element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP54_13_ae8g_f4g Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'y3', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.4722', '1.1847649', '2.3698375', '116.1632', '0.29340794', '0.49708126', '0.075405634', '0.27699084', '0.971243', '0.71632516', '0.19996534', '0.95436986', '0.022237329', '0.22048636', '0.10810871', '0.68039175', '0.49136786', '0.97763121', '0.63910818', '0.69465284', '0.077027513', '0.95140278', '0.50722618', '0.1370165', '0.69196333', '0.38671742', '0.27510364', '0.47496446', '0.61165034', '0.17485345', '0.95572711', '0.17479778', '0.0098159899', '0.80053151', '0.60394297', '0.055781708', '0.92988295', '0.35145334', '0.32041137', '0.42957401', '0.65424317', '0.079720283'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.29340794 0.25 ] [0.07540563 0.27699084 0.971243 ] [0.71632516 0.19996534 0.95436986] [0.02223733 0.22048636 0.10810871] [0.68039175 0.49136786 0.97763121] [0.63910818 0.69465284 0.07702751] [0.95140278 0.50722618 0.1370165 ] [0.69196333 0.38671742 0.27510364] [0.47496446 0.61165034 0.17485345] [0.5 0.49708126 0.25 ] [0.95572711 0.17479778 0.00981599] [0.80053151 0.60394297 0.05578171] [0.92988295 0.35145334 0.32041137] [0.42957401 0.65424317 0.07972028]] spacegroup = 13 cell = [[7.4722, 0, 0], [0, 8.8528, 0], [-7.8079349549867, 0, 15.893579651818]] ========================================= Step Time Energy fmax BFGS: 0 21:50:39 -736.147234 1.6100 BFGS: 1 21:50:39 -736.777953 0.7105 BFGS: 2 21:50:39 -736.970969 0.5484 BFGS: 3 21:50:40 -737.043760 0.4020 BFGS: 4 21:50:40 -737.090809 0.2992 BFGS: 5 21:50:40 -737.112968 0.2902 BFGS: 6 21:50:41 -737.129121 0.2833 BFGS: 7 21:50:42 -737.145628 0.2707 BFGS: 8 21:50:42 -737.166134 0.2416 BFGS: 9 21:50:42 -737.185176 0.1930 BFGS: 10 21:50:42 -737.202184 0.1618 BFGS: 11 21:50:44 -737.212407 0.1212 BFGS: 12 21:50:44 -737.218221 0.0822 BFGS: 13 21:50:46 -737.221625 0.0769 BFGS: 14 21:50:46 -737.223765 0.0724 BFGS: 15 21:50:47 -737.225948 0.0724 BFGS: 16 21:50:48 -737.228550 0.0804 BFGS: 17 21:50:48 -737.231098 0.0792 BFGS: 18 21:50:50 -737.233965 0.0767 BFGS: 19 21:50:50 -737.236456 0.0611 BFGS: 20 21:50:51 -737.239365 0.0737 BFGS: 21 21:50:52 -737.242353 0.0825 BFGS: 22 21:50:52 -737.244858 0.0645 BFGS: 23 21:50:52 -737.244671 0.0545 BFGS: 24 21:50:53 -737.246072 0.0548 BFGS: 25 21:50:54 -737.246476 0.0527 BFGS: 26 21:50:54 -737.248074 0.0491 BFGS: 27 21:50:55 -737.248791 0.0406 BFGS: 28 21:50:55 -737.248714 0.0329 BFGS: 29 21:50:55 -737.249375 0.0341 BFGS: 30 21:50:56 -737.250264 0.0459 BFGS: 31 21:50:57 -737.251184 0.0448 BFGS: 32 21:50:57 -737.252029 0.0325 BFGS: 33 21:50:57 -737.252541 0.0401 BFGS: 34 21:50:57 -737.252840 0.0407 BFGS: 35 21:50:58 -737.253087 0.0309 BFGS: 36 21:50:58 -737.253162 0.0169 BFGS: 37 21:50:58 -737.253401 0.0117 BFGS: 38 21:50:58 -737.253507 0.0132 BFGS: 39 21:50:58 -737.253622 0.0154 BFGS: 40 21:50:58 -737.252342 0.0122 BFGS: 41 21:50:59 -737.252419 0.0125 BFGS: 42 21:50:59 -737.252474 0.0113 BFGS: 43 21:51:00 -737.252866 0.0126 BFGS: 44 21:51:00 -737.253032 0.0153 BFGS: 45 21:51:01 -737.253157 0.0202 BFGS: 46 21:51:01 -737.253382 0.0233 BFGS: 47 21:51:02 -737.253583 0.0216 BFGS: 48 21:51:02 -737.253676 0.0165 BFGS: 49 21:51:03 -737.253901 0.0177 BFGS: 50 21:51:03 -737.254083 0.0154 BFGS: 51 21:51:04 -737.254680 0.0175 BFGS: 52 21:51:04 -737.255278 0.0238 BFGS: 53 21:51:04 -737.255524 0.0246 BFGS: 54 21:51:04 -737.255741 0.0177 BFGS: 55 21:51:05 -737.255944 0.0098 BFGS: 56 21:51:05 -737.255996 0.0079 BFGS: 57 21:51:05 -737.256027 0.0080 BFGS: 58 21:51:06 -737.256074 0.0075 BFGS: 59 21:51:06 -737.256188 0.0087 BFGS: 60 21:51:07 -737.256236 0.0079 BFGS: 61 21:51:07 -737.256280 0.0065 BFGS: 62 21:51:07 -737.256303 0.0069 BFGS: 63 21:51:08 -737.256326 0.0081 BFGS: 64 21:51:09 -737.256360 0.0088 BFGS: 65 21:51:09 -737.256393 0.0090 BFGS: 66 21:51:09 -737.256447 0.0087 BFGS: 67 21:51:10 -737.256473 0.0072 BFGS: 68 21:51:10 -737.256491 0.0057 BFGS: 69 21:51:10 -737.256505 0.0058 BFGS: 70 21:51:10 -737.256534 0.0052 BFGS: 71 21:51:10 -737.256551 0.0079 BFGS: 72 21:51:11 -737.256561 0.0097 BFGS: 73 21:51:11 -737.256596 0.0076 BFGS: 74 21:51:11 -737.258017 0.0074 BFGS: 75 21:51:12 -737.258051 0.0080 BFGS: 76 21:51:12 -737.258068 0.0078 BFGS: 77 21:51:13 -737.258103 0.0076 BFGS: 78 21:51:13 -737.258144 0.0059 BFGS: 79 21:51:13 -737.259544 0.0038 BFGS: 80 21:51:13 -737.259545 0.0037 BFGS: 81 21:51:14 -737.259558 0.0036 BFGS: 82 21:51:14 -737.259558 0.0036 BFGS: 83 21:51:14 -737.259559 0.0036 BFGS: 84 21:51:15 -737.259573 0.0035 BFGS: 85 21:51:15 -737.259566 0.0036 BFGS: 86 21:51:15 -737.259580 0.0034 BFGS: 87 21:51:16 -737.259583 0.0037 BFGS: 88 21:51:16 -737.259597 0.0041 BFGS: 89 21:51:16 -737.259598 0.0038 BFGS: 90 21:51:16 -737.259610 0.0031 BFGS: 91 21:51:16 -737.259623 0.0033 BFGS: 92 21:51:17 -737.259630 0.0029 BFGS: 93 21:51:17 -737.259274 0.0022 BFGS: 94 21:51:18 -737.259279 0.0021 BFGS: 95 21:51:18 -737.259276 0.0022 BFGS: 96 21:51:18 -737.259277 0.0022 BFGS: 97 21:51:19 -737.259291 0.0028 BFGS: 98 21:51:19 -737.259297 0.0036 BFGS: 99 21:51:20 -737.259304 0.0042 BFGS: 100 21:51:20 -737.259326 0.0051 BFGS: 101 21:51:21 -737.259345 0.0053 BFGS: 102 21:51:22 -737.259355 0.0041 BFGS: 103 21:51:22 -737.259223 0.0024 BFGS: 104 21:51:23 -737.259349 0.0017 BFGS: 105 21:51:23 -737.259347 0.0011 BFGS: 106 21:51:24 -737.259357 0.0009 BFGS: 107 21:51:24 -737.259221 0.0006 BFGS: 108 21:51:24 -737.259359 0.0004 BFGS: 109 21:51:25 -737.259361 0.0003 BFGS: 110 21:51:25 -737.259353 0.0003 BFGS: 111 21:51:25 -737.259354 0.0003 BFGS: 112 21:51:26 -737.259355 0.0003 BFGS: 113 21:51:26 -737.259351 0.0003 BFGS: 114 21:51:26 -737.259355 0.0005 BFGS: 115 21:51:27 -737.259357 0.0007 BFGS: 116 21:51:27 -737.259357 0.0006 BFGS: 117 21:51:27 -737.259342 0.0003 BFGS: 118 21:51:28 -737.259350 0.0001 BFGS: 119 21:51:28 -737.259354 0.0000 BFGS: 120 21:51:29 -737.259348 0.0000 BFGS: 121 21:51:29 -737.259349 0.0000 BFGS: 122 21:51:29 -737.259349 0.0000 BFGS: 123 21:51:29 -737.259351 0.0000 BFGS: 124 21:51:30 -737.259346 0.0000 BFGS: 125 21:51:30 -737.259355 0.0000 BFGS: 126 21:51:31 -737.259354 0.0000 BFGS: 127 21:51:32 -737.259353 0.0000 BFGS: 128 21:51:32 -737.259353 0.0000 BFGS: 129 21:51:32 -737.259356 0.0000 BFGS: 130 21:51:33 -737.259353 0.0000 BFGS: 131 21:51:33 -737.259358 0.0000 BFGS: 132 21:51:34 -737.259360 0.0000 BFGS: 133 21:51:34 -737.259360 0.0000 BFGS: 134 21:51:34 -737.259358 0.0000 BFGS: 135 21:51:34 -737.259354 0.0000 BFGS: 136 21:51:35 -737.259351 0.0000 BFGS: 137 21:51:35 -737.259351 0.0000 BFGS: 138 21:51:35 -737.259351 0.0000 BFGS: 139 21:51:35 -737.259352 0.0000 BFGS: 140 21:51:35 -737.259357 0.0000 BFGS: 141 21:51:36 -737.259351 0.0000 BFGS: 142 21:51:36 -737.259347 0.0000 BFGS: 143 21:51:37 -737.259351 0.0000 BFGS: 144 21:51:37 -737.259351 0.0000 BFGS: 145 21:51:38 -737.259352 0.0000 BFGS: 146 21:51:39 -737.259356 0.0000 BFGS: 147 21:51:39 -737.259352 0.0000 BFGS: 148 21:51:39 -737.259351 0.0000 BFGS: 149 21:51:40 -737.259352 0.0000 BFGS: 150 21:51:41 -737.259353 0.0000 BFGS: 151 21:51:41 -737.259352 0.0000 BFGS: 152 21:51:42 -737.259353 0.0000 BFGS: 153 21:51:42 -737.259353 0.0000 BFGS: 154 21:51:42 -737.259353 0.0000 BFGS: 155 21:51:42 -737.259352 0.0000 BFGS: 156 21:51:43 -737.259353 0.0000 BFGS: 157 21:51:43 -737.259219 0.0001 BFGS: 158 21:51:44 -737.259346 0.0000 BFGS: 159 21:51:45 -737.259355 0.0000 BFGS: 160 21:51:45 -737.259221 0.0001 BFGS: 161 21:51:45 -737.259342 0.0000 BFGS: 162 21:51:46 -737.259352 0.0000 BFGS: 163 21:51:46 -737.259352 0.0000 BFGS: 164 21:51:46 -737.259349 0.0000 BFGS: 165 21:51:46 -737.259353 0.0000 BFGS: 166 21:51:46 -737.259350 0.0000 BFGS: 167 21:51:47 -737.259351 0.0000 BFGS: 168 21:51:47 -737.259354 0.0000 BFGS: 169 21:51:47 -737.259353 0.0000 BFGS: 170 21:51:47 -737.259350 0.0000 BFGS: 171 21:51:48 -737.259354 0.0000 BFGS: 172 21:51:48 -737.259350 0.0000 BFGS: 173 21:51:48 -737.259352 0.0000 BFGS: 174 21:51:49 -737.259352 0.0000 BFGS: 175 21:51:49 -737.259218 0.0001 BFGS: 176 21:51:49 -737.259353 0.0000 BFGS: 177 21:51:49 -737.259351 0.0000 BFGS: 178 21:51:50 -737.259353 0.0000 BFGS: 179 21:51:50 -737.259350 0.0000 BFGS: 180 21:51:50 -737.259352 0.0000 BFGS: 181 21:51:50 -737.259351 0.0000 BFGS: 182 21:51:51 -737.259352 0.0000 BFGS: 183 21:51:51 -737.259353 0.0000 BFGS: 184 21:51:51 -737.259349 0.0000 BFGS: 185 21:51:51 -737.259354 0.0000 BFGS: 186 21:51:52 -737.259351 0.0000 BFGS: 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-737.259352 0.0000 BFGS: 214 21:52:01 -737.259218 0.0001 BFGS: 215 21:52:01 -737.259352 0.0000 BFGS: 216 21:52:02 -737.259353 0.0000 BFGS: 217 21:52:02 -737.259350 0.0000 BFGS: 218 21:52:03 -737.259353 0.0000 BFGS: 219 21:52:03 -737.259351 0.0000 BFGS: 220 21:52:04 -737.259350 0.0000 BFGS: 221 21:52:04 -737.259353 0.0000 BFGS: 222 21:52:04 -737.259350 0.0000 BFGS: 223 21:52:05 -737.259353 0.0000 BFGS: 224 21:52:05 -737.259350 0.0000 BFGS: 225 21:52:06 -737.259353 0.0000 BFGS: 226 21:52:06 -737.259351 0.0000 BFGS: 227 21:52:06 -737.259353 0.0000 BFGS: 228 21:52:07 -737.259350 0.0000 BFGS: 229 21:52:07 -737.259353 0.0000 BFGS: 230 21:52:07 -737.259354 0.0000 BFGS: 231 21:52:08 -737.259349 0.0000 BFGS: 232 21:52:08 -737.259354 0.0000 BFGS: 233 21:52:08 -737.259353 0.0000 BFGS: 234 21:52:08 -737.259351 0.0000 BFGS: 235 21:52:08 -737.259353 0.0000 BFGS: 236 21:52:09 -737.259350 0.0000 BFGS: 237 21:52:09 -737.259222 0.0001 BFGS: 238 21:52:09 -737.259351 0.0000 BFGS: 239 21:52:10 -737.259352 0.0000 BFGS: 240 21:52:10 -737.259352 0.0000 BFGS: 241 21:52:10 -737.259351 0.0000 BFGS: 242 21:52:10 -737.259353 0.0000 BFGS: 243 21:52:11 -737.259351 0.0000 BFGS: 244 21:52:11 -737.259352 0.0000 BFGS: 245 21:52:11 -737.259350 0.0000 BFGS: 246 21:52:11 -737.259354 0.0000 BFGS: 247 21:52:12 -737.259353 0.0000 BFGS: 248 21:52:12 -737.259350 0.0000 BFGS: 249 21:52:12 -737.259353 0.0000 BFGS: 250 21:52:12 -737.259350 0.0000 BFGS: 251 21:52:12 -737.259353 0.0000 BFGS: 252 21:52:13 -737.259352 0.0000 BFGS: 253 21:52:13 -737.259350 0.0000 BFGS: 254 21:52:13 -737.259350 0.0000 BFGS: 255 21:52:13 -737.259353 0.0000 BFGS: 256 21:52:14 -737.259350 0.0000 BFGS: 257 21:52:14 -737.259353 0.0000 BFGS: 258 21:52:14 -737.259222 0.0001 BFGS: 259 21:52:14 -737.259353 0.0000 BFGS: 260 21:52:14 -737.259350 0.0000 BFGS: 261 21:52:14 -737.259221 0.0001 BFGS: 262 21:52:14 -737.259350 0.0000 BFGS: 263 21:52:15 -737.259353 0.0000 BFGS: 264 21:52:16 -737.259350 0.0000 BFGS: 265 21:52:16 -737.259354 0.0000 BFGS: 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-737.259355 0.0000 BFGS: 293 21:52:26 -737.259355 0.0000 BFGS: 294 21:52:26 -737.259353 0.0000 BFGS: 295 21:52:26 -737.259355 0.0000 BFGS: 296 21:52:26 -737.259355 0.0000 BFGS: 297 21:52:27 -737.259355 0.0000 BFGS: 298 21:52:28 -737.259221 0.0001 BFGS: 299 21:52:28 -737.259355 0.0000 BFGS: 300 21:52:28 -737.259354 0.0000 BFGS: 301 21:52:29 -737.259355 0.0000 BFGS: 302 21:52:30 -737.259222 0.0001 BFGS: 303 21:52:30 -737.259355 0.0000 BFGS: 304 21:52:30 -737.259352 0.0000 BFGS: 305 21:52:31 -737.259356 0.0000 BFGS: 306 21:52:32 -737.259354 0.0000 BFGS: 307 21:52:32 -737.259355 0.0000 BFGS: 308 21:52:32 -737.259354 0.0000 BFGS: 309 21:52:33 -737.259355 0.0000 BFGS: 310 21:52:33 -737.259352 0.0000 BFGS: 311 21:52:33 -737.259355 0.0000 BFGS: 312 21:52:34 -737.259355 0.0000 BFGS: 313 21:52:34 -737.259354 0.0000 BFGS: 314 21:52:34 -737.259355 0.0000 BFGS: 315 21:52:36 -737.259354 0.0000 BFGS: 316 21:52:36 -737.259354 0.0000 BFGS: 317 21:52:36 -737.259355 0.0000 BFGS: 318 21:52:36 -737.259352 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0.0000 BFGS: 9954 22:31:08 -737.259357 0.0000 BFGS: 9955 22:31:08 -737.259356 0.0000 BFGS: 9956 22:31:08 -737.259354 0.0000 BFGS: 9957 22:31:09 -737.259356 0.0000 BFGS: 9958 22:31:09 -737.259356 0.0000 BFGS: 9959 22:31:09 -737.259356 0.0000 BFGS: 9960 22:31:09 -737.259355 0.0000 BFGS: 9961 22:31:10 -737.259357 0.0000 BFGS: 9962 22:31:10 -737.259355 0.0000 BFGS: 9963 22:31:10 -737.259356 0.0000 BFGS: 9964 22:31:11 -737.259356 0.0000 BFGS: 9965 22:31:11 -737.259356 0.0000 BFGS: 9966 22:31:12 -737.259355 0.0000 BFGS: 9967 22:31:12 -737.259356 0.0000 BFGS: 9968 22:31:13 -737.259357 0.0000 BFGS: 9969 22:31:13 -737.259356 0.0000 BFGS: 9970 22:31:13 -737.259354 0.0000 BFGS: 9971 22:31:13 -737.259226 0.0001 BFGS: 9972 22:31:14 -737.259354 0.0000 BFGS: 9973 22:31:14 -737.259355 0.0000 BFGS: 9974 22:31:15 -737.259354 0.0000 BFGS: 9975 22:31:15 -737.259356 0.0000 BFGS: 9976 22:31:15 -737.259357 0.0000 BFGS: 9977 22:31:15 -737.259356 0.0000 BFGS: 9978 22:31:15 -737.259354 0.0000 BFGS: 9979 22:31:16 -737.259356 0.0000 BFGS: 9980 22:31:16 -737.259357 0.0000 BFGS: 9981 22:31:16 -737.259356 0.0000 BFGS: 9982 22:31:16 -737.259355 0.0000 BFGS: 9983 22:31:17 -737.259357 0.0000 BFGS: 9984 22:31:17 -737.259356 0.0000 BFGS: 9985 22:31:17 -737.259355 0.0000 BFGS: 9986 22:31:18 -737.259357 0.0000 BFGS: 9987 22:31:18 -737.259356 0.0000 BFGS: 9988 22:31:18 -737.259355 0.0000 BFGS: 9989 22:31:18 -737.259356 0.0000 BFGS: 9990 22:31:19 -737.259357 0.0000 BFGS: 9991 22:31:19 -737.259356 0.0000 BFGS: 9992 22:31:19 -737.259355 0.0000 BFGS: 9993 22:31:20 -737.259357 0.0000 BFGS: 9994 22:31:21 -737.259355 0.0000 BFGS: 9995 22:31:21 -737.259356 0.0000 BFGS: 9996 22:31:21 -737.259356 0.0000 BFGS: 9997 22:31:22 -737.259356 0.0000 BFGS: 9998 22:31:22 -737.259355 0.0000 BFGS: 9999 22:31:22 -737.259356 0.0000 BFGS: 10000 22:31:23 -737.259357 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 8.183824808726899e-07 eV/Angstrom Maximum stress component: 1.9579796055247362e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0. 0. 0. ] [1. 0. 0.5 ] [1. 0.30233323 0.25 ] [1. 0.69766677 0.75 ] [0.07125998 0.28320822 0.97525702] [0.92874002 0.28320822 0.52474298] [0.92874002 0.71679178 0.02474298] [0.07125998 0.71679178 0.47525702] [0.71439415 0.20451825 0.95143452] [0.28560585 0.20451825 0.54856548] [0.28560585 0.79548175 0.04856548] [0.71439415 0.79548175 0.45143452] [0.00954503 0.2212421 0.10541061] [0.99045497 0.2212421 0.39458939] [0.99045497 0.7787579 0.89458939] [0.00954503 0.7787579 0.60541061] [0.68151658 0.48575542 0.97847891] [0.31848342 0.48575542 0.52152109] [0.31848342 0.51424458 0.02152109] [0.68151658 0.51424458 0.47847891] [0.64135633 0.68612975 0.07506675] [0.35864367 0.68612975 0.42493325] [0.35864367 0.31387025 0.92493325] [0.64135633 0.31387025 0.57506675] [0.95184865 0.50148201 0.13276625] [0.04815135 0.50148201 0.36723375] [0.04815135 0.49851799 0.86723375] [0.95184865 0.49851799 0.63276625] [0.6962196 0.38521928 0.27999636] [0.3037804 0.38521928 0.22000364] [0.3037804 0.61478072 0.72000364] [0.6962196 0.61478072 0.77999636] [0.48592022 0.59978224 0.17494498] [0.51407978 0.59978224 0.32505502] [0.51407978 0.40021776 0.82505502] [0.48592022 0.40021776 0.67494498] [0.5 0.49078403 0.25 ] [0.5 0.50921597 0.75 ] [0.94961022 0.17312959 0.00900432] [0.05038978 0.17312959 0.49099568] [0.05038978 0.82687041 0.99099568] [0.94961022 0.82687041 0.50900432] [0.80488139 0.60257552 0.05375181] [0.19511861 0.60257552 0.44624819] [0.19511861 0.39742448 0.94624819] [0.80488139 0.39742448 0.55375181] [0.93165864 0.34762202 0.32138604] [0.06834136 0.34762202 0.17861396] [0.06834136 0.65237798 0.67861396] [0.93165864 0.65237798 0.82138604] [0.43701532 0.65457828 0.0818953 ] [0.56298468 0.65457828 0.4181047 ] [0.56298468 0.34542172 0.9181047 ] [0.43701532 0.34542172 0.5818953 ]] cellpar = Cell([[7.525500408780129, -6.221228490850351e-19, -0.02179718023128394], [-7.380214786074333e-19, 8.872225838027735, 1.213158070281948e-18], [-7.91002179899243, 2.8280503911394244e-18, 16.02676300601764]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.99178417e-22 -2.39471160e-07 5.44222082e-25] [ 1.99178417e-22 2.39471160e-07 -5.44222082e-25] [-6.65315408e-08 -3.83589854e-07 -2.10051523e-09] [ 6.65315408e-08 -3.83589854e-07 2.10051523e-09] [ 6.65315408e-08 3.83589854e-07 2.10051523e-09] [-6.65315408e-08 3.83589854e-07 -2.10051523e-09] [-1.98994082e-08 -3.28606036e-07 4.59407364e-09] [ 1.98994082e-08 -3.28606036e-07 -4.59407364e-09] [ 1.98994082e-08 3.28606036e-07 -4.59407364e-09] [-1.98994082e-08 3.28606036e-07 4.59407364e-09] [ 8.64926100e-09 -2.61425732e-07 -1.13173912e-07] [-8.64926100e-09 -2.61425732e-07 1.13173912e-07] [-8.64926100e-09 2.61425732e-07 1.13173912e-07] [ 8.64926100e-09 2.61425732e-07 -1.13173912e-07] [ 4.56477218e-08 7.48218830e-08 -1.45901274e-07] [-4.56477218e-08 7.48218830e-08 1.45901274e-07] [-4.56477218e-08 -7.48218830e-08 1.45901274e-07] [ 4.56477218e-08 -7.48218830e-08 -1.45901274e-07] [-5.56579567e-08 4.31097539e-07 1.41521224e-07] [ 5.56579567e-08 4.31097539e-07 -1.41521224e-07] [ 5.56579567e-08 -4.31097539e-07 -1.41521224e-07] [-5.56579567e-08 -4.31097539e-07 1.41521224e-07] [ 8.29715109e-09 -2.70680843e-08 -2.19538375e-08] [-8.29715109e-09 -2.70680843e-08 2.19538375e-08] [-8.29715109e-09 2.70680843e-08 2.19538375e-08] [ 8.29715109e-09 2.70680843e-08 -2.19538375e-08] [-1.29095854e-08 -3.45827161e-07 -5.99208863e-08] [ 1.29095854e-08 -3.45827161e-07 5.99208863e-08] [ 1.29095854e-08 3.45827161e-07 5.99208863e-08] [-1.29095854e-08 3.45827161e-07 -5.99208863e-08] [ 1.11712460e-07 2.02940104e-07 8.88453681e-08] [-1.11712460e-07 2.02940104e-07 -8.88453681e-08] [-1.11712460e-07 -2.02940104e-07 -8.88453681e-08] [ 1.11712460e-07 -2.02940104e-07 8.88453681e-08] [-2.09362306e-22 -1.71039002e-07 4.24201497e-22] [ 2.09362306e-22 1.71039002e-07 -4.24201497e-22] [ 1.24927347e-07 8.18382481e-07 2.49763899e-08] [-1.24927347e-07 8.18382481e-07 -2.49763899e-08] [-1.24927347e-07 -8.18382481e-07 -2.49763899e-08] [ 1.24927347e-07 -8.18382481e-07 2.49763899e-08] [-1.54906296e-08 -3.59322024e-07 -2.24168016e-07] [ 1.54906296e-08 -3.59322024e-07 2.24168016e-07] [ 1.54906296e-08 3.59322024e-07 2.24168016e-07] [-1.54906296e-08 3.59322024e-07 -2.24168016e-07] [-2.34046234e-07 4.12384555e-07 1.04750870e-07] [ 2.34046234e-07 4.12384555e-07 -1.04750870e-07] [ 2.34046234e-07 -4.12384555e-07 -1.04750870e-07] [-2.34046234e-07 -4.12384555e-07 1.04750870e-07] [ 2.44120505e-07 -5.77848105e-07 1.65466556e-07] [-2.44120505e-07 -5.77848105e-07 -1.65466556e-07] [-2.44120505e-07 5.77848105e-07 -1.65466556e-07] [ 2.44120505e-07 5.77848105e-07 1.65466556e-07]] stress = [ 1.95797961e-08 -6.98420703e-10 1.07297746e-09 -2.35475645e-28 -2.34892709e-09 1.80782185e-27] energy per atom = -13.652951055224115 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0