element(s): ['O', 'V'] AFLOW prototype label: A15B8_aP46_2_15i_8i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', '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', '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', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.0836', '0.7820035', '1.9029166', '83.2067', '100.8853', '71.8121', '0.56950831', '0.39957541', '0.25645894', '0.042540415', '0.58742101', '0.34339242', '0.84502347', '0.52206775', '0.15561449', '0.63344695', '0.86136875', '0.28993764', '0.42780481', '0.20574774', '0.41777194', '0.34711846', '0.43943773', '0.048201847', '0.18724892', '0.76736039', '0.18271202', '0.97687261', '0.12603518', '0.31548837', '0.76947274', '0.46672353', '0.4446216', '0.44974896', '0.91957335', '0.080340368', '0.26381489', '0.24685581', '0.21626362', '0.83722123', '0.92311288', '0.47586122', '0.93920767', '0.81777898', '0.97775375', '0.75811335', '0.085831415', '0.10656488', '0.34982743', '0.73977547', '0.39135014', '0.72761079', '0.77606333', '0.051113168', '0.22776243', '0.77127308', '0.04737429', '0.52749953', '0.12967365', '0.18706426', '0.030873118', '0.1381377', '0.17756825', '0.30984952', '0.49382427', '0.30606879', '0.81998878', '0.47576369', '0.3129773', '0.09379147', '0.83964708', '0.43753581', '0.59505869', '0.830266', '0.44007609'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] representative atom coordinates = [[0.56950831 0.39957541 0.25645894] [0.04254041 0.58742101 0.34339242] [0.84502347 0.52206775 0.15561449] [0.63344695 0.86136875 0.28993764] [0.42780481 0.20574774 0.41777194] [0.34711846 0.43943773 0.04820185] [0.18724892 0.76736039 0.18271202] [0.97687261 0.12603518 0.31548837] [0.76947274 0.46672353 0.4446216 ] [0.44974896 0.91957335 0.08034037] [0.26381489 0.24685581 0.21626362] [0.83722123 0.92311288 0.47586122] [0.93920767 0.81777898 0.97775375] [0.75811335 0.08583141 0.10656488] [0.34982743 0.73977547 0.39135014] [0.72761079 0.77606333 0.05111317] [0.22776243 0.77127308 0.04737429] [0.52749953 0.12967365 0.18706426] [0.03087312 0.1381377 0.17756825] [0.30984952 0.49382427 0.30606879] [0.81998878 0.47576369 0.3129773 ] [0.09379147 0.83964708 0.43753581] [0.59505869 0.830266 0.44007609]] spacegroup = 2 cell = [[7.0836, 0, 0], [1.7290366962937, 5.2626404459045, 0], [-2.5455159865979, 2.5146404334188, 12.995916747294]] ========================================= Step Time Energy fmax BFGS: 0 14:43:39 -293.462607 6.0142 BFGS: 1 14:43:39 -294.880325 3.6625 BFGS: 2 14:43:39 -295.635182 5.9599 BFGS: 3 14:43:39 -296.480818 5.4749 BFGS: 4 14:43:39 -297.491177 8.1303 BFGS: 5 14:43:39 -298.571644 4.3647 BFGS: 6 14:43:39 -298.959417 2.6191 BFGS: 7 14:43:39 -299.293889 1.7648 BFGS: 8 14:43:39 -299.656756 1.7252 BFGS: 9 14:43:40 -299.924893 1.4824 BFGS: 10 14:43:40 -300.149862 1.3499 BFGS: 11 14:43:40 -300.338895 1.2617 BFGS: 12 14:43:40 -300.506989 1.1237 BFGS: 13 14:43:40 -300.664115 1.0275 BFGS: 14 14:43:40 -300.810510 0.9323 BFGS: 15 14:43:40 -300.953379 0.8530 BFGS: 16 14:43:40 -301.092909 0.8001 BFGS: 17 14:43:40 -301.230182 0.7640 BFGS: 18 14:43:40 -301.370488 0.7881 BFGS: 19 14:43:40 -301.506421 0.8409 BFGS: 20 14:43:41 -301.644740 0.8869 BFGS: 21 14:43:41 -301.782972 0.9270 BFGS: 22 14:43:41 -301.918293 0.9996 BFGS: 23 14:43:41 -302.056120 1.0521 BFGS: 24 14:43:41 -302.189339 1.0387 BFGS: 25 14:43:41 -302.323648 1.1482 BFGS: 26 14:43:41 -302.452704 1.0559 BFGS: 27 14:43:41 -302.583144 1.0937 BFGS: 28 14:43:41 -302.708029 1.0804 BFGS: 29 14:43:41 -302.834541 1.0839 BFGS: 30 14:43:41 -302.958700 1.0831 BFGS: 31 14:43:41 -303.079120 1.0863 BFGS: 32 14:43:42 -303.198642 1.0839 BFGS: 33 14:43:42 -303.314850 1.0874 BFGS: 34 14:43:42 -303.430549 1.0638 BFGS: 35 14:43:42 -303.536352 1.0490 BFGS: 36 14:43:42 -303.643003 1.0006 BFGS: 37 14:43:43 -303.742866 0.9555 BFGS: 38 14:43:43 -303.838219 0.8901 BFGS: 39 14:43:43 -303.928141 0.8191 BFGS: 40 14:43:43 -304.011204 0.7266 BFGS: 41 14:43:43 -304.083114 0.6408 BFGS: 42 14:43:43 -304.146463 0.5563 BFGS: 43 14:43:44 -304.202984 0.4709 BFGS: 44 14:43:44 -304.258898 0.4404 BFGS: 45 14:43:44 -304.312819 0.4451 BFGS: 46 14:43:44 -304.365249 0.4352 BFGS: 47 14:43:44 -304.418171 0.4048 BFGS: 48 14:43:45 -304.472236 0.3497 BFGS: 49 14:43:45 -304.519074 0.3843 BFGS: 50 14:43:45 -304.573924 0.4099 BFGS: 51 14:43:46 -304.618055 0.3433 BFGS: 52 14:43:46 -304.659255 0.2833 BFGS: 53 14:43:46 -304.697149 0.2546 BFGS: 54 14:43:46 -304.733412 0.2916 BFGS: 55 14:43:47 -304.762605 0.2749 BFGS: 56 14:43:47 -304.787766 0.2579 BFGS: 57 14:43:47 -304.814076 0.2722 BFGS: 58 14:43:48 -304.833625 0.2411 BFGS: 59 14:43:48 -304.853264 0.2252 BFGS: 60 14:43:48 -304.869033 0.2001 BFGS: 61 14:43:49 -304.885753 0.1599 BFGS: 62 14:43:49 -304.896457 0.2714 BFGS: 63 14:43:50 -304.904544 0.1645 BFGS: 64 14:43:50 -304.914994 0.1461 BFGS: 65 14:43:50 -304.922904 0.1500 BFGS: 66 14:43:51 -304.927288 0.1650 BFGS: 67 14:43:51 -304.931962 0.1576 BFGS: 68 14:43:51 -304.936171 0.1260 BFGS: 69 14:43:52 -304.939560 0.0974 BFGS: 70 14:43:52 -304.943681 0.1211 BFGS: 71 14:43:53 -304.946720 0.1199 BFGS: 72 14:43:53 -304.952346 0.0937 BFGS: 73 14:43:53 -304.953515 0.0710 BFGS: 74 14:43:54 -304.955355 0.0589 BFGS: 75 14:43:54 -304.953542 0.0538 BFGS: 76 14:43:55 -304.957833 0.0558 BFGS: 77 14:43:55 -304.956532 0.0441 BFGS: 78 14:43:55 -304.957014 0.0354 BFGS: 79 14:43:56 -304.957509 0.0312 BFGS: 80 14:43:56 -304.958332 0.0343 BFGS: 81 14:43:56 -304.960434 0.0826 BFGS: 82 14:43:57 -304.957957 0.0809 BFGS: 83 14:43:57 -304.959588 0.0437 BFGS: 84 14:43:57 -304.958919 0.0285 BFGS: 85 14:43:58 -304.959665 0.0583 BFGS: 86 14:43:58 -304.960956 0.0420 BFGS: 87 14:43:59 -304.960435 0.0215 BFGS: 88 14:43:59 -304.960189 0.0489 BFGS: 89 14:43:59 -304.959605 0.0271 BFGS: 90 14:44:00 -304.960633 0.0202 BFGS: 91 14:44:00 -304.961289 0.0344 BFGS: 92 14:44:01 -304.961324 0.0227 BFGS: 93 14:44:01 -304.960366 0.0309 BFGS: 94 14:44:02 -304.960381 0.0274 BFGS: 95 14:44:02 -304.962283 0.0527 BFGS: 96 14:44:02 -304.960403 0.0248 BFGS: 97 14:44:03 -304.961396 0.0275 BFGS: 98 14:44:03 -304.960429 0.0257 BFGS: 99 14:44:03 -304.961428 0.0276 BFGS: 100 14:44:04 -304.960458 0.0256 BFGS: 101 14:44:04 -304.961444 0.0264 BFGS: 102 14:44:04 -304.960486 0.0354 BFGS: 103 14:44:05 -304.960502 0.0280 BFGS: 104 14:44:05 -304.962095 0.0429 BFGS: 105 14:44:05 -304.961524 0.0220 BFGS: 106 14:44:05 -304.961032 0.0283 BFGS: 107 14:44:06 -304.961042 0.0283 BFGS: 108 14:44:06 -304.961595 0.0228 BFGS: 109 14:44:07 -304.961052 0.0229 BFGS: 110 14:44:07 -304.960580 0.0275 BFGS: 111 14:44:08 -304.961059 0.0278 BFGS: 112 14:44:08 -304.962162 0.0228 BFGS: 113 14:44:09 -304.961058 0.0217 BFGS: 114 14:44:09 -304.961061 0.0284 BFGS: 115 14:44:10 -304.961068 0.0217 BFGS: 116 14:44:10 -304.961070 0.0293 BFGS: 117 14:44:11 -304.961074 0.0309 BFGS: 118 14:44:11 -304.961075 0.0199 BFGS: 119 14:44:11 -304.961073 0.0206 BFGS: 120 14:44:12 -304.961579 0.0205 BFGS: 121 14:44:12 -304.961686 0.0298 BFGS: 122 14:44:13 -304.961079 0.0300 BFGS: 123 14:44:13 -304.961081 0.0300 BFGS: 124 14:44:14 -304.961588 0.0218 BFGS: 125 14:44:14 -304.961589 0.0217 BFGS: 126 14:44:15 -304.961691 0.0220 BFGS: 127 14:44:15 -304.961085 0.0218 BFGS: 128 14:44:15 -304.961592 0.0216 BFGS: 129 14:44:16 -304.961085 0.0296 BFGS: 130 14:44:16 -304.961088 0.0289 BFGS: 131 14:44:16 -304.962176 0.0231 BFGS: 132 14:44:17 -304.961589 0.0223 BFGS: 133 14:44:17 -304.961087 0.0293 BFGS: 134 14:44:18 -304.961092 0.0288 BFGS: 135 14:44:18 -304.961090 0.0224 BFGS: 136 14:44:19 -304.961092 0.0222 BFGS: 137 14:44:19 -304.960596 0.0297 BFGS: 138 14:44:19 -304.961088 0.0288 BFGS: 139 14:44:20 -304.962141 0.0235 BFGS: 140 14:44:20 -304.962193 0.0227 BFGS: 141 14:44:20 -304.960567 0.0303 BFGS: 142 14:44:21 -304.961086 0.0290 BFGS: 143 14:44:22 -304.962118 0.0244 BFGS: 144 14:44:22 -304.962188 0.0228 BFGS: 145 14:44:22 -304.959911 0.0305 BFGS: 146 14:44:23 -304.961088 0.0290 BFGS: 147 14:44:23 -304.962134 0.0245 BFGS: 148 14:44:24 -304.961579 0.0228 BFGS: 149 14:44:24 -304.960590 0.0296 BFGS: 150 14:44:24 -304.961094 0.0287 BFGS: 151 14:44:24 -304.961083 0.0229 BFGS: 152 14:44:24 -304.961091 0.0225 BFGS: 153 14:44:24 -304.960557 0.0303 BFGS: 154 14:44:24 -304.961085 0.0290 BFGS: 155 14:44:25 -304.962072 0.0259 BFGS: 156 14:44:25 -304.962177 0.0234 BFGS: 157 14:44:25 -304.959873 0.0310 BFGS: 158 14:44:25 -304.961089 0.0290 BFGS: 159 14:44:26 -304.962091 0.0260 BFGS: 160 14:44:26 -304.962178 0.0234 BFGS: 161 14:44:27 -304.959862 0.0311 BFGS: 162 14:44:27 -304.960613 0.0291 BFGS: 163 14:44:27 -304.962067 0.0269 BFGS: 164 14:44:28 -304.962172 0.0237 BFGS: 165 14:44:28 -304.959851 0.0313 BFGS: 166 14:44:29 -304.960614 0.0291 BFGS: 167 14:44:29 -304.962054 0.0274 BFGS: 168 14:44:29 -304.962168 0.0239 BFGS: 169 14:44:30 -304.959842 0.0315 BFGS: 170 14:44:30 -304.960615 0.0290 BFGS: 171 14:44:31 -304.962042 0.0278 BFGS: 172 14:44:31 -304.962165 0.0240 BFGS: 173 14:44:31 -304.959833 0.0317 BFGS: 174 14:44:32 -304.961090 0.0290 BFGS: 175 14:44:32 -304.962052 0.0274 BFGS: 176 14:44:33 -304.961557 0.0239 BFGS: 177 14:44:33 -304.960543 0.0306 BFGS: 178 14:44:34 -304.961095 0.0222 BFGS: 179 14:44:34 -304.960607 0.0292 BFGS: 180 14:44:34 -304.961094 0.0287 BFGS: 181 14:44:35 -304.961092 0.0227 BFGS: 182 14:44:35 -304.961097 0.0223 BFGS: 183 14:44:35 -304.960522 0.0316 BFGS: 184 14:44:36 -304.960602 0.0292 BFGS: 185 14:44:37 -304.961981 0.0291 BFGS: 186 14:44:37 -304.962158 0.0246 BFGS: 187 14:44:37 -304.959810 0.0328 BFGS: 188 14:44:38 -304.961090 0.0290 BFGS: 189 14:44:38 -304.962019 0.0286 BFGS: 190 14:44:39 -304.962158 0.0245 BFGS: 191 14:44:39 -304.959793 0.0332 BFGS: 192 14:44:40 -304.960613 0.0291 BFGS: 193 14:44:40 -304.961979 0.0299 BFGS: 194 14:44:41 -304.962149 0.0249 BFGS: 195 14:44:41 -304.959783 0.0334 BFGS: 196 14:44:42 -304.961089 0.0291 BFGS: 197 14:44:42 -304.961993 0.0296 BFGS: 198 14:44:42 -304.962152 0.0248 BFGS: 199 14:44:43 -304.959775 0.0336 BFGS: 200 14:44:43 -304.960613 0.0292 BFGS: 201 14:44:43 -304.961956 0.0307 BFGS: 202 14:44:44 -304.962144 0.0251 BFGS: 203 14:44:44 -304.959769 0.0338 BFGS: 204 14:44:44 -304.960615 0.0291 BFGS: 205 14:44:45 -304.962424 0.0311 BFGS: 206 14:44:46 -304.962142 0.0252 BFGS: 207 14:44:46 -304.959788 0.0334 BFGS: 208 14:44:46 -304.961092 0.0290 BFGS: 209 14:44:47 -304.961549 0.0249 BFGS: 210 14:44:47 -304.961587 0.0230 BFGS: 211 14:44:48 -304.959789 0.0336 BFGS: 212 14:44:48 -304.960595 0.0298 BFGS: 213 14:44:48 -304.962418 0.0315 BFGS: 214 14:44:49 -304.961538 0.0251 BFGS: 215 14:44:49 -304.960480 0.0324 BFGS: 216 14:44:50 -304.961097 0.0287 BFGS: 217 14:44:50 -304.962154 0.0252 BFGS: 218 14:44:51 -304.961585 0.0233 BFGS: 219 14:44:51 -304.960484 0.0324 BFGS: 220 14:44:52 -304.960603 0.0295 BFGS: 221 14:44:52 -304.962807 0.0441 BFGS: 222 14:44:53 -304.962131 0.0257 BFGS: 223 14:44:53 -304.960433 0.0332 BFGS: 224 14:44:54 -304.960620 0.0289 BFGS: 225 14:44:54 -304.962134 0.0261 BFGS: 226 14:44:55 -304.961580 0.0235 BFGS: 227 14:44:55 -304.960458 0.0331 BFGS: 228 14:44:55 -304.960601 0.0296 BFGS: 229 14:44:56 -304.962783 0.0447 BFGS: 230 14:44:56 -304.962127 0.0259 BFGS: 231 14:44:56 -304.960424 0.0336 BFGS: 232 14:44:57 -304.961095 0.0289 BFGS: 233 14:44:57 -304.961530 0.0258 BFGS: 234 14:44:57 -304.961581 0.0234 BFGS: 235 14:44:58 -304.960388 0.0348 BFGS: 236 14:44:58 -304.960588 0.0300 BFGS: 237 14:44:59 -304.962759 0.0448 BFGS: 238 14:44:59 -304.962126 0.0260 BFGS: 239 14:44:59 -304.960409 0.0342 BFGS: 240 14:45:00 -304.960618 0.0290 BFGS: 241 14:45:00 -304.962750 0.0447 BFGS: 242 14:45:01 -304.962111 0.0266 BFGS: 243 14:45:01 -304.960409 0.0342 BFGS: 244 14:45:02 -304.961096 0.0289 BFGS: 245 14:45:02 -304.961520 0.0263 BFGS: 246 14:45:03 -304.961577 0.0236 BFGS: 247 14:45:03 -304.960370 0.0354 BFGS: 248 14:45:04 -304.960587 0.0301 BFGS: 249 14:45:04 -304.962731 0.0449 BFGS: 250 14:45:05 -304.962121 0.0263 BFGS: 251 14:45:05 -304.960394 0.0348 BFGS: 252 14:45:06 -304.960618 0.0291 BFGS: 253 14:45:07 -304.962725 0.0448 BFGS: 254 14:45:07 -304.962106 0.0269 BFGS: 255 14:45:08 -304.959752 0.0348 BFGS: 256 14:45:08 -304.961097 0.0288 BFGS: 257 14:45:09 -304.961516 0.0265 BFGS: 258 14:45:09 -304.961574 0.0238 BFGS: 259 14:45:10 -304.960354 0.0359 BFGS: 260 14:45:10 -304.960585 0.0302 BFGS: 261 14:45:11 -304.962708 0.0450 BFGS: 262 14:45:11 -304.962116 0.0266 BFGS: 263 14:45:12 -304.960382 0.0351 BFGS: 264 14:45:12 -304.960618 0.0291 BFGS: 265 14:45:13 -304.962702 0.0450 BFGS: 266 14:45:13 -304.962101 0.0272 BFGS: 267 14:45:14 -304.959740 0.0351 BFGS: 268 14:45:14 -304.961097 0.0288 BFGS: 269 14:45:14 -304.961509 0.0268 BFGS: 270 14:45:15 -304.961572 0.0239 BFGS: 271 14:45:15 -304.959698 0.0363 BFGS: 272 14:45:16 -304.960585 0.0302 BFGS: 273 14:45:16 -304.962753 0.0448 BFGS: 274 14:45:17 -304.961511 0.0265 BFGS: 275 14:45:17 -304.960424 0.0342 BFGS: 276 14:45:18 -304.961099 0.0287 BFGS: 277 14:45:18 -304.962116 0.0269 BFGS: 278 14:45:19 -304.961572 0.0239 BFGS: 279 14:45:19 -304.960394 0.0352 BFGS: 280 14:45:20 -304.960592 0.0299 BFGS: 281 14:45:20 -304.962835 0.0512 BFGS: 282 14:45:21 -304.962107 0.0271 BFGS: 283 14:45:21 -304.960380 0.0356 BFGS: 284 14:45:22 -304.960621 0.0289 BFGS: 285 14:45:22 -304.962088 0.0281 BFGS: 286 14:45:22 -304.961565 0.0243 BFGS: 287 14:45:23 -304.960372 0.0358 BFGS: 288 14:45:23 -304.960591 0.0300 BFGS: 289 14:45:24 -304.962816 0.0517 BFGS: 290 14:45:24 -304.962103 0.0273 BFGS: 291 14:45:25 -304.960375 0.0358 BFGS: 292 14:45:25 -304.960621 0.0289 BFGS: 293 14:45:26 -304.962080 0.0284 BFGS: 294 14:45:26 -304.961562 0.0244 BFGS: 295 14:45:26 -304.960358 0.0362 BFGS: 296 14:45:27 -304.960590 0.0300 BFGS: 297 14:45:27 -304.962798 0.0521 BFGS: 298 14:45:28 -304.961490 0.0275 BFGS: 299 14:45:28 -304.960401 0.0353 BFGS: 300 14:45:29 -304.961097 0.0222 BFGS: 301 14:45:29 -304.960574 0.0304 BFGS: 302 14:45:30 -304.960612 0.0292 BFGS: 303 14:45:30 -304.962787 0.0523 BFGS: 304 14:45:31 -304.962088 0.0279 BFGS: 305 14:45:31 -304.960370 0.0360 BFGS: 306 14:45:31 -304.961098 0.0288 BFGS: 307 14:45:32 -304.962091 0.0279 BFGS: 308 14:45:32 -304.961564 0.0243 BFGS: 309 14:45:33 -304.960346 0.0366 BFGS: 310 14:45:33 -304.960586 0.0302 BFGS: 311 14:45:33 -304.962774 0.0524 BFGS: 312 14:45:34 -304.961487 0.0276 BFGS: 313 14:45:34 -304.960390 0.0356 BFGS: 314 14:45:34 -304.961098 0.0221 BFGS: 315 14:45:35 -304.960571 0.0306 BFGS: 316 14:45:35 -304.960611 0.0293 BFGS: 317 14:45:35 -304.962764 0.0526 BFGS: 318 14:45:36 -304.962084 0.0281 BFGS: 319 14:45:36 -304.960362 0.0362 BFGS: 320 14:45:36 -304.961099 0.0288 BFGS: 321 14:45:37 -304.962083 0.0282 BFGS: 322 14:45:37 -304.961562 0.0244 BFGS: 323 14:45:38 -304.960329 0.0371 BFGS: 324 14:45:38 -304.960584 0.0303 BFGS: 325 14:45:39 -304.962752 0.0527 BFGS: 326 14:45:40 -304.961483 0.0278 BFGS: 327 14:45:40 -304.960380 0.0359 BFGS: 328 14:45:41 -304.961099 0.0221 BFGS: 329 14:45:41 -304.960569 0.0307 BFGS: 330 14:45:42 -304.960610 0.0293 BFGS: 331 14:45:42 -304.962743 0.0529 BFGS: 332 14:45:43 -304.962080 0.0282 BFGS: 333 14:45:43 -304.960355 0.0365 BFGS: 334 14:45:43 -304.961098 0.0288 BFGS: 335 14:45:44 -304.962555 0.0285 BFGS: 336 14:45:44 -304.961561 0.0244 BFGS: 337 14:45:45 -304.960389 0.0356 BFGS: 338 14:45:45 -304.960595 0.0299 BFGS: 339 14:45:46 -304.962734 0.0527 BFGS: 340 14:45:46 -304.961475 0.0281 BFGS: 341 14:45:46 -304.960373 0.0361 BFGS: 342 14:45:47 -304.961098 0.0221 BFGS: 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15:16:19 -304.960037 0.0481 BFGS: 5082 15:16:19 -304.960569 0.0315 BFGS: 5083 15:16:19 -304.960671 0.0560 BFGS: 5084 15:16:20 -304.961386 0.0324 BFGS: 5085 15:16:20 -304.960648 0.0483 BFGS: 5086 15:16:20 -304.960571 0.0314 BFGS: 5087 15:16:21 -304.961149 0.0559 BFGS: 5088 15:16:21 -304.961386 0.0324 BFGS: 5089 15:16:22 -304.960052 0.0479 BFGS: 5090 15:16:22 -304.961048 0.0313 BFGS: 5091 15:16:22 -304.960670 0.0548 BFGS: 5092 15:16:23 -304.961392 0.0322 BFGS: 5093 15:16:23 -304.960037 0.0482 BFGS: 5094 15:16:24 -304.960569 0.0315 BFGS: 5095 15:16:24 -304.960670 0.0561 BFGS: 5096 15:16:24 -304.961386 0.0324 BFGS: 5097 15:16:25 -304.960646 0.0482 BFGS: 5098 15:16:25 -304.960570 0.0314 BFGS: 5099 15:16:25 -304.961150 0.0559 BFGS: 5100 15:16:26 -304.961387 0.0324 BFGS: 5101 15:16:26 -304.960052 0.0478 BFGS: 5102 15:16:26 -304.960573 0.0313 BFGS: 5103 15:16:26 -304.961149 0.0560 BFGS: 5104 15:16:27 -304.961385 0.0325 BFGS: 5105 15:16:27 -304.960663 0.0478 BFGS: 5106 15:16:28 -304.961048 0.0313 BFGS: 5107 15:16:28 -304.960669 0.0548 BFGS: 5108 15:16:29 -304.961392 0.0322 BFGS: 5109 15:16:29 -304.960037 0.0482 BFGS: 5110 15:16:30 -304.960569 0.0315 BFGS: 5111 15:16:30 -304.960671 0.0560 BFGS: 5112 15:16:30 -304.961386 0.0324 BFGS: 5113 15:16:31 -304.960645 0.0483 BFGS: 5114 15:16:31 -304.960570 0.0314 BFGS: 5115 15:16:31 -304.961150 0.0559 BFGS: 5116 15:16:32 -304.961387 0.0324 BFGS: 5117 15:16:32 -304.960052 0.0478 BFGS: 5118 15:16:33 -304.961048 0.0313 BFGS: 5119 15:16:33 -304.960670 0.0548 BFGS: 5120 15:16:34 -304.961392 0.0322 BFGS: 5121 15:16:34 -304.960037 0.0482 BFGS: 5122 15:16:34 -304.960569 0.0315 BFGS: 5123 15:16:35 -304.960671 0.0560 BFGS: 5124 15:16:35 -304.961386 0.0324 BFGS: 5125 15:16:35 -304.960648 0.0482 BFGS: 5126 15:16:36 -304.960571 0.0314 BFGS: 5127 15:16:36 -304.961149 0.0560 BFGS: 5128 15:16:37 -304.961387 0.0324 BFGS: 5129 15:16:37 -304.960050 0.0479 BFGS: 5130 15:16:37 -304.960572 0.0313 BFGS: 5131 15:16:37 -304.961150 0.0559 BFGS: 5132 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15:26:37 -304.961149 0.0560 BFGS: 6816 15:26:38 -304.961387 0.0324 BFGS: 6817 15:26:38 -304.960661 0.0479 BFGS: 6818 15:26:38 -304.961047 0.0313 BFGS: 6819 15:26:39 -304.960714 0.0548 BFGS: 6820 15:26:39 -304.961392 0.0322 BFGS: 6821 15:26:39 -304.960039 0.0482 BFGS: 6822 15:26:40 -304.960569 0.0315 BFGS: 6823 15:26:40 -304.960626 0.0559 BFGS: 6824 15:26:40 -304.961386 0.0324 BFGS: 6825 15:26:41 -304.960647 0.0482 BFGS: 6826 15:26:41 -304.960571 0.0314 BFGS: 6827 15:26:41 -304.961149 0.0560 BFGS: 6828 15:26:42 -304.961387 0.0324 BFGS: 6829 15:26:42 -304.960053 0.0478 BFGS: 6830 15:26:42 -304.961048 0.0313 BFGS: 6831 15:26:42 -304.960714 0.0548 BFGS: 6832 15:26:43 -304.961392 0.0322 BFGS: 6833 15:26:43 -304.960039 0.0482 BFGS: 6834 15:26:43 -304.960569 0.0315 BFGS: 6835 15:26:44 -304.960670 0.0559 BFGS: 6836 15:26:44 -304.961386 0.0324 BFGS: 6837 15:26:44 -304.960648 0.0482 BFGS: 6838 15:26:44 -304.960571 0.0314 BFGS: 6839 15:26:45 -304.961102 0.0560 BFGS: 6840 15:26:45 -304.961386 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15:33:35 -304.960038 0.0482 BFGS: 8550 15:33:35 -304.960571 0.0314 BFGS: 8551 15:33:35 -304.961106 0.0559 BFGS: 8552 15:33:36 -304.961387 0.0324 BFGS: 8553 15:33:36 -304.960052 0.0478 BFGS: 8554 15:33:36 -304.961048 0.0313 BFGS: 8555 15:33:37 -304.960713 0.0549 BFGS: 8556 15:33:37 -304.961392 0.0322 BFGS: 8557 15:33:37 -304.960649 0.0482 BFGS: 8558 15:33:37 -304.960569 0.0315 BFGS: 8559 15:33:38 -304.960670 0.0559 BFGS: 8560 15:33:38 -304.961386 0.0324 BFGS: 8561 15:33:38 -304.960038 0.0482 BFGS: 8562 15:33:39 -304.960571 0.0314 BFGS: 8563 15:33:39 -304.961149 0.0559 BFGS: 8564 15:33:39 -304.961386 0.0324 BFGS: 8565 15:33:40 -304.960662 0.0478 BFGS: 8566 15:33:40 -304.960573 0.0313 BFGS: 8567 15:33:40 -304.961105 0.0559 BFGS: 8568 15:33:41 -304.961385 0.0325 BFGS: 8569 15:33:41 -304.960052 0.0478 BFGS: 8570 15:33:41 -304.961048 0.0313 BFGS: 8571 15:33:42 -304.960714 0.0548 BFGS: 8572 15:33:42 -304.961392 0.0322 BFGS: 8573 15:33:42 -304.960038 0.0482 BFGS: 8574 15:33:42 -304.960569 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15:33:49 -304.961392 0.0322 BFGS: 8601 15:33:50 -304.960037 0.0481 BFGS: 8602 15:33:50 -304.960569 0.0315 BFGS: 8603 15:33:50 -304.960671 0.0560 BFGS: 8604 15:33:50 -304.961386 0.0324 BFGS: 8605 15:33:51 -304.960648 0.0482 BFGS: 8606 15:33:51 -304.960571 0.0314 BFGS: 8607 15:33:51 -304.961149 0.0559 BFGS: 8608 15:33:51 -304.961386 0.0324 BFGS: 8609 15:33:52 -304.960053 0.0478 BFGS: 8610 15:33:52 -304.961048 0.0313 BFGS: 8611 15:33:52 -304.960714 0.0548 BFGS: 8612 15:33:52 -304.961392 0.0322 BFGS: 8613 15:33:53 -304.960039 0.0482 BFGS: 8614 15:33:53 -304.960569 0.0315 BFGS: 8615 15:33:53 -304.960625 0.0559 BFGS: 8616 15:33:53 -304.961386 0.0324 BFGS: 8617 15:33:54 -304.960646 0.0482 BFGS: 8618 15:33:54 -304.960570 0.0314 BFGS: 8619 15:33:54 -304.961149 0.0560 BFGS: 8620 15:33:54 -304.961386 0.0324 BFGS: 8621 15:33:55 -304.960053 0.0478 BFGS: 8622 15:33:55 -304.961048 0.0313 BFGS: 8623 15:33:55 -304.960714 0.0548 BFGS: 8624 15:33:55 -304.961392 0.0322 BFGS: 8625 15:33:55 -304.960649 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15:33:57 -304.960715 0.0548 BFGS: 8652 15:33:57 -304.961392 0.0322 BFGS: 8653 15:33:58 -304.960039 0.0482 BFGS: 8654 15:33:58 -304.960569 0.0315 BFGS: 8655 15:33:58 -304.960670 0.0559 BFGS: 8656 15:33:58 -304.961386 0.0324 BFGS: 8657 15:33:58 -304.960648 0.0482 BFGS: 8658 15:33:58 -304.960571 0.0314 BFGS: 8659 15:33:58 -304.961149 0.0559 BFGS: 8660 15:33:58 -304.961386 0.0324 BFGS: 8661 15:33:59 -304.960053 0.0478 BFGS: 8662 15:33:59 -304.961048 0.0313 BFGS: 8663 15:33:59 -304.960669 0.0548 BFGS: 8664 15:33:59 -304.961392 0.0322 BFGS: 8665 15:34:00 -304.960648 0.0482 BFGS: 8666 15:34:00 -304.960569 0.0315 BFGS: 8667 15:34:00 -304.960667 0.0560 BFGS: 8668 15:34:00 -304.961386 0.0325 BFGS: 8669 15:34:00 -304.960039 0.0482 BFGS: 8670 15:34:01 -304.960571 0.0314 BFGS: 8671 15:34:01 -304.960670 0.0560 BFGS: 8672 15:34:01 -304.961385 0.0325 BFGS: 8673 15:34:01 -304.960038 0.0482 BFGS: 8674 15:34:02 -304.960571 0.0314 BFGS: 8675 15:34:02 -304.961149 0.0559 BFGS: 8676 15:34:02 -304.961386 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15:34:10 -304.961048 0.0313 BFGS: 8703 15:34:10 -304.960711 0.0548 BFGS: 8704 15:34:10 -304.961392 0.0322 BFGS: 8705 15:34:10 -304.960649 0.0482 BFGS: 8706 15:34:11 -304.960569 0.0315 BFGS: 8707 15:34:11 -304.960670 0.0559 BFGS: 8708 15:34:11 -304.961386 0.0324 BFGS: 8709 15:34:11 -304.960038 0.0482 BFGS: 8710 15:34:12 -304.960571 0.0314 BFGS: 8711 15:34:12 -304.960626 0.0559 BFGS: 8712 15:34:12 -304.961385 0.0325 BFGS: 8713 15:34:12 -304.960037 0.0482 BFGS: 8714 15:34:13 -304.960571 0.0314 BFGS: 8715 15:34:13 -304.961149 0.0560 BFGS: 8716 15:34:13 -304.961386 0.0324 BFGS: 8717 15:34:13 -304.960661 0.0479 BFGS: 8718 15:34:13 -304.961047 0.0313 BFGS: 8719 15:34:14 -304.960714 0.0547 BFGS: 8720 15:34:14 -304.961392 0.0322 BFGS: 8721 15:34:14 -304.960038 0.0482 BFGS: 8722 15:34:14 -304.960569 0.0315 BFGS: 8723 15:34:15 -304.960671 0.0559 BFGS: 8724 15:34:15 -304.961386 0.0324 BFGS: 8725 15:34:15 -304.960648 0.0482 BFGS: 8726 15:34:16 -304.960571 0.0314 BFGS: 8727 15:34:16 -304.961105 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15:34:23 -304.960647 0.0483 BFGS: 8754 15:34:23 -304.960570 0.0314 BFGS: 8755 15:34:23 -304.961105 0.0559 BFGS: 8756 15:34:24 -304.961386 0.0324 BFGS: 8757 15:34:24 -304.960052 0.0478 BFGS: 8758 15:34:24 -304.961048 0.0313 BFGS: 8759 15:34:25 -304.960714 0.0548 BFGS: 8760 15:34:25 -304.961392 0.0322 BFGS: 8761 15:34:25 -304.960038 0.0482 BFGS: 8762 15:34:25 -304.960569 0.0315 BFGS: 8763 15:34:26 -304.960670 0.0559 BFGS: 8764 15:34:26 -304.961386 0.0324 BFGS: 8765 15:34:26 -304.960648 0.0482 BFGS: 8766 15:34:26 -304.960571 0.0314 BFGS: 8767 15:34:27 -304.961148 0.0559 BFGS: 8768 15:34:27 -304.961386 0.0324 BFGS: 8769 15:34:27 -304.960053 0.0479 BFGS: 8770 15:34:28 -304.961048 0.0313 BFGS: 8771 15:34:28 -304.960669 0.0548 BFGS: 8772 15:34:28 -304.961392 0.0322 BFGS: 8773 15:34:29 -304.960037 0.0481 BFGS: 8774 15:34:29 -304.960569 0.0315 BFGS: 8775 15:34:29 -304.960668 0.0560 BFGS: 8776 15:34:29 -304.961386 0.0325 BFGS: 8777 15:34:30 -304.960649 0.0483 BFGS: 8778 15:34:30 -304.960571 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15:34:37 -304.961386 0.0324 BFGS: 8805 15:34:37 -304.960648 0.0482 BFGS: 8806 15:34:37 -304.960571 0.0314 BFGS: 8807 15:34:38 -304.961148 0.0560 BFGS: 8808 15:34:38 -304.961386 0.0324 BFGS: 8809 15:34:38 -304.960052 0.0478 BFGS: 8810 15:34:38 -304.960573 0.0313 BFGS: 8811 15:34:38 -304.961149 0.0559 BFGS: 8812 15:34:39 -304.961385 0.0325 BFGS: 8813 15:34:39 -304.960663 0.0478 BFGS: 8814 15:34:39 -304.961048 0.0313 BFGS: 8815 15:34:39 -304.960669 0.0548 BFGS: 8816 15:34:40 -304.961392 0.0322 BFGS: 8817 15:34:40 -304.960037 0.0481 BFGS: 8818 15:34:40 -304.960569 0.0315 BFGS: 8819 15:34:41 -304.960671 0.0559 BFGS: 8820 15:34:41 -304.961386 0.0324 BFGS: 8821 15:34:41 -304.960038 0.0482 BFGS: 8822 15:34:41 -304.960571 0.0314 BFGS: 8823 15:34:42 -304.961149 0.0559 BFGS: 8824 15:34:42 -304.961387 0.0324 BFGS: 8825 15:34:42 -304.960662 0.0479 BFGS: 8826 15:34:43 -304.961047 0.0313 BFGS: 8827 15:34:43 -304.960713 0.0548 BFGS: 8828 15:34:43 -304.961392 0.0322 BFGS: 8829 15:34:43 -304.960039 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15:39:16 -304.961048 0.0313 BFGS: 9927 15:39:16 -304.960714 0.0548 BFGS: 9928 15:39:17 -304.961392 0.0322 BFGS: 9929 15:39:17 -304.960649 0.0482 BFGS: 9930 15:39:17 -304.960569 0.0315 BFGS: 9931 15:39:17 -304.960670 0.0559 BFGS: 9932 15:39:18 -304.961386 0.0324 BFGS: 9933 15:39:18 -304.960037 0.0482 BFGS: 9934 15:39:18 -304.960570 0.0314 BFGS: 9935 15:39:18 -304.961105 0.0559 BFGS: 9936 15:39:19 -304.961387 0.0324 BFGS: 9937 15:39:19 -304.960662 0.0478 BFGS: 9938 15:39:19 -304.961047 0.0313 BFGS: 9939 15:39:19 -304.960714 0.0548 BFGS: 9940 15:39:20 -304.961392 0.0322 BFGS: 9941 15:39:20 -304.960038 0.0482 BFGS: 9942 15:39:20 -304.960569 0.0315 BFGS: 9943 15:39:20 -304.960671 0.0559 BFGS: 9944 15:39:21 -304.961386 0.0324 BFGS: 9945 15:39:21 -304.960038 0.0482 BFGS: 9946 15:39:21 -304.960571 0.0314 BFGS: 9947 15:39:22 -304.961149 0.0559 BFGS: 9948 15:39:22 -304.961387 0.0324 BFGS: 9949 15:39:22 -304.960663 0.0479 BFGS: 9950 15:39:22 -304.961048 0.0313 BFGS: 9951 15:39:23 -304.960668 0.0548 BFGS: 9952 15:39:23 -304.961392 0.0322 BFGS: 9953 15:39:23 -304.960037 0.0481 BFGS: 9954 15:39:23 -304.960569 0.0315 BFGS: 9955 15:39:24 -304.960668 0.0560 BFGS: 9956 15:39:24 -304.961386 0.0325 BFGS: 9957 15:39:24 -304.960649 0.0482 BFGS: 9958 15:39:24 -304.960571 0.0314 BFGS: 9959 15:39:25 -304.961149 0.0560 BFGS: 9960 15:39:25 -304.961386 0.0324 BFGS: 9961 15:39:25 -304.960053 0.0478 BFGS: 9962 15:39:25 -304.960573 0.0313 BFGS: 9963 15:39:26 -304.961149 0.0559 BFGS: 9964 15:39:26 -304.961385 0.0325 BFGS: 9965 15:39:26 -304.960053 0.0478 BFGS: 9966 15:39:26 -304.961048 0.0313 BFGS: 9967 15:39:27 -304.960670 0.0548 BFGS: 9968 15:39:27 -304.961392 0.0322 BFGS: 9969 15:39:27 -304.960646 0.0482 BFGS: 9970 15:39:27 -304.960569 0.0315 BFGS: 9971 15:39:28 -304.960671 0.0559 BFGS: 9972 15:39:28 -304.961386 0.0324 BFGS: 9973 15:39:28 -304.960038 0.0482 BFGS: 9974 15:39:29 -304.960571 0.0314 BFGS: 9975 15:39:29 -304.961149 0.0559 BFGS: 9976 15:39:29 -304.961387 0.0324 BFGS: 9977 15:39:29 -304.960663 0.0478 BFGS: 9978 15:39:29 -304.961048 0.0313 BFGS: 9979 15:39:30 -304.960669 0.0548 BFGS: 9980 15:39:30 -304.961392 0.0322 BFGS: 9981 15:39:30 -304.960037 0.0481 BFGS: 9982 15:39:30 -304.960569 0.0315 BFGS: 9983 15:39:31 -304.960671 0.0560 BFGS: 9984 15:39:31 -304.961386 0.0324 BFGS: 9985 15:39:31 -304.960038 0.0482 BFGS: 9986 15:39:31 -304.960571 0.0314 BFGS: 9987 15:39:32 -304.961148 0.0559 BFGS: 9988 15:39:32 -304.961386 0.0324 BFGS: 9989 15:39:32 -304.960662 0.0478 BFGS: 9990 15:39:32 -304.960573 0.0313 BFGS: 9991 15:39:33 -304.961149 0.0559 BFGS: 9992 15:39:33 -304.961385 0.0325 BFGS: 9993 15:39:33 -304.960053 0.0478 BFGS: 9994 15:39:33 -304.961048 0.0313 BFGS: 9995 15:39:33 -304.960670 0.0548 BFGS: 9996 15:39:34 -304.961392 0.0322 BFGS: 9997 15:39:34 -304.960647 0.0482 BFGS: 9998 15:39:34 -304.960569 0.0315 BFGS: 9999 15:39:34 -304.960670 0.0559 BFGS: 10000 15:39:35 -304.961386 0.0324 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.02454633005105402 eV/Angstrom Maximum stress component: 0.0006474024079680346 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', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[0.59659588 0.33862773 0.26477463] [0.40340412 0.66137227 0.73522537] [0.08020918 0.5637984 0.34682433] [0.91979082 0.4362016 0.65317567] [0.91545346 0.4442826 0.17256765] [0.08454654 0.5557174 0.82743235] [0.6504479 0.78568866 0.30009223] [0.3495521 0.21431134 0.69990777] [0.45345723 0.18050644 0.43206875] [0.54654277 0.81949356 0.56793125] [0.37854337 0.35029639 0.05828316] [0.62145663 0.64970361 0.94171684] [0.24035082 0.75700058 0.19000986] [0.75964918 0.24299942 0.80999014] [0.99497838 0.09850959 0.31160285] [0.00502162 0.90149041 0.68839715] [0.80540329 0.465293 0.45085795] [0.19459671 0.534707 0.54914205] [0.52333569 0.84480551 0.0864384 ] [0.47666431 0.15519449 0.9135616 ] [0.30203585 0.2130676 0.2168596 ] [0.69796415 0.7869324 0.7831404 ] [0.84799264 0.94981593 0.47012662] [0.15200736 0.05018407 0.52987338] [0.01686106 0.78116913 0.9832162 ] [0.98313894 0.21883087 0.0167838 ] [0.8068328 0.99898368 0.12910378] [0.1931672 0.00101632 0.87089622] [0.36697561 0.71972632 0.39132937] [0.63302439 0.28027368 0.60867063] [0.81337248 0.71350015 0.05516241] [0.18662752 0.28649985 0.94483759] [0.30694534 0.69658056 0.06576688] [0.69305466 0.30341944 0.93423312] [0.56441582 0.06940274 0.18579114] [0.43558418 0.93059726 0.81420886] [0.06307146 0.09656256 0.17577493] [0.93692854 0.90343744 0.82422507] [0.34249552 0.44919127 0.31255636] [0.65750448 0.55080873 0.68744364] [0.84124978 0.44043049 0.3129264 ] [0.15875022 0.55956951 0.6870736 ] [0.11106483 0.82135242 0.43307304] [0.88893517 0.17864758 0.56692696] [0.61939514 0.80934296 0.43939986] [0.38060486 0.19065704 0.56060014]] cellpar = Cell([[6.80452856947965, -0.21528149608361977, -0.10880629229882778], [1.5018832414444463, 5.3065028594409664, 0.03619070969286534], [-2.7156985514227445, 2.789110313410771, 12.763546554253756]]) forces = [[-5.13925100e-04 -1.45975238e-04 -1.60964982e-04] [ 5.13925100e-04 1.45975238e-04 1.60964982e-04] [-8.22830294e-03 1.33239124e-02 -2.45463301e-02] [ 8.22830294e-03 -1.33239124e-02 2.45463301e-02] [-7.35755674e-06 -5.92452362e-06 -3.78039108e-07] [ 7.35755674e-06 5.92452362e-06 3.78039108e-07] [-2.40168259e-03 2.24442477e-03 7.74564260e-03] [ 2.40168259e-03 -2.24442477e-03 -7.74564260e-03] [-2.44746180e-03 -5.76112992e-03 9.67789445e-03] [ 2.44746180e-03 5.76112992e-03 -9.67789445e-03] [-1.71411278e-03 -5.43305758e-04 9.10764280e-04] [ 1.71411278e-03 5.43305758e-04 -9.10764280e-04] [-3.82807878e-06 2.69446205e-06 -1.37681117e-06] [ 3.82807878e-06 -2.69446205e-06 1.37681117e-06] [-1.26846191e-05 7.10857849e-06 4.15575379e-05] [ 1.26846191e-05 -7.10857849e-06 -4.15575379e-05] [-2.95214338e-03 7.54253301e-03 -4.70717916e-04] [ 2.95214338e-03 -7.54253301e-03 4.70717916e-04] [-1.74886108e-04 -1.15680389e-04 -1.61690612e-05] [ 1.74886108e-04 1.15680389e-04 1.61690612e-05] [ 5.40519061e-04 1.15214888e-04 2.43575154e-04] [-5.40519061e-04 -1.15214888e-04 -2.43575154e-04] [ 6.27831754e-03 4.37362108e-04 3.58091954e-03] [-6.27831754e-03 -4.37362108e-04 -3.58091954e-03] [ 5.30351790e-06 -5.28211464e-07 -2.22827162e-06] [-5.30351790e-06 5.28211464e-07 2.22827162e-06] [ 1.89584754e-04 9.77163699e-05 4.65729985e-05] [-1.89584754e-04 -9.77163699e-05 -4.65729985e-05] [ 9.14496978e-03 2.96169552e-03 3.09980214e-03] [-9.14496978e-03 -2.96169552e-03 -3.09980214e-03] [-1.52238345e-05 -1.55619208e-05 -2.34321646e-05] [ 1.52238345e-05 1.55619208e-05 2.34321646e-05] [-8.82443093e-06 -3.00112635e-05 -1.55990782e-05] [ 8.82443093e-06 3.00112635e-05 1.55990782e-05] [-1.90302431e-03 -1.83277302e-03 8.65759252e-03] [ 1.90302431e-03 1.83277302e-03 -8.65759252e-03] [ 1.70968273e-03 5.77224510e-04 -9.24169024e-04] [-1.70968273e-03 -5.77224510e-04 9.24169024e-04] [ 3.49700005e-03 -2.43490256e-03 1.58121298e-02] [-3.49700005e-03 2.43490256e-03 -1.58121298e-02] [-4.13707518e-03 7.88523308e-03 5.49554133e-03] [ 4.13707518e-03 -7.88523308e-03 -5.49554133e-03] [ 5.04127724e-03 -1.63302234e-03 7.31242708e-03] [-5.04127724e-03 1.63302234e-03 -7.31242708e-03] [-1.38525542e-02 2.29347294e-02 -1.84557517e-02] [ 1.38525542e-02 -2.29347294e-02 1.84557517e-02]] stress = [ 6.47402408e-04 5.24517192e-04 2.84947839e-04 2.49503092e-04 -1.33924226e-04 5.69554314e-05] energy per atom = -6.559759536353217 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0