element(s): ['C', 'H', 'O'] AFLOW prototype label: A3B2C4_tP36_76_3a_2a_4a Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.2717', '1.7709712', '0.82092583', '0.41854229', '0.073928004', '0.91934015', '0.31945899', '0.1867982', '0.11036204', '0.61241729', '0.13169148', '0.091391045', '0.76534671', '0.17836499', '0.265049', '0.59876925', '0.086361935', '0.66486674', '0.36134092', '0.018595557', '0.94207152', '0.58930949', '0.044932206', '0.86251691', '0.1622807', '0.24128077', '0.089186294', '0.44112091', '0.21674685'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'H', 'H', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.82092583 0.41854229 0.073928 ] [0.91934015 0.31945899 0.1867982 ] [0.11036204 0.61241729 0.13169148] [0.09139105 0.76534671 0.17836499] [0.265049 0.59876925 0.08636194] [0.66486674 0.36134092 0.01859556] [0.94207152 0.58930949 0.04493221] [0.86251691 0.1622807 0.24128077] [0.08918629 0.44112091 0.21674685]] spacegroup = 76 cell = [[6.2717, 0, 0], [0, 6.2717, 0], [0, 0, 11.107]] ========================================= Step Time Energy fmax BFGS: 0 11:24:52 -163.673192 38.9990 BFGS: 1 11:24:52 -184.245455 10.1148 BFGS: 2 11:24:52 -186.052719 13.2547 BFGS: 3 11:24:52 -185.909894 7.7290 BFGS: 4 11:24:52 -186.940414 3.7033 BFGS: 5 11:24:52 -187.544742 4.8419 BFGS: 6 11:24:52 -187.971927 2.2856 BFGS: 7 11:24:52 -186.809861 10.5320 BFGS: 8 11:24:52 -188.155820 2.8670 BFGS: 9 11:24:52 -185.179235 15.0330 BFGS: 10 11:24:52 -188.326008 0.7628 BFGS: 11 11:24:52 -188.361452 0.6949 BFGS: 12 11:24:52 -188.392463 0.4109 BFGS: 13 11:24:53 -188.401870 0.1711 BFGS: 14 11:24:53 -188.406181 0.1334 BFGS: 15 11:24:53 -188.419517 0.6263 BFGS: 16 11:24:53 -188.416423 0.7079 BFGS: 17 11:24:53 -188.423325 0.2697 BFGS: 18 11:24:53 -188.434988 0.3326 BFGS: 19 11:24:53 -188.445588 0.6102 BFGS: 20 11:24:53 -188.462066 0.6807 BFGS: 21 11:24:53 -188.484782 0.4814 BFGS: 22 11:24:53 -188.515692 0.8381 BFGS: 23 11:24:54 -188.539038 0.6023 BFGS: 24 11:24:54 -188.552510 0.7668 BFGS: 25 11:24:54 -188.552670 0.2639 BFGS: 26 11:24:55 -188.553806 0.0662 BFGS: 27 11:24:56 -188.554263 0.0496 BFGS: 28 11:24:57 -188.555136 0.0828 BFGS: 29 11:24:57 -188.557385 0.1506 BFGS: 30 11:24:58 -188.560311 0.1741 BFGS: 31 11:24:59 -188.563315 0.1355 BFGS: 32 11:24:59 -188.565161 0.1089 BFGS: 33 11:25:00 -188.566049 0.0864 BFGS: 34 11:25:01 -188.566587 0.0678 BFGS: 35 11:25:01 -188.567081 0.0414 BFGS: 36 11:25:02 -188.567296 0.0158 BFGS: 37 11:25:03 -188.567381 0.0142 BFGS: 38 11:25:03 -188.567417 0.0122 BFGS: 39 11:25:04 -188.567447 0.0106 BFGS: 40 11:25:04 -188.567489 0.0085 BFGS: 41 11:25:05 -188.567511 0.0093 BFGS: 42 11:25:05 -188.567531 0.0090 BFGS: 43 11:25:06 -188.567558 0.0098 BFGS: 44 11:25:07 -188.567604 0.0161 BFGS: 45 11:25:08 -188.567690 0.0350 BFGS: 46 11:25:10 -188.576375 0.5454 BFGS: 47 11:25:11 -188.567850 0.0421 BFGS: 48 11:25:11 -188.567933 0.0350 BFGS: 49 11:25:13 -188.568326 0.0332 BFGS: 50 11:25:13 -188.568484 0.0502 BFGS: 51 11:25:14 -188.576248 0.6137 BFGS: 52 11:25:15 -188.572629 0.4900 BFGS: 53 11:25:16 -188.568655 0.1399 BFGS: 54 11:25:16 -188.569085 0.1144 BFGS: 55 11:25:18 -188.577411 0.6336 BFGS: 56 11:25:19 -188.569998 0.0411 BFGS: 57 11:25:19 -188.570395 0.0576 BFGS: 58 11:25:20 -188.579188 0.6107 BFGS: 59 11:25:21 -188.571191 0.0661 BFGS: 60 11:25:22 -188.571524 0.0637 BFGS: 61 11:25:22 -188.579754 0.5302 BFGS: 62 11:25:23 -188.572008 0.0332 BFGS: 63 11:25:24 -188.572195 0.0230 BFGS: 64 11:25:25 -188.579347 0.5252 BFGS: 65 11:25:25 -188.572390 0.0170 BFGS: 66 11:25:26 -188.572471 0.0204 BFGS: 67 11:25:27 -188.572612 0.0455 BFGS: 68 11:25:27 -188.572641 0.0337 BFGS: 69 11:25:28 -188.572714 0.0213 BFGS: 70 11:25:29 -188.572753 0.0262 BFGS: 71 11:25:30 -188.572818 0.0433 BFGS: 72 11:25:32 -188.572894 0.0356 BFGS: 73 11:25:32 -188.572987 0.0285 BFGS: 74 11:25:33 -188.573130 0.0294 BFGS: 75 11:25:34 -188.573425 0.0742 BFGS: 76 11:25:35 -188.573548 0.0660 BFGS: 77 11:25:35 -188.573691 0.0339 BFGS: 78 11:25:36 -188.573762 0.0199 BFGS: 79 11:25:37 -188.573825 0.0356 BFGS: 80 11:25:38 -188.573867 0.0399 BFGS: 81 11:25:39 -188.573896 0.0259 BFGS: 82 11:25:40 -188.573911 0.0121 BFGS: 83 11:25:41 -188.573918 0.0058 BFGS: 84 11:25:41 -188.573922 0.0099 BFGS: 85 11:25:42 -188.573926 0.0111 BFGS: 86 11:25:43 -188.573932 0.0111 BFGS: 87 11:25:44 -188.573946 0.0129 BFGS: 88 11:25:45 -188.573975 0.0185 BFGS: 89 11:25:46 -188.574032 0.0274 BFGS: 90 11:25:47 -188.574132 0.0345 BFGS: 91 11:25:48 -188.574267 0.0394 BFGS: 92 11:25:48 -188.574421 0.0499 BFGS: 93 11:25:50 -188.574573 0.0365 BFGS: 94 11:25:51 -188.574775 0.0424 BFGS: 95 11:25:52 -188.574921 0.0300 BFGS: 96 11:25:52 -188.574993 0.0187 BFGS: 97 11:25:53 -188.575026 0.0135 BFGS: 98 11:25:54 -188.575034 0.0140 BFGS: 99 11:25:55 -188.575043 0.0123 BFGS: 100 11:25:55 -188.575053 0.0123 BFGS: 101 11:25:56 -188.575071 0.0118 BFGS: 102 11:25:57 -188.575086 0.0117 BFGS: 103 11:25:58 -188.575124 0.0189 BFGS: 104 11:25:58 -188.575195 0.0284 BFGS: 105 11:25:59 -188.575374 0.0494 BFGS: 106 11:26:00 -188.575706 0.0712 BFGS: 107 11:26:00 -188.576365 0.1011 BFGS: 108 11:26:00 -188.577221 0.0942 BFGS: 109 11:26:01 -188.576787 0.1919 BFGS: 110 11:26:02 -188.586223 0.5571 BFGS: 111 11:26:02 -188.576006 0.1702 BFGS: 112 11:26:03 -188.578948 0.0660 BFGS: 113 11:26:04 -188.579681 0.1390 BFGS: 114 11:26:04 -188.580273 0.0755 BFGS: 115 11:26:05 -188.580683 0.0362 BFGS: 116 11:26:06 -188.580984 0.0474 BFGS: 117 11:26:07 -188.581174 0.0567 BFGS: 118 11:26:08 -188.581302 0.0290 BFGS: 119 11:26:08 -188.581344 0.0236 BFGS: 120 11:26:09 -188.581387 0.0229 BFGS: 121 11:26:09 -188.581412 0.0171 BFGS: 122 11:26:11 -188.581435 0.0204 BFGS: 123 11:26:11 -188.581472 0.0223 BFGS: 124 11:26:12 -188.581504 0.0153 BFGS: 125 11:26:13 -188.581544 0.0143 BFGS: 126 11:26:14 -188.581585 0.0159 BFGS: 127 11:26:14 -188.581642 0.0275 BFGS: 128 11:26:15 -188.581731 0.0335 BFGS: 129 11:26:15 -188.581902 0.0447 BFGS: 130 11:26:16 -188.582262 0.0684 BFGS: 131 11:26:17 -188.583013 0.0843 BFGS: 132 11:26:17 -188.583839 0.0968 BFGS: 133 11:26:18 -188.584763 0.1383 BFGS: 134 11:26:19 -188.585761 0.1674 BFGS: 135 11:26:20 -188.586604 0.1852 BFGS: 136 11:26:20 -188.587634 0.1710 BFGS: 137 11:26:21 -188.588382 0.1420 BFGS: 138 11:26:22 -188.588836 0.0780 BFGS: 139 11:26:23 -188.589091 0.0317 BFGS: 140 11:26:24 -188.589258 0.0549 BFGS: 141 11:26:24 -188.589317 0.0376 BFGS: 142 11:26:25 -188.589354 0.0291 BFGS: 143 11:26:26 -188.589401 0.0388 BFGS: 144 11:26:27 -188.589427 0.0313 BFGS: 145 11:26:27 -188.589448 0.0289 BFGS: 146 11:26:28 -188.589463 0.0252 BFGS: 147 11:26:29 -188.589476 0.0200 BFGS: 148 11:26:29 -188.589489 0.0203 BFGS: 149 11:26:30 -188.589502 0.0202 BFGS: 150 11:26:31 -188.589520 0.0205 BFGS: 151 11:26:31 -188.589553 0.0210 BFGS: 152 11:26:32 -188.589616 0.0210 BFGS: 153 11:26:33 -188.589731 0.0255 BFGS: 154 11:26:34 -188.589886 0.0300 BFGS: 155 11:26:35 -188.589989 0.0359 BFGS: 156 11:26:36 -188.590000 0.0388 BFGS: 157 11:26:37 -188.590045 0.0156 BFGS: 158 11:26:37 -188.590050 0.0113 BFGS: 159 11:26:38 -188.590054 0.0091 BFGS: 160 11:26:38 -188.590057 0.0105 BFGS: 161 11:26:39 -188.590066 0.0158 BFGS: 162 11:26:40 -188.590084 0.0205 BFGS: 163 11:26:40 -188.590128 0.0262 BFGS: 164 11:26:41 -188.590225 0.0280 BFGS: 165 11:26:41 -188.590402 0.0275 BFGS: 166 11:26:42 -188.590611 0.0232 BFGS: 167 11:26:43 -188.590759 0.0134 BFGS: 168 11:26:44 -188.590795 0.0126 BFGS: 169 11:26:45 -188.590803 0.0137 BFGS: 170 11:26:47 -188.590808 0.0022 BFGS: 171 11:26:48 -188.590807 0.0012 BFGS: 172 11:26:49 -188.590807 0.0011 BFGS: 173 11:26:49 -188.590807 0.0011 BFGS: 174 11:26:50 -188.590807 0.0011 BFGS: 175 11:26:51 -188.590807 0.0011 BFGS: 176 11:26:51 -188.590807 0.0018 BFGS: 177 11:26:52 -188.590807 0.0032 BFGS: 178 11:26:52 -188.590809 0.0054 BFGS: 179 11:26:53 -188.590811 0.0075 BFGS: 180 11:26:54 -188.590817 0.0104 BFGS: 181 11:26:54 -188.590830 0.0132 BFGS: 182 11:26:56 -188.590861 0.0191 BFGS: 183 11:26:56 -188.590920 0.0278 BFGS: 184 11:26:57 -188.590983 0.0323 BFGS: 185 11:26:58 -188.591051 0.0353 BFGS: 186 11:26:59 -188.591123 0.0371 BFGS: 187 11:27:00 -188.591197 0.0383 BFGS: 188 11:27:01 -188.591272 0.0392 BFGS: 189 11:27:01 -188.591350 0.0399 BFGS: 190 11:27:02 -188.591433 0.0404 BFGS: 191 11:27:03 -188.591521 0.0406 BFGS: 192 11:27:04 -188.591616 0.0406 BFGS: 193 11:27:05 -188.591719 0.0403 BFGS: 194 11:27:06 -188.591828 0.0398 BFGS: 195 11:27:06 -188.591946 0.0391 BFGS: 196 11:27:07 -188.592072 0.0383 BFGS: 197 11:27:08 -188.592206 0.0374 BFGS: 198 11:27:09 -188.592349 0.0363 BFGS: 199 11:27:10 -188.592500 0.0353 BFGS: 200 11:27:10 -188.592661 0.0337 BFGS: 201 11:27:12 -188.592826 0.0339 BFGS: 202 11:27:13 -188.592955 0.0449 BFGS: 203 11:27:13 -188.593155 0.0385 BFGS: 204 11:27:14 -188.593356 0.0372 BFGS: 205 11:27:14 -188.593570 0.0340 BFGS: 206 11:27:15 -188.593789 0.0328 BFGS: 207 11:27:16 -188.594019 0.0303 BFGS: 208 11:27:17 -188.594254 0.0299 BFGS: 209 11:27:17 -188.594499 0.0271 BFGS: 210 11:27:18 -188.594747 0.0286 BFGS: 211 11:27:19 -188.595009 0.0239 BFGS: 212 11:27:20 -188.595253 0.0402 BFGS: 213 11:27:20 -188.595500 0.0556 BFGS: 214 11:27:21 -188.595740 0.0747 BFGS: 215 11:27:22 -188.595961 0.0901 BFGS: 216 11:27:23 -188.596192 0.0690 BFGS: 217 11:27:23 -188.596411 0.0739 BFGS: 218 11:27:24 -188.596619 0.0745 BFGS: 219 11:27:24 -188.596824 0.0752 BFGS: 220 11:27:25 -188.597017 0.0749 BFGS: 221 11:27:26 -188.597205 0.0716 BFGS: 222 11:27:26 -188.597387 0.0691 BFGS: 223 11:27:27 -188.597567 0.0647 BFGS: 224 11:27:28 -188.597744 0.0619 BFGS: 225 11:27:28 -188.597919 0.0583 BFGS: 226 11:27:29 -188.598092 0.0557 BFGS: 227 11:27:30 -188.598264 0.0526 BFGS: 228 11:27:30 -188.598435 0.0502 BFGS: 229 11:27:31 -188.598605 0.0489 BFGS: 230 11:27:32 -188.598775 0.0504 BFGS: 231 11:27:33 -188.598945 0.0518 BFGS: 232 11:27:33 -188.599114 0.0533 BFGS: 233 11:27:35 -188.599285 0.0546 BFGS: 234 11:27:35 -188.599458 0.0560 BFGS: 235 11:27:37 -188.599632 0.0574 BFGS: 236 11:27:38 -188.599809 0.0588 BFGS: 237 11:27:39 -188.599989 0.0603 BFGS: 238 11:27:40 -188.600174 0.0618 BFGS: 239 11:27:41 -188.600364 0.0634 BFGS: 240 11:27:43 -188.600559 0.0651 BFGS: 241 11:27:44 -188.600762 0.0668 BFGS: 242 11:27:45 -188.600973 0.0687 BFGS: 243 11:27:46 -188.601192 0.0704 BFGS: 244 11:27:46 -188.601420 0.0721 BFGS: 245 11:27:47 -188.601656 0.0732 BFGS: 246 11:27:48 -188.601899 0.0745 BFGS: 247 11:27:49 -188.602143 0.0751 BFGS: 248 11:27:50 -188.602380 0.0729 BFGS: 249 11:27:51 -188.602597 0.0647 BFGS: 250 11:27:51 -188.602785 0.0566 BFGS: 251 11:27:52 -188.602932 0.0538 BFGS: 252 11:27:53 -188.603044 0.0406 BFGS: 253 11:27:53 -188.603117 0.0394 BFGS: 254 11:27:54 -188.603165 0.0233 BFGS: 255 11:27:55 -188.603209 0.0257 BFGS: 256 11:27:56 -188.603283 0.0178 BFGS: 257 11:27:56 -188.603357 0.0166 BFGS: 258 11:27:58 -188.603389 0.0164 BFGS: 259 11:27:59 -188.603417 0.0105 BFGS: 260 11:27:59 -188.603440 0.0104 BFGS: 261 11:28:00 -188.603462 0.0048 BFGS: 262 11:28:01 -188.603465 0.0035 BFGS: 263 11:28:02 -188.603467 0.0041 BFGS: 264 11:28:03 -188.603467 0.0025 BFGS: 265 11:28:05 -188.603467 0.0020 BFGS: 266 11:28:06 -188.603467 0.0043 BFGS: 267 11:28:07 -188.603467 0.0054 BFGS: 268 11:28:07 -188.603468 0.0016 BFGS: 269 11:28:08 -188.603468 0.0013 BFGS: 270 11:28:08 -188.603469 0.0015 BFGS: 271 11:28:09 -188.603469 0.0021 BFGS: 272 11:28:09 -188.603471 0.0042 BFGS: 273 11:28:10 -188.603474 0.0073 BFGS: 274 11:28:10 -188.603481 0.0123 BFGS: 275 11:28:11 -188.603497 0.0190 BFGS: 276 11:28:11 -188.603528 0.0260 BFGS: 277 11:28:13 -188.603560 0.0276 BFGS: 278 11:28:13 -188.603593 0.0252 BFGS: 279 11:28:14 -188.603623 0.0195 BFGS: 280 11:28:15 -188.603645 0.0102 BFGS: 281 11:28:15 -188.603649 0.0018 BFGS: 282 11:28:16 -188.603650 0.0003 BFGS: 283 11:28:17 -188.603650 0.0002 BFGS: 284 11:28:17 -188.603650 0.0001 BFGS: 285 11:28:18 -188.603650 0.0000 BFGS: 286 11:28:19 -188.603650 0.0000 BFGS: 287 11:28:20 -188.603650 0.0000 BFGS: 288 11:28:22 -188.603650 0.0000 BFGS: 289 11:28:22 -188.603650 0.0000 BFGS: 290 11:28:23 -188.603650 0.0000 BFGS: 291 11:28:24 -188.603650 0.0000 BFGS: 292 11:28:25 -188.603650 0.0000 BFGS: 293 11:28:25 -188.603650 0.0000 BFGS: 294 11:28:26 -188.603650 0.0000 BFGS: 295 11:28:27 -188.603650 0.0000 BFGS: 296 11:28:28 -188.603650 0.0000 BFGS: 297 11:28:28 -188.603650 0.0000 BFGS: 298 11:28:29 -188.603650 0.0000 BFGS: 299 11:28:30 -188.603650 0.0000 BFGS: 300 11:28:31 -188.603650 0.0000 BFGS: 301 11:28:31 -188.603650 0.0000 BFGS: 302 11:28:32 -188.603650 0.0000 BFGS: 303 11:28:33 -188.603650 0.0000 BFGS: 304 11:28:33 -188.603650 0.0000 BFGS: 305 11:28:34 -188.603650 0.0000 BFGS: 306 11:28:35 -188.603650 0.0000 BFGS: 307 11:28:35 -188.603650 0.0000 BFGS: 308 11:28:36 -188.603650 0.0000 BFGS: 309 11:28:37 -188.603650 0.0000 BFGS: 310 11:28:38 -188.603650 0.0000 BFGS: 311 11:28:39 -188.603650 0.0000 BFGS: 312 11:28:40 -188.603650 0.0000 BFGS: 313 11:28:40 -188.603650 0.0000 BFGS: 314 11:28:41 -188.603650 0.0000 BFGS: 315 11:28:42 -188.603650 0.0000 BFGS: 316 11:28:43 -188.603650 0.0000 BFGS: 317 11:28:44 -188.603650 0.0000 BFGS: 318 11:28:44 -188.603650 0.0000 BFGS: 319 11:28:44 -188.603650 0.0000 BFGS: 320 11:28:45 -188.603650 0.0000 BFGS: 321 11:28:45 -188.603650 0.0000 BFGS: 322 11:28:45 -188.603650 0.0000 BFGS: 323 11:28:45 -188.603650 0.0000 BFGS: 324 11:28:45 -188.603650 0.0000 BFGS: 325 11:28:45 -188.603650 0.0000 BFGS: 326 11:28:45 -188.603650 0.0000 BFGS: 327 11:28:45 -188.603650 0.0000 BFGS: 328 11:28:46 -188.603650 0.0000 BFGS: 329 11:28:46 -188.603650 0.0000 BFGS: 330 11:28:46 -188.603650 0.0000 BFGS: 331 11:28:46 -188.603650 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0.0000 BFGS: 9967 12:28:38 -188.603650 0.0000 BFGS: 9968 12:28:39 -188.603650 0.0000 BFGS: 9969 12:28:39 -188.603650 0.0000 BFGS: 9970 12:28:39 -188.603650 0.0000 BFGS: 9971 12:28:39 -188.603650 0.0000 BFGS: 9972 12:28:40 -188.603650 0.0000 BFGS: 9973 12:28:40 -188.603650 0.0000 BFGS: 9974 12:28:41 -188.603650 0.0000 BFGS: 9975 12:28:41 -188.603650 0.0000 BFGS: 9976 12:28:41 -188.603650 0.0000 BFGS: 9977 12:28:42 -188.603650 0.0000 BFGS: 9978 12:28:42 -188.603650 0.0000 BFGS: 9979 12:28:42 -188.603650 0.0000 BFGS: 9980 12:28:43 -188.603650 0.0000 BFGS: 9981 12:28:43 -188.603650 0.0000 BFGS: 9982 12:28:43 -188.603650 0.0000 BFGS: 9983 12:28:43 -188.603650 0.0000 BFGS: 9984 12:28:44 -188.603650 0.0000 BFGS: 9985 12:28:44 -188.603650 0.0000 BFGS: 9986 12:28:44 -188.603650 0.0000 BFGS: 9987 12:28:45 -188.603650 0.0000 BFGS: 9988 12:28:45 -188.603650 0.0000 BFGS: 9989 12:28:46 -188.603650 0.0000 BFGS: 9990 12:28:46 -188.603650 0.0000 BFGS: 9991 12:28:46 -188.603650 0.0000 BFGS: 9992 12:28:47 -188.603650 0.0000 BFGS: 9993 12:28:47 -188.603650 0.0000 BFGS: 9994 12:28:47 -188.603650 0.0000 BFGS: 9995 12:28:48 -188.603650 0.0000 BFGS: 9996 12:28:48 -188.603650 0.0000 BFGS: 9997 12:28:48 -188.603650 0.0000 BFGS: 9998 12:28:49 -188.603650 0.0000 BFGS: 9999 12:28:49 -188.603650 0.0000 BFGS: 10000 12:28:49 -188.603650 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.5894599922083427e-05 eV/Angstrom Maximum stress component: 1.282580423030647e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.80283226 0.44246102 0.07796768] [0.19716774 0.55753898 0.57796768] [0.55753898 0.80283226 0.32796768] [0.44246102 0.19716774 0.82796768] [0.92244357 0.2897949 0.16307403] [0.07755643 0.7102051 0.66307403] [0.7102051 0.92244357 0.41307403] [0.2897949 0.07755643 0.91307403] [0.1299514 0.63060657 0.14358144] [0.8700486 0.36939343 0.64358144] [0.36939343 0.1299514 0.39358144] [0.63060657 0.8700486 0.89358144] [0.10595204 0.76302738 0.20396464] [0.89404796 0.23697262 0.70396464] [0.23697262 0.10595204 0.45396464] [0.76302738 0.89404796 0.95396464] [0.29326701 0.66621061 0.10726633] [0.70673299 0.33378939 0.60726633] [0.33378939 0.29326701 0.35726633] [0.66621061 0.70673299 0.85726633] [0.61630425 0.39513707 0.03197666] [0.38369575 0.60486293 0.53197666] [0.60486293 0.61630425 0.28197666] [0.39513707 0.38369575 0.78197666] [0.9452901 0.6339743 0.06296992] [0.0547099 0.3660257 0.56296992] [0.3660257 0.9452901 0.31296992] [0.6339743 0.0547099 0.81296992] [0.85147818 0.09620723 0.19191704] [0.14852182 0.90379277 0.69191704] [0.90379277 0.85147818 0.44191704] [0.09620723 0.14852182 0.94191704] [0.12136483 0.40681408 0.19598226] [0.87863517 0.59318592 0.69598226] [0.59318592 0.12136483 0.44598226] [0.40681408 0.87863517 0.94598226]] cellpar = Cell([[5.960001069413541, 2.4010069136035953e-18, 1.9897304286473354e-33], [-2.401006913603579e-18, 5.960001069413543, 1.0616889064790293e-17], [1.2090679286287976e-32, 2.4861426097225374e-17, 12.308963998190455]]) forces = [[ 7.23118249e-06 -6.43888392e-06 8.41036586e-06] [-7.23118249e-06 6.43888392e-06 8.41036586e-06] [ 6.43888392e-06 7.23118249e-06 8.41036586e-06] [-6.43888392e-06 -7.23118249e-06 8.41036586e-06] [ 4.57846732e-06 -9.59932150e-06 6.93699144e-06] [-4.57846732e-06 9.59932150e-06 6.93699144e-06] [ 9.59932150e-06 4.57846732e-06 6.93699144e-06] [-9.59932150e-06 -4.57846732e-06 6.93699144e-06] [-4.37359955e-07 -2.38910799e-06 -2.82734829e-07] [ 4.37359955e-07 2.38910799e-06 -2.82734829e-07] [ 2.38910799e-06 -4.37359955e-07 -2.82734829e-07] [-2.38910799e-06 4.37359955e-07 -2.82734829e-07] [ 4.76128687e-07 -9.98282645e-08 1.15682568e-06] [-4.76128687e-07 9.98282645e-08 1.15682568e-06] [ 9.98282645e-08 4.76128687e-07 1.15682568e-06] [-9.98282645e-08 -4.76128687e-07 1.15682568e-06] [ 2.11033238e-06 7.18829233e-07 1.03481486e-06] [-2.11033238e-06 -7.18829233e-07 1.03481486e-06] [-7.18829233e-07 2.11033238e-06 1.03481486e-06] [ 7.18829233e-07 -2.11033238e-06 1.03481486e-06] [-1.58945999e-05 -5.33600962e-06 -6.79093134e-06] [ 1.58945999e-05 5.33600962e-06 -6.79093134e-06] [ 5.33600962e-06 -1.58945999e-05 -6.79093134e-06] [-5.33600962e-06 1.58945999e-05 -6.79093134e-06] [ 7.77898219e-06 1.04544195e-05 -1.51536317e-06] [-7.77898219e-06 -1.04544195e-05 -1.51536317e-06] [-1.04544195e-05 7.77898219e-06 -1.51536317e-06] [ 1.04544195e-05 -7.77898219e-06 -1.51536317e-06] [ 7.22317998e-06 1.54985001e-05 -4.42998647e-06] [-7.22317998e-06 -1.54985001e-05 -4.42998647e-06] [-1.54985001e-05 7.22317998e-06 -4.42998647e-06] [ 1.54985001e-05 -7.22317998e-06 -4.42998647e-06] [-1.20619595e-05 -3.45098798e-06 -4.51998203e-06] [ 1.20619595e-05 3.45098798e-06 -4.51998203e-06] [ 3.45098798e-06 -1.20619595e-05 -4.51998203e-06] [-3.45098798e-06 1.20619595e-05 -4.51998203e-06]] stress = [ 1.50918812e-09 1.50918812e-09 -1.28258042e-08 4.20902780e-24 -3.52356696e-28 2.90096788e-43] energy per atom = -5.155319778842155 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0