 0.0052 BFGS: 135 16:31:13 -112.079292 0.0053 BFGS: 136 16:31:14 -112.079304 0.0053 BFGS: 137 16:31:14 -112.079314 0.0053 BFGS: 138 16:31:15 -112.079326 0.0053 BFGS: 139 16:31:15 -112.079336 0.0053 BFGS: 140 16:31:15 -112.079343 0.0053 BFGS: 141 16:31:15 -112.079350 0.0053 BFGS: 142 16:31:16 -112.079361 0.0053 BFGS: 143 16:31:16 -112.079376 0.0054 BFGS: 144 16:31:16 -112.079393 0.0060 BFGS: 145 16:31:16 -112.079409 0.0056 BFGS: 146 16:31:16 -112.079425 0.0050 BFGS: 147 16:31:17 -112.079444 0.0049 BFGS: 148 16:31:17 -112.079466 0.0048 BFGS: 149 16:31:18 -112.079488 0.0049 BFGS: 150 16:31:18 -112.079509 0.0062 BFGS: 151 16:31:19 -112.079534 0.0068 BFGS: 152 16:31:19 -112.079568 0.0064 BFGS: 153 16:31:19 -112.079610 0.0072 BFGS: 154 16:31:20 -112.079649 0.0090 BFGS: 155 16:31:20 -112.079685 0.0088 BFGS: 156 16:31:21 -112.079727 0.0098 BFGS: 157 16:31:21 -112.079782 0.0103 BFGS: 158 16:31:22 -112.079840 0.0092 BFGS: 159 16:31:22 -112.079885 0.0068 BFGS: 160 16:31:22 -112.079917 0.0069 BFGS: 161 16:31:22 -112.079946 0.0062 BFGS: 162 16:31:23 -112.079971 0.0053 BFGS: 163 16:31:23 -112.079989 0.0036 BFGS: 164 16:31:23 -112.079999 0.0030 BFGS: 165 16:31:24 -112.080007 0.0027 BFGS: 166 16:31:24 -112.080015 0.0034 BFGS: 167 16:31:25 -112.080023 0.0038 BFGS: 168 16:31:25 -112.080030 0.0030 BFGS: 169 16:31:25 -112.080036 0.0024 BFGS: 170 16:31:26 -112.080042 0.0022 BFGS: 171 16:31:26 -112.080047 0.0019 BFGS: 172 16:31:27 -112.080050 0.0016 BFGS: 173 16:31:27 -112.080052 0.0017 BFGS: 174 16:31:28 -112.080053 0.0014 BFGS: 175 16:31:29 -112.080055 0.0010 BFGS: 176 16:31:29 -112.080055 0.0008 BFGS: 177 16:31:30 -112.080056 0.0007 BFGS: 178 16:31:30 -112.080056 0.0005 BFGS: 179 16:31:31 -112.080056 0.0005 BFGS: 180 16:31:31 -112.080056 0.0004 BFGS: 181 16:31:31 -112.080056 0.0002 BFGS: 182 16:31:32 -112.080056 0.0002 BFGS: 183 16:31:32 -112.080056 0.0002 BFGS: 184 16:31:33 -112.080057 0.0002 BFGS: 185 16:31:34 -112.080057 0.0002 BFGS: 186 16:31:34 -112.080057 0.0002 BFGS: 187 16:31:35 -112.080057 0.0002 BFGS: 188 16:31:35 -112.080057 0.0002 BFGS: 189 16:31:35 -112.080057 0.0002 BFGS: 190 16:31:36 -112.080057 0.0002 BFGS: 191 16:31:36 -112.080057 0.0001 BFGS: 192 16:31:37 -112.080057 0.0001 BFGS: 193 16:31:38 -112.080057 0.0001 BFGS: 194 16:31:39 -112.080057 0.0001 BFGS: 195 16:31:39 -112.080057 0.0001 BFGS: 196 16:31:40 -112.080057 0.0001 BFGS: 197 16:31:40 -112.080057 0.0001 BFGS: 198 16:31:41 -112.080057 0.0001 BFGS: 199 16:31:41 -112.080057 0.0001 BFGS: 200 16:31:42 -112.080057 0.0001 BFGS: 201 16:31:42 -112.080057 0.0001 BFGS: 202 16:31:43 -112.080057 0.0001 BFGS: 203 16:31:44 -112.080057 0.0001 BFGS: 204 16:31:44 -112.080057 0.0001 BFGS: 205 16:31:45 -112.080057 0.0001 BFGS: 206 16:31:45 -112.080057 0.0001 BFGS: 207 16:31:45 -112.080057 0.0001 BFGS: 208 16:31:46 -112.080057 0.0001 BFGS: 209 16:31:46 -112.080057 0.0001 BFGS: 210 16:31:47 -112.080057 0.0001 BFGS: 211 16:31:48 -112.080057 0.0001 BFGS: 212 16:31:49 -112.080057 0.0001 BFGS: 213 16:31:49 -112.080057 0.0001 BFGS: 214 16:31:50 -112.080057 0.0001 BFGS: 215 16:31:50 -112.080057 0.0001 BFGS: 216 16:31:51 -112.080057 0.0001 BFGS: 217 16:31:52 -112.080057 0.0001 BFGS: 218 16:31:52 -112.080057 0.0001 BFGS: 219 16:31:53 -112.080057 0.0001 BFGS: 220 16:31:53 -112.080057 0.0001 BFGS: 221 16:31:54 -112.080057 0.0001 BFGS: 222 16:31:55 -112.080057 0.0001 BFGS: 223 16:31:56 -112.080057 0.0001 BFGS: 224 16:31:57 -112.080057 0.0001 BFGS: 225 16:31:57 -112.080057 0.0001 BFGS: 226 16:31:58 -112.080057 0.0001 BFGS: 227 16:31:58 -112.080057 0.0001 BFGS: 228 16:31:59 -112.080057 0.0001 BFGS: 229 16:32:00 -112.080057 0.0001 BFGS: 230 16:32:00 -112.080057 0.0001 BFGS: 231 16:32:01 -112.080057 0.0001 BFGS: 232 16:32:01 -112.080057 0.0001 BFGS: 233 16:32:02 -112.080057 0.0001 BFGS: 234 16:32:02 -112.080057 0.0001 BFGS: 235 16:32:03 -112.080057 0.0000 BFGS: 236 16:32:04 -112.080057 0.0000 BFGS: 237 16:32:05 -112.080057 0.0000 BFGS: 238 16:32:05 -112.080057 0.0000 BFGS: 239 16:32:05 -112.080057 0.0000 BFGS: 240 16:32:06 -112.080057 0.0000 BFGS: 241 16:32:07 -112.080057 0.0000 BFGS: 242 16:32:07 -112.080057 0.0000 BFGS: 243 16:32:08 -112.080057 0.0000 BFGS: 244 16:32:09 -112.080057 0.0000 BFGS: 245 16:32:09 -112.080057 0.0000 BFGS: 246 16:32:10 -112.080057 0.0000 BFGS: 247 16:32:10 -112.080057 0.0000 BFGS: 248 16:32:11 -112.080057 0.0000 BFGS: 249 16:32:11 -112.080057 0.0000 BFGS: 250 16:32:12 -112.080057 0.0000 BFGS: 251 16:32:13 -112.080057 0.0000 BFGS: 252 16:32:13 -112.080057 0.0000 BFGS: 253 16:32:13 -112.080057 0.0000 BFGS: 254 16:32:14 -112.080057 0.0000 BFGS: 255 16:32:14 -112.080057 0.0000 BFGS: 256 16:32:14 -112.080057 0.0000 BFGS: 257 16:32:15 -112.080057 0.0000 BFGS: 258 16:32:15 -112.080057 0.0000 BFGS: 259 16:32:16 -112.080057 0.0000 BFGS: 260 16:32:16 -112.080057 0.0000 BFGS: 261 16:32:16 -112.080057 0.0000 BFGS: 262 16:32:17 -112.080057 0.0000 BFGS: 263 16:32:17 -112.080057 0.0000 Minimization converged after 263 steps. Maximum force component: 7.441195581887285e-09 eV/Angstrom Maximum stress component: 2.900012123731347e-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 7.72237134e-34 6.84145594e-01] [2.42798223e-01 5.00000000e-01 6.84145594e-01] [2.35068493e-01 0.00000000e+00 3.20812384e-01] [7.35068493e-01 5.00000000e-01 3.20812384e-01] [8.51327162e-01 2.57412378e-35 2.90469349e-01] [3.51327162e-01 5.00000000e-01 2.90469349e-01] [1.34850043e-01 1.13261446e-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([[10.134134631077648, -1.5739757289090297e-20, -0.005071726594172768], [4.86101498120644e-21, 14.963771047066139, -1.388777200074147e-17], [2.3192867356000617, -7.946928489793226e-18, 8.510011898465331]]) forces = [[-1.24595592e-10 -1.22722346e-28 1.31765129e-10] [-1.24595592e-10 -1.22722346e-28 1.31765129e-10] [ 3.17557565e-10 -4.00483164e-28 4.28425196e-10] [ 3.17557565e-10 -4.00483164e-28 4.28425196e-10] [ 4.83809966e-10 -3.31024710e-28 3.53641475e-10] [ 4.83809966e-10 -3.31024710e-28 3.53641475e-10] [-4.25024146e-10 -2.44072726e-28 2.62440827e-10] [-4.25024146e-10 -2.44072726e-28 2.62440827e-10] [-2.26211338e-09 -2.30775247e-10 1.10451432e-10] [-2.26211338e-09 2.30775247e-10 1.10451432e-10] [-2.26211338e-09 -2.30775247e-10 1.10451432e-10] [-2.26211338e-09 2.30775247e-10 1.10451432e-10] [ 2.44104932e-10 -4.05949315e-10 -1.37738582e-09] [ 2.44104932e-10 4.05949315e-10 -1.37738582e-09] [ 2.44104932e-10 -4.05949315e-10 -1.37738582e-09] [ 2.44104932e-10 4.05949315e-10 -1.37738582e-09] [ 1.08016996e-09 -1.39923269e-10 5.61143892e-10] [ 1.08016996e-09 1.39923269e-10 5.61143892e-10] [ 1.08016996e-09 -1.39923269e-10 5.61143892e-10] [ 1.08016996e-09 1.39923269e-10 5.61143892e-10] [ 2.83871928e-10 1.44372127e-09 -4.69361574e-10] [ 2.83871928e-10 -1.44372127e-09 -4.69361574e-10] [ 2.83871928e-10 1.44372127e-09 -4.69361574e-10] [ 2.83871928e-10 -1.44372127e-09 -4.69361574e-10] [-1.29566782e-10 -6.17911585e-10 -6.15652182e-11] [-1.29566782e-10 6.17911585e-10 -6.15652182e-11] [-1.29566782e-10 -6.17911585e-10 -6.15652182e-11] [-1.29566782e-10 6.17911585e-10 -6.15652182e-11] [ 4.64805643e-10 -5.87478105e-10 5.12830066e-10] [ 4.64805643e-10 5.87478105e-10 5.12830066e-10] [ 4.64805643e-10 -5.87478105e-10 5.12830066e-10] [ 4.64805643e-10 5.87478105e-10 5.12830066e-10] [ 2.10755383e-10 5.53022773e-10 3.59744406e-10] [ 2.10755383e-10 -5.53022773e-10 3.59744406e-10] [ 2.10755383e-10 5.53022773e-10 3.59744406e-10] [ 2.10755383e-10 -5.53022773e-10 3.59744406e-10] [ 6.91084959e-10 -2.02377629e-11 6.65423404e-10] [ 6.91084959e-10 2.02377629e-11 6.65423404e-10] [ 6.91084959e-10 -2.02377629e-11 6.65423404e-10] [ 6.91084959e-10 2.02377629e-11 6.65423404e-10] [-5.28528373e-10 -1.08441126e-10 7.44119558e-09] [-5.28528373e-10 1.08441126e-10 7.44119558e-09] [-5.28528373e-10 -1.08441126e-10 7.44119558e-09] [-5.28528373e-10 1.08441126e-10 7.44119558e-09] [-2.07781249e-10 -5.23611606e-10 -2.14915455e-10] [-2.07781249e-10 5.23611606e-10 -2.14915455e-10] [-2.07781249e-10 -5.23611606e-10 -2.14915455e-10] [-2.07781249e-10 5.23611606e-10 -2.14915455e-10] [-1.85732168e-10 -5.73999549e-10 -3.93191809e-10] [-1.85732168e-10 5.73999549e-10 -3.93191809e-10] [-1.85732168e-10 -5.73999549e-10 -3.93191809e-10] [-1.85732168e-10 5.73999549e-10 -3.93191809e-10] [-1.15181778e-09 -8.82139906e-10 -4.60390698e-09] [-1.15181778e-09 8.82139906e-10 -4.60390698e-09] [-1.15181778e-09 -8.82139906e-10 -4.60390698e-09] [-1.15181778e-09 8.82139906e-10 -4.60390698e-09] [ 2.41224918e-09 1.97702624e-09 -3.96231968e-09] [ 2.41224918e-09 -1.97702624e-09 -3.96231968e-09] [ 2.41224918e-09 1.97702624e-09 -3.96231968e-09] [ 2.41224918e-09 -1.97702624e-09 -3.96231968e-09] [-1.08076999e-09 -1.92650917e-09 -6.53698526e-10] [-1.08076999e-09 1.92650917e-09 -6.53698526e-10] [-1.08076999e-09 -1.92650917e-09 -6.53698526e-10] [-1.08076999e-09 1.92650917e-09 -6.53698526e-10] [ 1.04996361e-09 5.12405559e-10 6.01986174e-10] [ 1.04996361e-09 -5.12405559e-10 6.01986174e-10] [ 1.04996361e-09 5.12405559e-10 6.01986174e-10] [ 1.04996361e-09 -5.12405559e-10 6.01986174e-10] [-1.01657009e-09 8.13983863e-11 8.95434514e-10] [-1.01657009e-09 -8.13983863e-11 8.95434514e-10] [-1.01657009e-09 8.13983863e-11 8.95434514e-10] [-1.01657009e-09 -8.13983863e-11 8.95434514e-10]] stress = [-2.77520687e-13 -7.14709321e-13 2.90001212e-12 -2.99398231e-34 8.64486431e-13 -4.29089878e-34] energy per atom = -1.5566674589114906 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0