element(s): ['C', 'H', 'O'] AFLOW prototype label: AB2C_oP80_60_c2d_5d_c2d Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', '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: ['8.3779', '1.302355', '0.93903007', '0.0055976307', '0.39603281', '0.27320821', '0.63725026', '0.30410201', '0.40956961', '0.82695426', '0.36824384', '0.45774976', '0.44813508', '0.35556668', '0.30552576', '0.60793114', '0.43384904', '0.14950563', '0.61134274', '0.2752196', '0.48557147', '0.75967684', '0.43446358', '0.360958', '0.89501794', '0.45691948', '0.37316064', '0.57693153', '0.18202617', '0.27834912', '0.76608798', '0.28823648'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O'] representative atom coordinates = [[0. 0.00559763 0.25 ] [0.27320821 0.63725026 0.30410201] [0.40956961 0.82695426 0.36824384] [0.45774976 0.44813508 0.35556668] [0.30552576 0.60793114 0.43384904] [0.14950563 0.61134274 0.2752196 ] [0.48557147 0.75967684 0.43446358] [0.360958 0.89501794 0.45691948] [0. 0.39603281 0.25 ] [0.37316064 0.57693153 0.18202617] [0.27834912 0.76608798 0.28823648]] spacegroup = 60 cell = [[8.3779, 0, 0], [0, 10.911, 0], [0, 0, 7.8671]] ========================================= Step Time Energy fmax BFGS: 0 14:11:29 -362.453669 16.7945 BFGS: 1 14:11:29 -372.595834 3.7640 BFGS: 2 14:11:29 -373.857830 2.1858 BFGS: 3 14:11:30 -373.976765 6.4900 BFGS: 4 14:11:30 -374.688778 2.9575 BFGS: 5 14:11:30 -375.012242 1.5289 BFGS: 6 14:11:30 -375.168655 1.1053 BFGS: 7 14:11:30 -375.163167 1.7295 BFGS: 8 14:11:30 -375.309296 0.5859 BFGS: 9 14:11:30 -375.307117 1.2326 BFGS: 10 14:11:31 -375.371758 0.2671 BFGS: 11 14:11:31 -375.401910 0.1678 BFGS: 12 14:11:31 -375.427108 0.2672 BFGS: 13 14:11:32 -375.445576 0.1696 BFGS: 14 14:11:32 -375.464399 0.1225 BFGS: 15 14:11:33 -375.478982 0.1316 BFGS: 16 14:11:33 -375.490833 0.1451 BFGS: 17 14:11:33 -375.502928 0.1325 BFGS: 18 14:11:34 -375.515247 0.1441 BFGS: 19 14:11:34 -375.523723 0.1055 BFGS: 20 14:11:34 -375.527741 0.0718 BFGS: 21 14:11:34 -375.529871 0.0571 BFGS: 22 14:11:35 -375.531602 0.0605 BFGS: 23 14:11:35 -375.532769 0.0620 BFGS: 24 14:11:35 -375.533466 0.0615 BFGS: 25 14:11:36 -375.534240 0.0604 BFGS: 26 14:11:36 -375.535611 0.0586 BFGS: 27 14:11:36 -375.538025 0.0693 BFGS: 28 14:11:37 -375.541491 0.0790 BFGS: 29 14:11:37 -375.545348 0.0629 BFGS: 30 14:11:37 -375.548848 0.0716 BFGS: 31 14:11:37 -375.552053 0.0723 BFGS: 32 14:11:38 -375.555407 0.0729 BFGS: 33 14:11:38 -375.559007 0.0697 BFGS: 34 14:11:38 -375.562884 0.0642 BFGS: 35 14:11:38 -375.567184 0.0997 BFGS: 36 14:11:38 -375.571729 0.1261 BFGS: 37 14:11:39 -375.576670 0.1418 BFGS: 38 14:11:40 -375.581956 0.1505 BFGS: 39 14:11:40 -375.587517 0.1551 BFGS: 40 14:11:40 -375.593298 0.1575 BFGS: 41 14:11:41 -375.599260 0.1585 BFGS: 42 14:11:41 -375.605374 0.1588 BFGS: 43 14:11:41 -375.611615 0.1585 BFGS: 44 14:11:41 -375.617965 0.1580 BFGS: 45 14:11:42 -375.624371 0.1571 BFGS: 46 14:11:42 -375.630890 0.1561 BFGS: 47 14:11:43 -375.637480 0.1550 BFGS: 48 14:11:43 -375.644127 0.1537 BFGS: 49 14:11:44 -375.650822 0.1524 BFGS: 50 14:11:44 -375.657555 0.1510 BFGS: 51 14:11:44 -375.664277 0.1495 BFGS: 52 14:11:45 -375.671062 0.1480 BFGS: 53 14:11:45 -375.677861 0.1478 BFGS: 54 14:11:45 -375.684668 0.1484 BFGS: 55 14:11:46 -375.691440 0.1487 BFGS: 56 14:11:46 -375.698241 0.1487 BFGS: 57 14:11:47 -375.705032 0.1485 BFGS: 58 14:11:47 -375.711805 0.1481 BFGS: 59 14:11:48 -375.718553 0.1474 BFGS: 60 14:11:48 -375.725273 0.1466 BFGS: 61 14:11:49 -375.731957 0.1456 BFGS: 62 14:11:50 -375.738602 0.1445 BFGS: 63 14:11:50 -375.745201 0.1432 BFGS: 64 14:11:51 -375.751751 0.1418 BFGS: 65 14:11:52 -375.758247 0.1402 BFGS: 66 14:11:52 -375.764683 0.1385 BFGS: 67 14:11:53 -375.771056 0.1366 BFGS: 68 14:11:53 -375.777361 0.1347 BFGS: 69 14:11:54 -375.783594 0.1331 BFGS: 70 14:11:54 -375.789750 0.1321 BFGS: 71 14:11:55 -375.795826 0.1311 BFGS: 72 14:11:55 -375.801818 0.1299 BFGS: 73 14:11:56 -375.807722 0.1286 BFGS: 74 14:11:56 -375.813534 0.1272 BFGS: 75 14:11:57 -375.819251 0.1257 BFGS: 76 14:11:57 -375.824868 0.1241 BFGS: 77 14:11:58 -375.830382 0.1223 BFGS: 78 14:11:59 -375.835790 0.1205 BFGS: 79 14:12:00 -375.841088 0.1186 BFGS: 80 14:12:00 -375.846273 0.1167 BFGS: 81 14:12:01 -375.851340 0.1146 BFGS: 82 14:12:02 -375.856288 0.1124 BFGS: 83 14:12:02 -375.861112 0.1101 BFGS: 84 14:12:03 -375.865808 0.1078 BFGS: 85 14:12:04 -375.870375 0.1053 BFGS: 86 14:12:04 -375.874809 0.1028 BFGS: 87 14:12:05 -375.879106 0.1001 BFGS: 88 14:12:05 -375.883263 0.0974 BFGS: 89 14:12:06 -375.887277 0.0946 BFGS: 90 14:12:06 -375.891146 0.0917 BFGS: 91 14:12:07 -375.894903 0.0886 BFGS: 92 14:12:07 -375.898472 0.0855 BFGS: 93 14:12:07 -375.901886 0.0823 BFGS: 94 14:12:08 -375.905144 0.0790 BFGS: 95 14:12:08 -375.908244 0.0756 BFGS: 96 14:12:09 -375.911182 0.0721 BFGS: 97 14:12:09 -375.913958 0.0684 BFGS: 98 14:12:09 -375.916571 0.0647 BFGS: 99 14:12:10 -375.919018 0.0608 BFGS: 100 14:12:10 -375.921301 0.0568 BFGS: 101 14:12:11 -375.923420 0.0527 BFGS: 102 14:12:12 -375.925376 0.0485 BFGS: 103 14:12:12 -375.927174 0.0441 BFGS: 104 14:12:13 -375.928817 0.0396 BFGS: 105 14:12:14 -375.930315 0.0361 BFGS: 106 14:12:14 -375.931679 0.0355 BFGS: 107 14:12:15 -375.932926 0.0349 BFGS: 108 14:12:15 -375.934121 0.0344 BFGS: 109 14:12:16 -375.935221 0.0350 BFGS: 110 14:12:16 -375.936314 0.0390 BFGS: 111 14:12:17 -375.937466 0.0433 BFGS: 112 14:12:18 -375.938755 0.0488 BFGS: 113 14:12:18 -375.940233 0.0552 BFGS: 114 14:12:19 -375.942066 0.0618 BFGS: 115 14:12:19 -375.944306 0.0686 BFGS: 116 14:12:19 -375.947031 0.0755 BFGS: 117 14:12:20 -375.950313 0.0825 BFGS: 118 14:12:20 -375.954215 0.0895 BFGS: 119 14:12:20 -375.958787 0.0964 BFGS: 120 14:12:20 -375.964073 0.1030 BFGS: 121 14:12:20 -375.970097 0.1093 BFGS: 122 14:12:21 -375.976870 0.1150 BFGS: 123 14:12:21 -375.984375 0.1200 BFGS: 124 14:12:21 -375.992568 0.1237 BFGS: 125 14:12:22 -376.001413 0.1259 BFGS: 126 14:12:22 -376.010717 0.1280 BFGS: 127 14:12:23 -376.020409 0.1296 BFGS: 128 14:12:23 -376.028951 0.1248 BFGS: 129 14:12:24 -376.037242 0.1001 BFGS: 130 14:12:24 -376.040898 0.0759 BFGS: 131 14:12:25 -376.044321 0.0741 BFGS: 132 14:12:25 -376.046745 0.0737 BFGS: 133 14:12:26 -376.048492 0.0524 BFGS: 134 14:12:26 -376.049823 0.0342 BFGS: 135 14:12:27 -376.050623 0.0528 BFGS: 136 14:12:27 -376.051344 0.0583 BFGS: 137 14:12:28 -376.052045 0.0527 BFGS: 138 14:12:28 -376.052724 0.0352 BFGS: 139 14:12:29 -376.053247 0.0167 BFGS: 140 14:12:29 -376.053701 0.0201 BFGS: 141 14:12:29 -376.054213 0.0300 BFGS: 142 14:12:29 -376.054549 0.0275 BFGS: 143 14:12:30 -376.054776 0.0158 BFGS: 144 14:12:30 -376.054870 0.0126 BFGS: 145 14:12:30 -376.054953 0.0143 BFGS: 146 14:12:30 -376.055054 0.0179 BFGS: 147 14:12:30 -376.055156 0.0148 BFGS: 148 14:12:30 -376.055237 0.0142 BFGS: 149 14:12:30 -376.055305 0.0162 BFGS: 150 14:12:31 -376.055390 0.0175 BFGS: 151 14:12:31 -376.055487 0.0192 BFGS: 152 14:12:31 -376.055701 0.0197 BFGS: 153 14:12:31 -376.056025 0.0205 BFGS: 154 14:12:31 -376.056483 0.0274 BFGS: 155 14:12:31 -376.057133 0.0427 BFGS: 156 14:12:32 -376.057979 0.0479 BFGS: 157 14:12:32 -376.058955 0.0478 BFGS: 158 14:12:32 -376.059662 0.0378 BFGS: 159 14:12:32 -376.060244 0.0188 BFGS: 160 14:12:32 -376.060527 0.0210 BFGS: 161 14:12:32 -376.060648 0.0171 BFGS: 162 14:12:32 -376.060694 0.0111 BFGS: 163 14:12:32 -376.060717 0.0122 BFGS: 164 14:12:33 -376.060744 0.0133 BFGS: 165 14:12:33 -376.060790 0.0141 BFGS: 166 14:12:33 -376.060857 0.0141 BFGS: 167 14:12:33 -376.060932 0.0126 BFGS: 168 14:12:33 -376.061003 0.0104 BFGS: 169 14:12:34 -376.061088 0.0138 BFGS: 170 14:12:34 -376.061236 0.0235 BFGS: 171 14:12:34 -376.061524 0.0340 BFGS: 172 14:12:34 -376.062074 0.0389 BFGS: 173 14:12:34 -376.062759 0.0374 BFGS: 174 14:12:35 -376.063431 0.0376 BFGS: 175 14:12:35 -376.064101 0.0400 BFGS: 176 14:12:35 -376.064759 0.0407 BFGS: 177 14:12:36 -376.065398 0.0403 BFGS: 178 14:12:36 -376.066011 0.0389 BFGS: 179 14:12:36 -376.066591 0.0368 BFGS: 180 14:12:36 -376.067131 0.0341 BFGS: 181 14:12:36 -376.067625 0.0310 BFGS: 182 14:12:36 -376.068066 0.0274 BFGS: 183 14:12:37 -376.068450 0.0235 BFGS: 184 14:12:37 -376.068773 0.0193 BFGS: 185 14:12:37 -376.069033 0.0150 BFGS: 186 14:12:37 -376.069230 0.0140 BFGS: 187 14:12:37 -376.069357 0.0117 BFGS: 188 14:12:37 -376.069454 0.0083 BFGS: 189 14:12:37 -376.069550 0.0053 BFGS: 190 14:12:38 -376.069573 0.0033 BFGS: 191 14:12:38 -376.069577 0.0018 BFGS: 192 14:12:38 -376.069578 0.0016 BFGS: 193 14:12:38 -376.069579 0.0017 BFGS: 194 14:12:38 -376.069582 0.0033 BFGS: 195 14:12:38 -376.069588 0.0054 BFGS: 196 14:12:38 -376.069601 0.0084 BFGS: 197 14:12:38 -376.069632 0.0123 BFGS: 198 14:12:39 -376.069707 0.0174 BFGS: 199 14:12:39 -376.069856 0.0219 BFGS: 200 14:12:39 -376.070073 0.0211 BFGS: 201 14:12:39 -376.070241 0.0127 BFGS: 202 14:12:39 -376.070297 0.0036 BFGS: 203 14:12:39 -376.070303 0.0006 BFGS: 204 14:12:39 -376.070303 0.0004 BFGS: 205 14:12:40 -376.070303 0.0003 BFGS: 206 14:12:40 -376.070303 0.0003 BFGS: 207 14:12:40 -376.070303 0.0003 BFGS: 208 14:12:40 -376.070303 0.0003 BFGS: 209 14:12:40 -376.070303 0.0003 BFGS: 210 14:12:40 -376.070303 0.0003 BFGS: 211 14:12:40 -376.070303 0.0003 BFGS: 212 14:12:40 -376.070304 0.0004 BFGS: 213 14:12:41 -376.070304 0.0007 BFGS: 214 14:12:41 -376.070305 0.0011 BFGS: 215 14:12:41 -376.070308 0.0016 BFGS: 216 14:12:41 -376.070315 0.0021 BFGS: 217 14:12:41 -376.070325 0.0022 BFGS: 218 14:12:41 -376.070334 0.0014 BFGS: 219 14:12:41 -376.070338 0.0004 BFGS: 220 14:12:41 -376.070338 0.0001 BFGS: 221 14:12:42 -376.070338 0.0000 BFGS: 222 14:12:42 -376.070338 0.0000 BFGS: 223 14:12:42 -376.070338 0.0000 BFGS: 224 14:12:42 -376.070338 0.0000 BFGS: 225 14:12:42 -376.070338 0.0000 BFGS: 226 14:12:42 -376.070338 0.0000 BFGS: 227 14:12:42 -376.070338 0.0000 BFGS: 228 14:12:42 -376.070338 0.0000 BFGS: 229 14:12:43 -376.070338 0.0000 BFGS: 230 14:12:43 -376.070338 0.0000 BFGS: 231 14:12:43 -376.070338 0.0000 BFGS: 232 14:12:43 -376.070338 0.0000 BFGS: 233 14:12:43 -376.070338 0.0000 BFGS: 234 14:12:43 -376.070338 0.0000 BFGS: 235 14:12:43 -376.070338 0.0000 BFGS: 236 14:12:43 -376.070338 0.0000 BFGS: 237 14:12:44 -376.070338 0.0000 BFGS: 238 14:12:44 -376.070338 0.0000 BFGS: 239 14:12:44 -376.070338 0.0000 BFGS: 240 14:12:44 -376.070338 0.0000 BFGS: 241 14:12:44 -376.070338 0.0000 BFGS: 242 14:12:44 -376.070338 0.0000 BFGS: 243 14:12:44 -376.070338 0.0000 BFGS: 244 14:12:44 -376.070338 0.0000 BFGS: 245 14:12:45 -376.070338 0.0000 BFGS: 246 14:12:45 -376.070338 0.0000 BFGS: 247 14:12:45 -376.070338 0.0000 BFGS: 248 14:12:45 -376.070338 0.0000 BFGS: 249 14:12:45 -376.070338 0.0000 BFGS: 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-376.070338 0.0000 BFGS: 277 14:12:49 -376.070338 0.0000 BFGS: 278 14:12:49 -376.070338 0.0000 BFGS: 279 14:12:50 -376.070338 0.0000 BFGS: 280 14:12:50 -376.070338 0.0000 BFGS: 281 14:12:50 -376.070338 0.0000 BFGS: 282 14:12:50 -376.070338 0.0000 BFGS: 283 14:12:50 -376.070338 0.0000 BFGS: 284 14:12:50 -376.070338 0.0000 BFGS: 285 14:12:50 -376.070338 0.0000 BFGS: 286 14:12:50 -376.070338 0.0000 BFGS: 287 14:12:51 -376.070338 0.0000 BFGS: 288 14:12:51 -376.070338 0.0000 BFGS: 289 14:12:51 -376.070338 0.0000 BFGS: 290 14:12:52 -376.070338 0.0000 BFGS: 291 14:12:52 -376.070338 0.0000 BFGS: 292 14:12:53 -376.070338 0.0000 BFGS: 293 14:12:53 -376.070338 0.0000 BFGS: 294 14:12:53 -376.070338 0.0000 BFGS: 295 14:12:54 -376.070338 0.0000 BFGS: 296 14:12:54 -376.070338 0.0000 BFGS: 297 14:12:54 -376.070338 0.0000 BFGS: 298 14:12:55 -376.070338 0.0000 BFGS: 299 14:12:55 -376.070338 0.0000 BFGS: 300 14:12:55 -376.070338 0.0000 BFGS: 301 14:12:56 -376.070338 0.0000 BFGS: 302 14:12:56 -376.070338 0.0000 BFGS: 303 14:12:56 -376.070338 0.0000 BFGS: 304 14:12:57 -376.070338 0.0000 BFGS: 305 14:12:57 -376.070338 0.0000 BFGS: 306 14:12:58 -376.070338 0.0000 BFGS: 307 14:12:58 -376.070338 0.0000 BFGS: 308 14:12:59 -376.070338 0.0000 BFGS: 309 14:12:59 -376.070338 0.0000 BFGS: 310 14:12:59 -376.070338 0.0000 BFGS: 311 14:13:00 -376.070338 0.0000 BFGS: 312 14:13:00 -376.070338 0.0000 BFGS: 313 14:13:01 -376.070338 0.0000 BFGS: 314 14:13:01 -376.070338 0.0000 BFGS: 315 14:13:01 -376.070338 0.0000 BFGS: 316 14:13:02 -376.070338 0.0000 BFGS: 317 14:13:02 -376.070338 0.0000 BFGS: 318 14:13:03 -376.070338 0.0000 BFGS: 319 14:13:03 -376.070338 0.0000 BFGS: 320 14:13:03 -376.070338 0.0000 BFGS: 321 14:13:04 -376.070338 0.0000 BFGS: 322 14:13:04 -376.070338 0.0000 BFGS: 323 14:13:05 -376.070338 0.0000 BFGS: 324 14:13:05 -376.070338 0.0000 BFGS: 325 14:13:05 -376.070338 0.0000 BFGS: 326 14:13:06 -376.070338 0.0000 BFGS: 327 14:13:06 -376.070338 0.0000 BFGS: 328 14:13:06 -376.070338 0.0000 BFGS: 329 14:13:07 -376.070338 0.0000 BFGS: 330 14:13:07 -376.070338 0.0000 BFGS: 331 14:13:08 -376.070338 0.0000 BFGS: 332 14:13:08 -376.070338 0.0000 BFGS: 333 14:13:09 -376.070338 0.0000 BFGS: 334 14:13:09 -376.070338 0.0000 BFGS: 335 14:13:09 -376.070338 0.0000 BFGS: 336 14:13:10 -376.070338 0.0000 BFGS: 337 14:13:10 -376.070338 0.0000 BFGS: 338 14:13:10 -376.070338 0.0000 BFGS: 339 14:13:10 -376.070338 0.0000 BFGS: 340 14:13:11 -376.070338 0.0000 BFGS: 341 14:13:11 -376.070338 0.0000 BFGS: 342 14:13:11 -376.070338 0.0000 BFGS: 343 14:13:12 -376.070338 0.0000 BFGS: 344 14:13:12 -376.070338 0.0000 BFGS: 345 14:13:12 -376.070338 0.0000 BFGS: 346 14:13:12 -376.070338 0.0000 BFGS: 347 14:13:13 -376.070338 0.0000 BFGS: 348 14:13:13 -376.070338 0.0000 BFGS: 349 14:13:13 -376.070338 0.0000 BFGS: 350 14:13:14 -376.070338 0.0000 BFGS: 351 14:13:14 -376.070338 0.0000 BFGS: 352 14:13:14 -376.070338 0.0000 BFGS: 353 14:13:15 -376.070338 0.0000 BFGS: 354 14:13:15 -376.070338 0.0000 BFGS: 355 14:13:15 -376.070338 0.0000 BFGS: 356 14:13:16 -376.070338 0.0000 BFGS: 357 14:13:16 -376.070338 0.0000 BFGS: 358 14:13:16 -376.070338 0.0000 BFGS: 359 14:13:17 -376.070338 0.0000 BFGS: 360 14:13:17 -376.070338 0.0000 BFGS: 361 14:13:17 -376.070338 0.0000 BFGS: 362 14:13:17 -376.070338 0.0000 BFGS: 363 14:13:18 -376.070338 0.0000 BFGS: 364 14:13:18 -376.070338 0.0000 BFGS: 365 14:13:18 -376.070338 0.0000 BFGS: 366 14:13:18 -376.070338 0.0000 BFGS: 367 14:13:19 -376.070338 0.0000 BFGS: 368 14:13:19 -376.070338 0.0000 BFGS: 369 14:13:19 -376.070338 0.0000 BFGS: 370 14:13:20 -376.070338 0.0000 BFGS: 371 14:13:20 -376.070338 0.0000 BFGS: 372 14:13:20 -376.070338 0.0000 BFGS: 373 14:13:20 -376.070338 0.0000 BFGS: 374 14:13:21 -376.070338 0.0000 BFGS: 375 14:13:21 -376.070338 0.0000 BFGS: 376 14:13:21 -376.070338 0.0000 BFGS: 377 14:13:21 -376.070338 0.0000 BFGS: 378 14:13:22 -376.070338 0.0000 BFGS: 379 14:13:22 -376.070338 0.0000 BFGS: 380 14:13:22 -376.070338 0.0000 BFGS: 381 14:13:23 -376.070338 0.0000 BFGS: 382 14:13:23 -376.070338 0.0000 BFGS: 383 14:13:23 -376.070338 0.0000 BFGS: 384 14:13:24 -376.070338 0.0000 BFGS: 385 14:13:24 -376.070338 0.0000 BFGS: 386 14:13:24 -376.070338 0.0000 Minimization converged after 386 steps. Maximum force component: 9.397257442072786e-09 eV/Angstrom Maximum stress component: 3.0667484653054564e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 9.93758938e-01 2.50000000e-01] [5.00000000e-01 5.06241062e-01 7.50000000e-01] [9.60935545e-31 6.24106228e-03 7.50000000e-01] [5.00000000e-01 4.93758938e-01 2.50000000e-01] [2.65987839e-01 6.35893431e-01 3.25655599e-01] [2.34012161e-01 8.64106569e-01 8.25655599e-01] [7.34012161e-01 6.35893431e-01 1.74344401e-01] [7.65987839e-01 8.64106569e-01 6.74344401e-01] [7.34012161e-01 3.64106569e-01 6.74344401e-01] [7.65987839e-01 1.35893431e-01 1.74344401e-01] [2.65987839e-01 3.64106569e-01 8.25655599e-01] [2.34012161e-01 1.35893431e-01 3.25655599e-01] [4.15166100e-01 8.34176119e-01 3.88906813e-01] [8.48339003e-02 6.65823881e-01 8.88906813e-01] [5.84833900e-01 8.34176119e-01 1.11093187e-01] [9.15166100e-01 6.65823881e-01 6.11093187e-01] [5.84833900e-01 1.65823881e-01 6.11093187e-01] [9.15166100e-01 3.34176119e-01 1.11093187e-01] [4.15166100e-01 1.65823881e-01 8.88906813e-01] [8.48339003e-02 3.34176119e-01 3.88906813e-01] [4.50970625e-01 4.32174504e-01 3.59739170e-01] [4.90293745e-02 6.78254958e-02 8.59739170e-01] [5.49029375e-01 4.32174504e-01 1.40260830e-01] [9.50970625e-01 6.78254958e-02 6.40260830e-01] [5.49029375e-01 5.67825496e-01 6.40260830e-01] [9.50970625e-01 9.32174504e-01 1.40260830e-01] [4.50970625e-01 5.67825496e-01 8.59739170e-01] [4.90293745e-02 9.32174504e-01 3.59739170e-01] [3.11954901e-01 6.09214188e-01 4.62677239e-01] [1.88045099e-01 8.90785812e-01 9.62677239e-01] [6.88045099e-01 6.09214188e-01 3.73227614e-02] [8.11954901e-01 8.90785812e-01 5.37322761e-01] [6.88045099e-01 3.90785812e-01 5.37322761e-01] [8.11954901e-01 1.09214188e-01 3.73227614e-02] [3.11954901e-01 3.90785812e-01 9.62677239e-01] [1.88045099e-01 1.09214188e-01 4.62677239e-01] [1.34898868e-01 6.02865968e-01 3.15798634e-01] [3.65101132e-01 8.97134032e-01 8.15798634e-01] [8.65101132e-01 6.02865968e-01 1.84201366e-01] [6.34898868e-01 8.97134032e-01 6.84201366e-01] [8.65101132e-01 3.97134032e-01 6.84201366e-01] [6.34898868e-01 1.02865968e-01 1.84201366e-01] [1.34898868e-01 3.97134032e-01 8.15798634e-01] [3.65101132e-01 1.02865968e-01 3.15798634e-01] [4.99520752e-01 7.61705141e-01 4.47649645e-01] [4.79247551e-04 7.38294859e-01 9.47649645e-01] [5.00479248e-01 7.61705141e-01 5.23503553e-02] [9.99520752e-01 7.38294859e-01 5.52350355e-01] [5.00479248e-01 2.38294859e-01 5.52350355e-01] [9.99520752e-01 2.61705141e-01 5.23503553e-02] [4.99520752e-01 2.38294859e-01 9.47649645e-01] [4.79247551e-04 2.61705141e-01 4.47649645e-01] [3.71699343e-01 8.94282574e-01 5.03013446e-01] [1.28300657e-01 6.05717426e-01 3.01344648e-03] [6.28300657e-01 8.94282574e-01 9.96986554e-01] [8.71699343e-01 6.05717426e-01 4.96986554e-01] [6.28300657e-01 1.05717426e-01 4.96986554e-01] [8.71699343e-01 3.94282574e-01 9.96986554e-01] [3.71699343e-01 1.05717426e-01 3.01344648e-03] [1.28300657e-01 3.94282574e-01 5.03013446e-01] [0.00000000e+00 4.12790006e-01 2.50000000e-01] [5.00000000e-01 8.72099942e-02 7.50000000e-01] [3.20966249e-31 5.87209994e-01 7.50000000e-01] [5.00000000e-01 9.12790006e-01 2.50000000e-01] [3.68094175e-01 5.78778904e-01 1.79006202e-01] [1.31905825e-01 9.21221096e-01 6.79006202e-01] [6.31905825e-01 5.78778904e-01 3.20993798e-01] [8.68094175e-01 9.21221096e-01 8.20993798e-01] [6.31905825e-01 4.21221096e-01 8.20993798e-01] [8.68094175e-01 7.87789042e-02 3.20993798e-01] [3.68094175e-01 4.21221096e-01 6.79006202e-01] [1.31905825e-01 7.87789042e-02 1.79006202e-01] [2.73229966e-01 7.73996735e-01 2.93140098e-01] [2.26770034e-01 7.26003265e-01 7.93140098e-01] [7.26770034e-01 7.73996735e-01 2.06859902e-01] [7.73229966e-01 7.26003265e-01 7.06859902e-01] [7.26770034e-01 2.26003265e-01 7.06859902e-01] [7.73229966e-01 2.73996735e-01 2.06859902e-01] [2.73229966e-01 2.26003265e-01 7.93140098e-01] [2.26770034e-01 2.73996735e-01 2.93140098e-01]] cellpar = Cell([[7.9118447454125755, 2.602990748714599e-36, 0.0], [5.114585378054568e-35, 10.46581395689943, 0.0], [0.0, 0.0, 7.2582777099151]]) forces = [[ 2.85225035e-44 5.83646949e-09 -2.93159502e-27] [-2.85225035e-44 -5.83646949e-09 -1.46579751e-27] [-2.85225035e-44 -5.83646949e-09 1.46579751e-27] [ 2.85225035e-44 5.83646949e-09 2.93159502e-27] [ 2.31552629e-09 1.34457783e-09 -9.39725744e-09] [-2.31552629e-09 -1.34457783e-09 -9.39725744e-09] [-2.31552629e-09 1.34457783e-09 9.39725744e-09] [ 2.31552629e-09 -1.34457783e-09 9.39725744e-09] [-2.31552629e-09 -1.34457783e-09 9.39725744e-09] [ 2.31552629e-09 1.34457783e-09 9.39725744e-09] [ 2.31552629e-09 -1.34457783e-09 -9.39725744e-09] [-2.31552629e-09 1.34457783e-09 -9.39725744e-09] [ 3.84997484e-09 -7.37954544e-10 1.41943951e-09] [-3.84997484e-09 7.37954544e-10 1.41943951e-09] [-3.84997484e-09 -7.37954544e-10 -1.41943951e-09] [ 3.84997484e-09 7.37954544e-10 -1.41943951e-09] [-3.84997484e-09 7.37954544e-10 -1.41943951e-09] [ 3.84997484e-09 -7.37954544e-10 -1.41943951e-09] [ 3.84997484e-09 7.37954544e-10 1.41943951e-09] [-3.84997484e-09 -7.37954544e-10 1.41943951e-09] [ 5.21303832e-10 -4.63614493e-10 2.08842212e-09] [-5.21303832e-10 4.63614493e-10 2.08842212e-09] [-5.21303832e-10 -4.63614493e-10 -2.08842212e-09] [ 5.21303832e-10 4.63614493e-10 -2.08842212e-09] [-5.21303832e-10 4.63614493e-10 -2.08842212e-09] [ 5.21303832e-10 -4.63614493e-10 -2.08842212e-09] [ 5.21303832e-10 4.63614493e-10 2.08842212e-09] [-5.21303832e-10 -4.63614493e-10 2.08842212e-09] [-3.65264144e-09 -2.73977455e-09 1.28880853e-09] [ 3.65264144e-09 2.73977455e-09 1.28880853e-09] [ 3.65264144e-09 -2.73977455e-09 -1.28880853e-09] [-3.65264144e-09 2.73977455e-09 -1.28880853e-09] [ 3.65264144e-09 2.73977455e-09 -1.28880853e-09] [-3.65264144e-09 -2.73977455e-09 -1.28880853e-09] [-3.65264144e-09 2.73977455e-09 1.28880853e-09] [ 3.65264144e-09 -2.73977455e-09 1.28880853e-09] [ 4.53555265e-10 2.51759586e-09 6.85329447e-09] [-4.53555265e-10 -2.51759586e-09 6.85329447e-09] [-4.53555265e-10 2.51759586e-09 -6.85329447e-09] [ 4.53555265e-10 -2.51759586e-09 -6.85329447e-09] [-4.53555265e-10 -2.51759586e-09 -6.85329447e-09] [ 4.53555265e-10 2.51759586e-09 -6.85329447e-09] [ 4.53555265e-10 -2.51759586e-09 6.85329447e-09] [-4.53555265e-10 2.51759586e-09 6.85329447e-09] [ 5.05567603e-09 -1.61650397e-09 5.97214450e-09] [-5.05567603e-09 1.61650397e-09 5.97214450e-09] [-5.05567603e-09 -1.61650397e-09 -5.97214450e-09] [ 5.05567603e-09 1.61650397e-09 -5.97214450e-09] [-5.05567603e-09 1.61650397e-09 -5.97214450e-09] [ 5.05567603e-09 -1.61650397e-09 -5.97214450e-09] [ 5.05567603e-09 1.61650397e-09 5.97214450e-09] [-5.05567603e-09 -1.61650397e-09 5.97214450e-09] [-1.33408730e-09 -2.77329492e-10 -1.81798054e-09] [ 1.33408730e-09 2.77329492e-10 -1.81798054e-09] [ 1.33408730e-09 -2.77329492e-10 1.81798054e-09] [-1.33408730e-09 2.77329492e-10 1.81798054e-09] [ 1.33408730e-09 2.77329492e-10 1.81798054e-09] [-1.33408730e-09 -2.77329492e-10 1.81798054e-09] [-1.33408730e-09 2.77329492e-10 -1.81798054e-09] [ 1.33408730e-09 -2.77329492e-10 -1.81798054e-09] [ 3.06272045e-45 6.26714778e-10 0.00000000e+00] [-3.06272045e-45 -6.26714778e-10 0.00000000e+00] [-3.06272045e-45 -6.26714778e-10 0.00000000e+00] [ 3.06272045e-45 6.26714778e-10 0.00000000e+00] [ 5.63557799e-09 -1.86628900e-09 4.99073662e-09] [-5.63557799e-09 1.86628900e-09 4.99073662e-09] [-5.63557799e-09 -1.86628900e-09 -4.99073662e-09] [ 5.63557799e-09 1.86628900e-09 -4.99073662e-09] [-5.63557799e-09 1.86628900e-09 -4.99073662e-09] [ 5.63557799e-09 -1.86628900e-09 -4.99073662e-09] [ 5.63557799e-09 1.86628900e-09 4.99073662e-09] [-5.63557799e-09 -1.86628900e-09 4.99073662e-09] [-6.72708061e-09 -8.34750348e-10 -3.19009927e-09] [ 6.72708061e-09 8.34750348e-10 -3.19009927e-09] [ 6.72708061e-09 -8.34750348e-10 3.19009927e-09] [-6.72708061e-09 8.34750348e-10 3.19009927e-09] [ 6.72708061e-09 8.34750348e-10 3.19009927e-09] [-6.72708061e-09 -8.34750348e-10 3.19009927e-09] [-6.72708061e-09 8.34750348e-10 -3.19009927e-09] [ 6.72708061e-09 -8.34750348e-10 -3.19009927e-09]] stress = [-2.11254329e-10 3.06674847e-10 -3.02286544e-10 0.00000000e+00 0.00000000e+00 9.52685745e-33] energy per atom = -4.647049823045521 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0