element(s): ['C', 'O'] AFLOW prototype label: AB2_hR24_167_be_cf Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.452872', '1.238021', '0.090834503', '0.5013467', '0.9033208', '0.33384816', '0.40595566'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'O', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.2513467 0. 0.25 ] [0. 0. 0.0908345 ] [0.35561259 0.14175255 0.54770821]] spacegroup = 167 cell = [[10.4529, 0, 0], [-5.22645, 9.0524769432184, 0], [0, 0, 12.9409]] ========================================= Step Time Energy fmax BFGS: 0 14:16:33 -354.776254 27.724143 BFGS: 1 14:16:34 -411.544863 14.298659 BFGS: 2 14:16:34 -421.415785 5.722064 BFGS: 3 14:16:35 -421.588064 4.323147 BFGS: 4 14:16:35 -420.893353 5.229348 BFGS: 5 14:16:36 -422.175787 2.279725 BFGS: 6 14:16:37 -422.228624 0.670247 BFGS: 7 14:16:38 -422.233047 0.164277 BFGS: 8 14:16:39 -422.233847 0.052847 BFGS: 9 14:16:40 -422.234000 0.043693 BFGS: 10 14:16:41 -422.234486 0.091417 BFGS: 11 14:16:41 -422.235890 0.241461 BFGS: 12 14:16:41 -422.239176 0.452482 BFGS: 13 14:16:41 -422.244290 0.618073 BFGS: 14 14:16:42 -422.249753 0.694642 BFGS: 15 14:16:42 -422.255499 0.716359 BFGS: 16 14:16:43 -422.261317 0.700084 BFGS: 17 14:16:43 -422.266977 0.656097 BFGS: 18 14:16:43 -422.272264 0.591910 BFGS: 19 14:16:44 -422.276999 0.513171 BFGS: 20 14:16:44 -422.281050 0.424261 BFGS: 21 14:16:45 -422.284332 0.328520 BFGS: 22 14:16:45 -422.286804 0.228506 BFGS: 23 14:16:46 -422.288462 0.126290 BFGS: 24 14:16:46 -422.289358 0.034850 BFGS: 25 14:16:47 -422.289677 0.045359 BFGS: 26 14:16:48 -422.289767 0.078707 BFGS: 27 14:16:48 -422.290955 0.131696 BFGS: 28 14:16:49 -422.296532 0.325682 BFGS: 29 14:16:49 -422.301625 0.455664 BFGS: 30 14:16:50 -422.305562 0.528777 BFGS: 31 14:16:50 -422.309627 0.570767 BFGS: 32 14:16:51 -422.313717 0.591233 BFGS: 33 14:16:51 -422.317745 0.595567 BFGS: 34 14:16:52 -422.321643 0.587824 BFGS: 35 14:16:53 -422.325359 0.571091 BFGS: 36 14:16:54 -422.328859 0.547739 BFGS: 37 14:16:55 -422.332123 0.519572 BFGS: 38 14:16:55 -422.335139 0.487953 BFGS: 39 14:16:56 -422.337902 0.453899 BFGS: 40 14:16:57 -422.340413 0.418164 BFGS: 41 14:16:57 -422.342617 0.381259 BFGS: 42 14:16:58 -422.345036 0.321658 BFGS: 43 14:16:59 -422.347030 0.269928 BFGS: 44 14:16:59 -422.348489 0.232941 BFGS: 45 14:16:59 -422.349824 0.181523 BFGS: 46 14:17:00 -422.350681 0.140822 BFGS: 47 14:17:00 -422.350985 0.065888 BFGS: 48 14:17:01 -422.351168 0.022772 BFGS: 49 14:17:02 -422.351203 0.030411 BFGS: 50 14:17:02 -422.351437 0.047603 BFGS: 51 14:17:03 -422.351668 0.040052 BFGS: 52 14:17:03 -422.351873 0.007933 BFGS: 53 14:17:04 -422.352016 0.019014 BFGS: 54 14:17:04 -422.352199 0.038658 BFGS: 55 14:17:05 -422.352376 0.033462 BFGS: 56 14:17:05 -422.352556 0.004752 BFGS: 57 14:17:06 -422.352700 0.033316 BFGS: 58 14:17:06 -422.352836 0.063534 BFGS: 59 14:17:06 -422.352975 0.072215 BFGS: 60 14:17:07 -422.353084 0.048994 BFGS: 61 14:17:07 -422.353127 0.015580 BFGS: 62 14:17:07 -422.353135 0.002447 BFGS: 63 14:17:08 -422.353136 0.002706 BFGS: 64 14:17:08 -422.353137 0.002718 BFGS: 65 14:17:08 -422.353139 0.002711 BFGS: 66 14:17:08 -422.353143 0.002686 BFGS: 67 14:17:08 -422.353152 0.002628 BFGS: 68 14:17:08 -422.353171 0.002730 BFGS: 69 14:17:09 -422.353214 0.004155 BFGS: 70 14:17:09 -422.353307 0.005963 BFGS: 71 14:17:09 -422.353455 0.007040 BFGS: 72 14:17:09 -422.353578 0.006786 BFGS: 73 14:17:09 -422.353651 0.008292 BFGS: 74 14:17:09 -422.353745 0.007359 BFGS: 75 14:17:09 -422.353814 0.003584 BFGS: 76 14:17:09 -422.353858 0.001901 BFGS: 77 14:17:10 -422.353870 0.000728 BFGS: 78 14:17:10 -422.353870 0.000322 BFGS: 79 14:17:10 -422.353868 0.002321 BFGS: 80 14:17:10 -422.353871 0.000352 BFGS: 81 14:17:10 -422.353871 0.000368 BFGS: 82 14:17:10 -422.353838 0.002260 BFGS: 83 14:17:10 -422.353872 0.000372 BFGS: 84 14:17:10 -422.353869 0.002480 BFGS: 85 14:17:11 -422.353872 0.000366 BFGS: 86 14:17:11 -422.353872 0.002497 BFGS: 87 14:17:11 -422.353873 0.000358 BFGS: 88 14:17:11 -422.353873 0.000354 BFGS: 89 14:17:11 -422.353871 0.002593 BFGS: 90 14:17:11 -422.353873 0.002512 BFGS: 91 14:17:12 -422.353860 0.002293 BFGS: 92 14:17:12 -422.353868 0.000978 BFGS: 93 14:17:12 -422.353872 0.000290 BFGS: 94 14:17:13 -422.353872 0.000347 BFGS: 95 14:17:13 -422.353808 0.003369 BFGS: 96 14:17:13 -422.353866 0.002701 BFGS: 97 14:17:13 -422.353775 0.005021 BFGS: 98 14:17:13 -422.353813 0.001930 BFGS: 99 14:17:14 -422.353817 0.004025 BFGS: 100 14:17:14 -422.353834 0.000710 BFGS: 101 14:17:14 -422.353846 0.000477 BFGS: 102 14:17:14 -422.353752 0.003538 BFGS: 103 14:17:14 -422.353857 0.000502 BFGS: 104 14:17:14 -422.353864 0.000550 BFGS: 105 14:17:14 -422.353720 0.002836 BFGS: 106 14:17:14 -422.353870 0.000347 BFGS: 107 14:17:14 -422.353864 0.002619 BFGS: 108 14:17:14 -422.353871 0.000309 BFGS: 109 14:17:15 -422.353871 0.000321 BFGS: 110 14:17:15 -422.353776 0.002521 BFGS: 111 14:17:15 -422.353866 0.002498 BFGS: 112 14:17:15 -422.353362 0.014638 BFGS: 113 14:17:15 -422.353696 0.005643 BFGS: 114 14:17:15 -422.353782 0.005341 BFGS: 115 14:17:15 -422.353787 0.001479 BFGS: 116 14:17:15 -422.353822 0.000681 BFGS: 117 14:17:15 -422.353756 0.003646 BFGS: 118 14:17:15 -422.353842 0.000723 BFGS: 119 14:17:15 -422.353854 0.000812 BFGS: 120 14:17:15 -422.353724 0.002491 BFGS: 121 14:17:15 -422.353863 0.000658 BFGS: 122 14:17:15 -422.353869 0.000557 BFGS: 123 14:17:15 -422.353720 0.002715 BFGS: 124 14:17:15 -422.353866 0.002448 BFGS: 125 14:17:15 -422.353712 0.002683 BFGS: 126 14:17:15 -422.353780 0.001074 BFGS: 127 14:17:15 -422.353756 0.002617 BFGS: 128 14:17:15 -422.353821 0.000716 BFGS: 129 14:17:16 -422.353842 0.000553 BFGS: 130 14:17:16 -422.353720 0.002798 BFGS: 131 14:17:16 -422.353856 0.000438 BFGS: 132 14:17:16 -422.353864 0.000366 BFGS: 133 14:17:16 -422.353720 0.002745 BFGS: 134 14:17:16 -422.353871 0.000321 BFGS: 135 14:17:16 -422.353863 0.002568 BFGS: 136 14:17:16 -422.353871 0.000344 BFGS: 137 14:17:16 -422.353872 0.000344 BFGS: 138 14:17:16 -422.353723 0.002504 BFGS: 139 14:17:16 -422.353861 0.002539 BFGS: 140 14:17:16 -422.353670 0.001889 BFGS: 141 14:17:16 -422.353764 0.000936 BFGS: 142 14:17:16 -422.353721 0.002574 BFGS: 143 14:17:16 -422.353816 0.000632 BFGS: 144 14:17:17 -422.353841 0.000558 BFGS: 145 14:17:17 -422.353721 0.002480 BFGS: 146 14:17:17 -422.353855 0.000492 BFGS: 147 14:17:17 -422.353864 0.000438 BFGS: 148 14:17:17 -422.353720 0.002622 BFGS: 149 14:17:17 -422.353870 0.000378 BFGS: 150 14:17:17 -422.353864 0.002515 BFGS: 151 14:17:17 -422.353871 0.000391 BFGS: 152 14:17:17 -422.353871 0.000378 BFGS: 153 14:17:17 -422.353729 0.003028 BFGS: 154 14:17:17 -422.353862 0.002565 BFGS: 155 14:17:17 -422.353738 0.002955 BFGS: 156 14:17:17 -422.353792 0.001202 BFGS: 157 14:17:17 -422.353774 0.002946 BFGS: 158 14:17:17 -422.353826 0.000729 BFGS: 159 14:17:17 -422.353844 0.000521 BFGS: 160 14:17:17 -422.353725 0.003046 BFGS: 161 14:17:17 -422.353857 0.000412 BFGS: 162 14:17:17 -422.353865 0.000364 BFGS: 163 14:17:17 -422.353720 0.002824 BFGS: 164 14:17:17 -422.353871 0.000316 BFGS: 165 14:17:18 -422.353863 0.002606 BFGS: 166 14:17:18 -422.353871 0.000314 BFGS: 167 14:17:18 -422.353872 0.000319 BFGS: 168 14:17:18 -422.353745 0.002478 BFGS: 169 14:17:18 -422.353862 0.002518 BFGS: 170 14:17:18 -422.353532 0.007835 BFGS: 171 14:17:18 -422.353726 0.003498 BFGS: 172 14:17:18 -422.353748 0.003824 BFGS: 173 14:17:18 -422.353799 0.000982 BFGS: 174 14:17:18 -422.353831 0.000611 BFGS: 175 14:17:18 -422.353738 0.002598 BFGS: 176 14:17:18 -422.353848 0.000622 BFGS: 177 14:17:18 -422.353859 0.000620 BFGS: 178 14:17:18 -422.353723 0.002470 BFGS: 179 14:17:18 -422.353866 0.000534 BFGS: 180 14:17:18 -422.353872 0.000473 BFGS: 181 14:17:18 -422.353720 0.002685 BFGS: 182 14:17:18 -422.353859 0.002465 BFGS: 183 14:17:18 -422.353712 0.002547 BFGS: 184 14:17:18 -422.353781 0.001039 BFGS: 185 14:17:18 -422.353744 0.002616 BFGS: 186 14:17:18 -422.353822 0.000703 BFGS: 187 14:17:19 -422.353843 0.000550 BFGS: 188 14:17:19 -422.353720 0.002761 BFGS: 189 14:17:19 -422.353856 0.000441 BFGS: 190 14:17:19 -422.353865 0.000369 BFGS: 191 14:17:19 -422.353720 0.002743 BFGS: 192 14:17:19 -422.353871 0.000322 BFGS: 193 14:17:19 -422.353862 0.002565 BFGS: 194 14:17:19 -422.353872 0.000344 BFGS: 195 14:17:19 -422.353872 0.000342 BFGS: 196 14:17:19 -422.353721 0.002557 BFGS: 197 14:17:19 -422.353859 0.002544 BFGS: 198 14:17:19 -422.353681 0.001865 BFGS: 199 14:17:19 -422.353769 0.000835 BFGS: 200 14:17:19 -422.353719 0.002528 BFGS: 201 14:17:19 -422.353818 0.000624 BFGS: 202 14:17:20 -422.353842 0.000540 BFGS: 203 14:17:20 -422.353720 0.002517 BFGS: 204 14:17:20 -422.353856 0.000475 BFGS: 205 14:17:20 -422.353865 0.000422 BFGS: 206 14:17:20 -422.353720 0.002624 BFGS: 207 14:17:20 -422.353871 0.000368 BFGS: 208 14:17:20 -422.353863 0.002519 BFGS: 209 14:17:20 -422.353871 0.000383 BFGS: 210 14:17:20 -422.353872 0.000373 BFGS: 211 14:17:20 -422.353725 0.002964 BFGS: 212 14:17:20 -422.353860 0.002562 BFGS: 213 14:17:20 -422.353734 0.002845 BFGS: 214 14:17:20 -422.353790 0.001183 BFGS: 215 14:17:20 -422.353766 0.002907 BFGS: 216 14:17:20 -422.353825 0.000729 BFGS: 217 14:17:20 -422.353844 0.000529 BFGS: 218 14:17:21 -422.353724 0.002997 BFGS: 219 14:17:21 -422.353857 0.000408 BFGS: 220 14:17:21 -422.353865 0.000360 BFGS: 221 14:17:21 -422.353720 0.002829 BFGS: 222 14:17:21 -422.353871 0.000315 BFGS: 223 14:17:21 -422.353862 0.002607 BFGS: 224 14:17:21 -422.353872 0.000313 BFGS: 225 14:17:21 -422.353872 0.000317 BFGS: 226 14:17:21 -422.353740 0.002479 BFGS: 227 14:17:21 -422.353861 0.002522 BFGS: 228 14:17:22 -422.353553 0.007018 BFGS: 229 14:17:22 -422.353731 0.003261 BFGS: 230 14:17:22 -422.353743 0.003488 BFGS: 231 14:17:22 -422.353801 0.000977 BFGS: 232 14:17:22 -422.353832 0.000587 BFGS: 233 14:17:22 -422.353737 0.002564 BFGS: 234 14:17:23 -422.353849 0.000600 BFGS: 235 14:17:23 -422.353859 0.000604 BFGS: 236 14:17:23 -422.353724 0.002476 BFGS: 237 14:17:23 -422.353867 0.000532 BFGS: 238 14:17:24 -422.353872 0.000479 BFGS: 239 14:17:24 -422.353720 0.002656 BFGS: 240 14:17:24 -422.353859 0.002457 BFGS: 241 14:17:25 -422.353710 0.002485 BFGS: 242 14:17:25 -422.353780 0.001036 BFGS: 243 14:17:25 -422.353740 0.002617 BFGS: 244 14:17:25 -422.353822 0.000705 BFGS: 245 14:17:25 -422.353843 0.000556 BFGS: 246 14:17:25 -422.353719 0.002736 BFGS: 247 14:17:25 -422.353856 0.000448 BFGS: 248 14:17:25 -422.353865 0.000376 BFGS: 249 14:17:25 -422.353720 0.002739 BFGS: 250 14:17:25 -422.353871 0.000326 BFGS: 251 14:17:25 -422.353862 0.002562 BFGS: 252 14:17:25 -422.353872 0.000346 BFGS: 253 14:17:25 -422.353872 0.000344 BFGS: 254 14:17:25 -422.353720 0.002609 BFGS: 255 14:17:26 -422.353859 0.002548 BFGS: 256 14:17:26 -422.353691 0.001994 BFGS: 257 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14:17:31 -422.353872 0.000597 BFGS: 333 14:17:31 -422.353872 0.000525 BFGS: 334 14:17:31 -422.353872 0.002607 BFGS: 335 14:17:31 -422.353873 0.000410 BFGS: 336 14:17:31 -422.353873 0.002489 BFGS: 337 14:17:31 -422.353873 0.000370 BFGS: 338 14:17:31 -422.353873 0.000357 BFGS: 339 14:17:31 -422.353873 0.002537 BFGS: 340 14:17:31 -422.353873 0.000350 BFGS: 341 14:17:31 -422.353873 0.000348 BFGS: 342 14:17:31 -422.353872 0.002582 BFGS: 343 14:17:32 -422.353873 0.000342 BFGS: 344 14:17:32 -422.353873 0.002517 BFGS: 345 14:17:32 -422.353873 0.000344 BFGS: 346 14:17:32 -422.353873 0.000345 BFGS: 347 14:17:32 -422.353872 0.002436 BFGS: 348 14:17:32 -422.353873 0.002504 BFGS: 349 14:17:32 -422.353870 0.002197 BFGS: 350 14:17:32 -422.353872 0.001000 BFGS: 351 14:17:32 -422.353873 0.000465 BFGS: 352 14:17:32 -422.353873 0.000472 BFGS: 353 14:17:32 -422.353860 0.002164 BFGS: 354 14:17:32 -422.353871 0.002436 BFGS: 355 14:17:32 -422.353746 0.010666 BFGS: 356 14:17:32 -422.353827 0.004693 BFGS: 357 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-422.353704 0.001163 BFGS: 9962 14:25:22 -422.353778 0.000867 BFGS: 9963 14:25:22 -422.353724 0.002562 BFGS: 9964 14:25:22 -422.353822 0.000661 BFGS: 9965 14:25:22 -422.353844 0.000543 BFGS: 9966 14:25:22 -422.353719 0.002624 BFGS: 9967 14:25:22 -422.353857 0.000455 BFGS: 9968 14:25:22 -422.353865 0.000393 BFGS: 9969 14:25:22 -422.353720 0.002675 BFGS: 9970 14:25:22 -422.353871 0.000342 BFGS: 9971 14:25:22 -422.353861 0.002542 BFGS: 9972 14:25:22 -422.353872 0.000342 BFGS: 9973 14:25:22 -422.353872 0.000341 BFGS: 9974 14:25:22 -422.353720 0.002557 BFGS: 9975 14:25:22 -422.353858 0.002529 BFGS: 9976 14:25:22 -422.353704 0.001234 BFGS: 9977 14:25:22 -422.353778 0.000896 BFGS: 9978 14:25:22 -422.353724 0.002609 BFGS: 9979 14:25:22 -422.353822 0.000667 BFGS: 9980 14:25:22 -422.353844 0.000539 BFGS: 9981 14:25:22 -422.353719 0.002651 BFGS: 9982 14:25:23 -422.353857 0.000449 BFGS: 9983 14:25:23 -422.353865 0.000387 BFGS: 9984 14:25:23 -422.353720 0.002681 BFGS: 9985 14:25:23 -422.353871 0.000338 BFGS: 9986 14:25:23 -422.353861 0.002545 BFGS: 9987 14:25:23 -422.353872 0.000340 BFGS: 9988 14:25:23 -422.353872 0.000340 BFGS: 9989 14:25:23 -422.353720 0.002523 BFGS: 9990 14:25:23 -422.353858 0.002526 BFGS: 9991 14:25:23 -422.353704 0.001146 BFGS: 9992 14:25:23 -422.353778 0.000860 BFGS: 9993 14:25:23 -422.353724 0.002551 BFGS: 9994 14:25:23 -422.353822 0.000660 BFGS: 9995 14:25:23 -422.353844 0.000544 BFGS: 9996 14:25:23 -422.353719 0.002617 BFGS: 9997 14:25:23 -422.353857 0.000456 BFGS: 9998 14:25:23 -422.353865 0.000395 BFGS: 9999 14:25:23 -422.353720 0.002674 BFGS: 10000 14:25:23 -422.353871 0.000343 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.0003314612931883593 eV/Angstrom Maximum stress component: 1.609503002429492e-05 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', 'C', 'C', 'C', 'C', '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'] basis = [[1.36186330e-30 0.00000000e+00 1.25553525e-30] [1.00000000e+00 1.00000000e+00 5.00000000e-01] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 3.33333333e-01 8.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 6.66666667e-01 1.66666667e-01] [2.48550888e-01 0.00000000e+00 2.50000000e-01] [1.00000000e+00 2.48550888e-01 2.50000000e-01] [7.51449112e-01 7.51449112e-01 2.50000000e-01] [9.15217554e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 5.81884221e-01 5.83333333e-01] [4.18115779e-01 8.47824456e-02 5.83333333e-01] [5.81884221e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 9.15217554e-01 9.16666667e-01] [8.47824456e-02 4.18115779e-01 9.16666667e-01] [7.51449112e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 7.51449112e-01 7.50000000e-01] [2.48550888e-01 2.48550888e-01 7.50000000e-01] [4.18115779e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 8.47824456e-02 8.33333333e-02] [9.15217554e-01 5.81884221e-01 8.33333333e-02] [8.47824456e-02 6.66666667e-01 4.16666667e-01] [3.33333333e-01 4.18115779e-01 4.16666667e-01] [5.81884221e-01 9.15217554e-01 4.16666667e-01] [0.00000000e+00 0.00000000e+00 9.49880903e-02] [1.00000000e+00 1.00000000e+00 4.05011910e-01] [6.66666667e-01 3.33333333e-01 4.28321424e-01] [6.66666667e-01 3.33333333e-01 7.38345243e-01] [3.33333333e-01 6.66666667e-01 7.61654757e-01] [3.33333333e-01 6.66666667e-01 7.16785763e-02] [1.00000000e+00 1.00000000e+00 9.05011910e-01] [1.07267724e-17 0.00000000e+00 5.94988090e-01] [6.66666667e-01 3.33333333e-01 2.38345243e-01] [6.66666667e-01 3.33333333e-01 9.28321424e-01] [3.33333333e-01 6.66666667e-01 5.71678576e-01] [3.33333333e-01 6.66666667e-01 2.61654757e-01] [3.54735453e-01 1.48174318e-01 5.47090790e-01] [8.51825682e-01 2.06561135e-01 5.47090790e-01] [7.93438865e-01 6.45264547e-01 5.47090790e-01] [1.48174318e-01 3.54735453e-01 9.52909210e-01] [2.06561135e-01 8.51825682e-01 9.52909210e-01] [6.45264547e-01 7.93438865e-01 9.52909210e-01] [2.14021198e-02 4.81507651e-01 8.80424124e-01] [5.18492349e-01 5.39894469e-01 8.80424124e-01] [4.60105531e-01 9.78597880e-01 8.80424124e-01] [8.14840985e-01 6.88068786e-01 2.86242543e-01] [8.73227802e-01 1.85159015e-01 2.86242543e-01] [3.11931214e-01 1.26772198e-01 2.86242543e-01] [6.88068786e-01 8.14840985e-01 2.13757457e-01] [1.85159015e-01 8.73227802e-01 2.13757457e-01] [1.26772198e-01 3.11931214e-01 2.13757457e-01] [4.81507651e-01 2.14021198e-02 6.19575876e-01] [5.39894469e-01 5.18492349e-01 6.19575876e-01] [9.78597880e-01 4.60105531e-01 6.19575876e-01] [6.45264547e-01 8.51825682e-01 4.52909210e-01] [1.48174318e-01 7.93438865e-01 4.52909210e-01] [2.06561135e-01 3.54735453e-01 4.52909210e-01] [8.51825682e-01 6.45264547e-01 4.70907904e-02] [7.93438865e-01 1.48174318e-01 4.70907904e-02] [3.54735453e-01 2.06561135e-01 4.70907904e-02] [3.11931214e-01 1.85159015e-01 7.86242543e-01] [8.14840985e-01 1.26772198e-01 7.86242543e-01] [8.73227802e-01 6.88068786e-01 7.86242543e-01] [5.18492349e-01 9.78597880e-01 3.80424124e-01] [4.60105531e-01 4.81507651e-01 3.80424124e-01] [2.14021198e-02 5.39894469e-01 3.80424124e-01] [9.78597880e-01 5.18492349e-01 1.19575876e-01] [4.81507651e-01 4.60105531e-01 1.19575876e-01] [5.39894469e-01 2.14021198e-02 1.19575876e-01] [1.85159015e-01 3.11931214e-01 7.13757457e-01] [1.26772198e-01 8.14840985e-01 7.13757457e-01] [6.88068786e-01 8.73227802e-01 7.13757457e-01]] cellpar = Cell([[10.664690597374676, 4.982831021393456e-17, 3.8084400279404404e-17], [-5.332345298687338, 9.235892980827504, 5.137014883064891e-17], [4.685878885926974e-17, 1.9124918436045134e-15, 13.334877854250268]]) forces = [[ 2.80431916e-30 -4.85722326e-30 -5.98434919e-28] [ 2.80431916e-30 -1.61907442e-30 1.30907639e-27] [ 3.73909221e-30 -9.71444653e-30 1.14076656e-27] [-9.34773053e-30 -9.12356068e-44 -6.35837102e-28] [ 2.80431916e-30 -4.85722326e-30 -5.98434919e-28] [ 2.80431916e-30 -1.61907442e-30 1.34647857e-27] [-2.14265032e-07 -1.00110401e-24 -7.65156304e-25] [ 1.07132516e-07 -1.85558961e-07 -1.03200639e-24] [ 1.07132516e-07 1.85558961e-07 1.79736840e-24] [-2.14265032e-07 -1.00182935e-24 -7.65118902e-25] [ 1.07132516e-07 -1.85558961e-07 -1.03228690e-24] [ 1.07132516e-07 1.85558961e-07 1.79753671e-24] [-2.14265032e-07 -1.00089676e-24 -7.65268510e-25] [ 1.07132516e-07 -1.85558961e-07 -1.03193158e-24] [ 1.07132516e-07 1.85558961e-07 1.79725620e-24] [ 2.14265032e-07 1.00074133e-24 7.65497599e-25] [-1.07132516e-07 1.85558961e-07 1.03238041e-24] [-1.07132516e-07 -1.85558961e-07 -1.79746191e-24] [ 2.14265032e-07 1.00151849e-24 7.65305912e-25] [-1.07132516e-07 1.85558961e-07 1.03234301e-24] [-1.07132516e-07 -1.85558961e-07 -1.79699438e-24] [ 2.14265032e-07 1.00089676e-24 7.65249809e-25] [-1.07132516e-07 1.85558961e-07 1.03223080e-24] [-1.07132516e-07 -1.85558961e-07 -1.79768632e-24] [ 2.80934444e-23 1.14660430e-21 7.99471553e-06] [-2.80934439e-23 -1.14660430e-21 -7.99471553e-06] [ 2.80934416e-23 1.14660430e-21 7.99471553e-06] [-2.80934442e-23 -1.14660430e-21 -7.99471553e-06] [ 2.80934425e-23 1.14660430e-21 7.99471553e-06] [-2.80934416e-23 -1.14660430e-21 -7.99471553e-06] [-2.80934453e-23 -1.14660430e-21 -7.99471553e-06] [ 2.80934444e-23 1.14660430e-21 7.99471553e-06] [-2.80934444e-23 -1.14660430e-21 -7.99471553e-06] [ 2.80934411e-23 1.14660430e-21 7.99471553e-06] [-2.80934444e-23 -1.14660430e-21 -7.99471553e-06] [ 2.80934416e-23 1.14660430e-21 7.99471553e-06] [-2.91321416e-04 -1.58339093e-04 -5.47877920e-05] [ 2.82786385e-04 -1.73122200e-04 -5.47877920e-05] [ 8.53503077e-06 3.31461293e-04 -5.47877920e-05] [ 8.53503077e-06 -3.31461293e-04 5.47877920e-05] [-2.91321416e-04 1.58339093e-04 5.47877920e-05] [ 2.82786385e-04 1.73122200e-04 5.47877920e-05] [-2.91321416e-04 -1.58339093e-04 -5.47877920e-05] [ 2.82786385e-04 -1.73122200e-04 -5.47877920e-05] [ 8.53503077e-06 3.31461293e-04 -5.47877920e-05] [ 8.53503077e-06 -3.31461293e-04 5.47877920e-05] [-2.91321416e-04 1.58339093e-04 5.47877920e-05] [ 2.82786385e-04 1.73122200e-04 5.47877920e-05] [-2.91321416e-04 -1.58339093e-04 -5.47877920e-05] [ 2.82786385e-04 -1.73122200e-04 -5.47877920e-05] [ 8.53503077e-06 3.31461293e-04 -5.47877920e-05] [ 8.53503077e-06 -3.31461293e-04 5.47877920e-05] [-2.91321416e-04 1.58339093e-04 5.47877920e-05] [ 2.82786385e-04 1.73122200e-04 5.47877920e-05] [ 2.91321416e-04 1.58339093e-04 5.47877920e-05] [-2.82786385e-04 1.73122200e-04 5.47877920e-05] [-8.53503077e-06 -3.31461293e-04 5.47877920e-05] [-8.53503077e-06 3.31461293e-04 -5.47877920e-05] [ 2.91321416e-04 -1.58339093e-04 -5.47877920e-05] [-2.82786385e-04 -1.73122200e-04 -5.47877920e-05] [ 2.91321416e-04 1.58339093e-04 5.47877920e-05] [-2.82786385e-04 1.73122200e-04 5.47877920e-05] [-8.53503077e-06 -3.31461293e-04 5.47877920e-05] [-8.53503077e-06 3.31461293e-04 -5.47877920e-05] [ 2.91321416e-04 -1.58339093e-04 -5.47877920e-05] [-2.82786385e-04 -1.73122200e-04 -5.47877920e-05] [ 2.91321416e-04 1.58339093e-04 5.47877920e-05] [-2.82786385e-04 1.73122200e-04 5.47877920e-05] [-8.53503077e-06 -3.31461293e-04 5.47877920e-05] [-8.53503077e-06 3.31461293e-04 -5.47877920e-05] [ 2.91321416e-04 -1.58339093e-04 -5.47877920e-05] [-2.82786385e-04 -1.73122200e-04 -5.47877920e-05]] stress = [ 1.60950300e-05 1.60950300e-05 1.19324076e-06 -1.88809104e-21 8.79154053e-23 7.38409306e-21] energy per atom = -5.773640147311349 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0