element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC72_8_4a10b_6b Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.4908', '1.4535879', '0.85881916', '74.5131', '0.24616373', '0.28247793', '0.76543584', '0.69548932', '0.12025346', '0.74263471', '0.87659597', '0.28371303', '0.56039698', '0.62039546', '0.28702385', '0.18159256', '0.11548908', '0.51253531', '0.44394395', '0.62094608', '0.71536991', '0.65735817', '0.66553901', '0.8008207', '0.3120094', '0.16693981', '0.23371115', '0.68927164', '0.16138536', '0.77730289', '0.49671207', '0.77487926', '0.99715436', '0.74402029', '0.24996152', '0.0074115074', '0.82343831', '0.12956118', '0.48985132', '0.34851968', '0.66080169', '0.19405024', '0.35060109', '0.75463974', '0.10727636', '0.80605312', '0.102853', '0.66941363', '0.40261412', '0.60267515', '0.314305', '0.64676481', '0.7570245', '0.89628234', '0.19956881', '0.10065051', '0.32910572', '0.1007455', '0.10064773', '0.69174323'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.75383627 0. 0.71752207] [0.23456416 0. 0.30451068] [0.87974654 0. 0.25736529] [0.12340403 0. 0.71628697] [0.43960302 0.62039546 0.71297615] [0.81840744 0.11548908 0.48746469] [0.55605605 0.62094608 0.28463009] [0.34264183 0.66553901 0.1991793 ] [0.6879906 0.16693981 0.76628885] [0.31072836 0.16138536 0.22269711] [0.50328793 0.77487926 0.00284564] [0.25597971 0.24996152 0.99258849] [0.17656169 0.12956118 0.51014868] [0.65148032 0.66080169 0.80594976] [0.64939891 0.75463974 0.89272364] [0.19394688 0.102853 0.33058637] [0.59738588 0.60267515 0.685695 ] [0.35323519 0.7570245 0.10371766] [0.80043119 0.10065051 0.67089428] [0.8992545 0.10064773 0.30825677]] spacegroup = 8 cell = [[10.4908, 0, 0], [0, 15.2493, 0], [2.405752492906, 0, 8.6825715679674]] ========================================= Step Time Energy fmax BFGS: 0 16:16:37 -468.239532 2.265695 BFGS: 1 16:16:38 -468.228059 2.280962 BFGS: 2 16:16:39 -468.438315 1.228889 BFGS: 3 16:16:39 -468.574489 2.529921 BFGS: 4 16:16:39 -468.637977 0.991179 BFGS: 5 16:16:39 -468.663350 0.735299 BFGS: 6 16:16:40 -468.696558 0.420292 BFGS: 7 16:16:40 -468.713170 0.340355 BFGS: 8 16:16:40 -468.720674 0.187232 BFGS: 9 16:16:40 -468.748048 0.215407 BFGS: 10 16:16:40 -468.767309 0.304003 BFGS: 11 16:16:40 -468.789304 0.283958 BFGS: 12 16:16:40 -468.815023 0.259266 BFGS: 13 16:16:41 -468.844008 0.297079 BFGS: 14 16:16:42 -468.874961 0.314032 BFGS: 15 16:16:43 -468.907312 0.308077 BFGS: 16 16:16:44 -468.935614 0.318009 BFGS: 17 16:16:44 -468.965485 0.329564 BFGS: 18 16:16:45 -468.993418 0.325960 BFGS: 19 16:16:45 -469.020570 0.347878 BFGS: 20 16:16:46 -469.046079 0.371776 BFGS: 21 16:16:46 -469.072244 0.409907 BFGS: 22 16:16:47 -469.097832 0.438329 BFGS: 23 16:16:47 -469.123096 0.397245 BFGS: 24 16:16:48 -469.145667 0.319828 BFGS: 25 16:16:48 -469.174836 0.315800 BFGS: 26 16:16:49 -469.209061 0.310587 BFGS: 27 16:16:49 -469.241959 0.318464 BFGS: 28 16:16:49 -469.274540 0.306224 BFGS: 29 16:16:50 -469.307698 0.295821 BFGS: 30 16:16:50 -469.339203 0.285533 BFGS: 31 16:16:51 -469.369997 0.309401 BFGS: 32 16:16:52 -469.400765 0.318304 BFGS: 33 16:16:52 -469.434051 0.278230 BFGS: 34 16:16:52 -469.466948 0.291169 BFGS: 35 16:16:53 -469.502901 0.298527 BFGS: 36 16:16:54 -469.533852 0.309381 BFGS: 37 16:16:54 -469.568948 0.331050 BFGS: 38 16:16:54 -469.595802 0.345239 BFGS: 39 16:16:54 -469.625758 0.365367 BFGS: 40 16:16:54 -469.652352 0.381360 BFGS: 41 16:16:55 -469.678231 0.395453 BFGS: 42 16:16:55 -469.704424 0.408506 BFGS: 43 16:16:55 -469.728708 0.417197 BFGS: 44 16:16:55 -469.753559 0.422620 BFGS: 45 16:16:55 -469.778163 0.425494 BFGS: 46 16:16:55 -469.800989 0.426552 BFGS: 47 16:16:55 -469.824036 0.423914 BFGS: 48 16:16:55 -469.845310 0.420831 BFGS: 49 16:16:55 -469.866219 0.419328 BFGS: 50 16:16:55 -469.887928 0.474659 BFGS: 51 16:16:55 -469.910111 0.479910 BFGS: 52 16:16:55 -469.931811 0.431481 BFGS: 53 16:16:55 -469.952834 0.429752 BFGS: 54 16:16:56 -469.971431 0.422614 BFGS: 55 16:16:56 -469.991415 0.464087 BFGS: 56 16:16:56 -470.013276 0.425704 BFGS: 57 16:16:56 -470.032250 0.324286 BFGS: 58 16:16:56 -470.052041 0.394905 BFGS: 59 16:16:56 -470.069304 0.249282 BFGS: 60 16:16:56 -470.086175 0.251722 BFGS: 61 16:16:56 -470.102331 0.246550 BFGS: 62 16:16:56 -470.118702 0.225550 BFGS: 63 16:16:57 -470.133804 0.194231 BFGS: 64 16:16:57 -470.146332 0.169028 BFGS: 65 16:16:57 -470.159662 0.173907 BFGS: 66 16:16:58 -470.170501 0.185849 BFGS: 67 16:16:59 -470.182105 0.197997 BFGS: 68 16:16:59 -470.193108 0.206263 BFGS: 69 16:17:00 -470.204449 0.211499 BFGS: 70 16:17:01 -470.215335 0.224415 BFGS: 71 16:17:02 -470.226737 0.233347 BFGS: 72 16:17:03 -470.237922 0.238575 BFGS: 73 16:17:04 -470.248613 0.244215 BFGS: 74 16:17:05 -470.258754 0.448458 BFGS: 75 16:17:06 -470.272694 0.612562 BFGS: 76 16:17:06 -470.293257 0.251525 BFGS: 77 16:17:08 -470.310108 0.189298 BFGS: 78 16:17:08 -470.327929 0.208724 BFGS: 79 16:17:09 -470.336592 0.155972 BFGS: 80 16:17:10 -470.347560 0.120120 BFGS: 81 16:17:11 -470.351594 0.113271 BFGS: 82 16:17:12 -470.355330 0.089304 BFGS: 83 16:17:13 -470.359346 0.135062 BFGS: 84 16:17:14 -470.364246 0.171558 BFGS: 85 16:17:15 -470.368424 0.105964 BFGS: 86 16:17:16 -470.371213 0.088096 BFGS: 87 16:17:17 -470.373369 0.092644 BFGS: 88 16:17:17 -470.375515 0.086841 BFGS: 89 16:17:18 -470.377785 0.131303 BFGS: 90 16:17:19 -470.379719 0.089761 BFGS: 91 16:17:19 -470.381011 0.057689 BFGS: 92 16:17:19 -470.381976 0.069696 BFGS: 93 16:17:20 -470.384222 0.098340 BFGS: 94 16:17:20 -470.385763 0.143981 BFGS: 95 16:17:20 -470.388546 0.086452 BFGS: 96 16:17:21 -470.390180 0.056595 BFGS: 97 16:17:21 -470.392937 0.056729 BFGS: 98 16:17:22 -470.394826 0.088442 BFGS: 99 16:17:22 -470.396637 0.073441 BFGS: 100 16:17:23 -470.398247 0.062939 BFGS: 101 16:17:23 -470.399813 0.088120 BFGS: 102 16:17:24 -470.402051 0.072068 BFGS: 103 16:17:24 -470.407256 0.069835 BFGS: 104 16:17:25 -470.410897 0.070888 BFGS: 105 16:17:26 -470.414659 0.070910 BFGS: 106 16:17:26 -470.417934 0.070697 BFGS: 107 16:17:27 -470.420990 0.070976 BFGS: 108 16:17:28 -470.423862 0.072719 BFGS: 109 16:17:28 -470.426527 0.076116 BFGS: 110 16:17:29 -470.428930 0.076146 BFGS: 111 16:17:30 -470.430520 0.081885 BFGS: 112 16:17:31 -470.432866 0.081769 BFGS: 113 16:17:31 -470.436748 0.095517 BFGS: 114 16:17:32 -470.440188 0.088245 BFGS: 115 16:17:33 -470.443385 0.073875 BFGS: 116 16:17:33 -470.446133 0.069602 BFGS: 117 16:17:34 -470.448404 0.064349 BFGS: 118 16:17:34 -470.450285 0.063547 BFGS: 119 16:17:35 -470.451944 0.070804 BFGS: 120 16:17:35 -470.453397 0.069520 BFGS: 121 16:17:36 -470.454611 0.057889 BFGS: 122 16:17:36 -470.456009 0.079811 BFGS: 123 16:17:37 -470.456723 0.073527 BFGS: 124 16:17:37 -470.457766 0.063260 BFGS: 125 16:17:38 -470.459447 0.050497 BFGS: 126 16:17:38 -470.460702 0.046691 BFGS: 127 16:17:39 -470.461864 0.038313 BFGS: 128 16:17:40 -470.462833 0.038387 BFGS: 129 16:17:40 -470.463650 0.032446 BFGS: 130 16:17:41 -470.464148 0.033689 BFGS: 131 16:17:42 -470.464489 0.030352 BFGS: 132 16:17:43 -470.464855 0.029401 BFGS: 133 16:17:44 -470.465406 0.033797 BFGS: 134 16:17:44 -470.466201 0.036539 BFGS: 135 16:17:45 -470.467182 0.033199 BFGS: 136 16:17:46 -470.468128 0.028755 BFGS: 137 16:17:46 -470.468842 0.032737 BFGS: 138 16:17:47 -470.469371 0.034033 BFGS: 139 16:17:47 -470.470721 0.041372 BFGS: 140 16:17:48 -470.470341 0.037514 BFGS: 141 16:17:49 -470.470782 0.030618 BFGS: 142 16:17:50 -470.471298 0.023802 BFGS: 143 16:17:50 -470.471732 0.018017 BFGS: 144 16:17:51 -470.472106 0.016992 BFGS: 145 16:17:51 -470.472369 0.019301 BFGS: 146 16:17:52 -470.472496 0.016128 BFGS: 147 16:17:52 -470.472528 0.018491 BFGS: 148 16:17:53 -470.472556 0.018808 BFGS: 149 16:17:53 -470.472626 0.017273 BFGS: 150 16:17:54 -470.472764 0.021655 BFGS: 151 16:17:54 -470.472936 0.017079 BFGS: 152 16:17:55 -470.473098 0.012801 BFGS: 153 16:17:56 -470.473207 0.009866 BFGS: 154 16:17:56 -470.473240 0.009657 BFGS: 155 16:17:57 -470.473215 0.009800 BFGS: 156 16:17:58 -470.473171 0.008763 BFGS: 157 16:17:58 -470.473133 0.009212 BFGS: 158 16:17:59 -470.473115 0.008946 BFGS: 159 16:17:59 -470.473127 0.009804 BFGS: 160 16:18:00 -470.473168 0.016234 BFGS: 161 16:18:01 -470.473225 0.018377 BFGS: 162 16:18:01 -470.473338 0.071889 BFGS: 163 16:18:02 -470.471800 0.126483 BFGS: 164 16:18:03 -470.473570 0.066138 BFGS: 165 16:18:03 -470.473666 0.065757 BFGS: 166 16:18:04 -470.474161 0.066397 BFGS: 167 16:18:05 -470.474390 0.064971 BFGS: 168 16:18:05 -470.474771 0.063657 BFGS: 169 16:18:06 -470.475139 0.057227 BFGS: 170 16:18:06 -470.475624 0.045517 BFGS: 171 16:18:07 -470.476037 0.037759 BFGS: 172 16:18:08 -470.476331 0.037382 BFGS: 173 16:18:08 -470.476484 0.038420 BFGS: 174 16:18:09 -470.476564 0.037184 BFGS: 175 16:18:09 -470.476620 0.034613 BFGS: 176 16:18:10 -470.476683 0.033619 BFGS: 177 16:18:10 -470.476749 0.030889 BFGS: 178 16:18:11 -470.476816 0.027336 BFGS: 179 16:18:12 -470.476874 0.023619 BFGS: 180 16:18:12 -470.476915 0.020514 BFGS: 181 16:18:13 -470.476944 0.018033 BFGS: 182 16:18:13 -470.476976 0.018969 BFGS: 183 16:18:14 -470.477032 0.020142 BFGS: 184 16:18:14 -470.477119 0.016630 BFGS: 185 16:18:15 -470.477210 0.010738 BFGS: 186 16:18:15 -470.477276 0.006696 BFGS: 187 16:18:16 -470.477318 0.006469 BFGS: 188 16:18:16 -470.477342 0.006243 BFGS: 189 16:18:16 -470.477349 0.005103 BFGS: 190 16:18:17 -470.477347 0.005420 BFGS: 191 16:18:17 -470.477345 0.005812 BFGS: 192 16:18:18 -470.477349 0.005920 BFGS: 193 16:18:18 -470.477360 0.005459 BFGS: 194 16:18:18 -470.477374 0.004464 BFGS: 195 16:18:19 -470.477385 0.003178 BFGS: 196 16:18:19 -470.477388 0.003003 BFGS: 197 16:18:20 -470.477382 0.003062 BFGS: 198 16:18:20 -470.477375 0.003141 BFGS: 199 16:18:20 -470.477367 0.003238 BFGS: 200 16:18:21 -470.477358 0.003389 BFGS: 201 16:18:21 -470.477351 0.004366 BFGS: 202 16:18:21 -470.477351 0.004716 BFGS: 203 16:18:22 -470.477362 0.004757 BFGS: 204 16:18:22 -470.477385 0.005412 BFGS: 205 16:18:22 -470.477415 0.007199 BFGS: 206 16:18:23 -470.477446 0.006186 BFGS: 207 16:18:23 -470.477464 0.005530 BFGS: 208 16:18:23 -470.477466 0.005486 BFGS: 209 16:18:24 -470.477461 0.005888 BFGS: 210 16:18:25 -470.477455 0.006095 BFGS: 211 16:18:25 -470.477453 0.005809 BFGS: 212 16:18:26 -470.477455 0.006120 BFGS: 213 16:18:26 -470.477457 0.006206 BFGS: 214 16:18:27 -470.477456 0.006071 BFGS: 215 16:18:28 -470.477448 0.005716 BFGS: 216 16:18:28 -470.477436 0.005271 BFGS: 217 16:18:29 -470.477428 0.005051 BFGS: 218 16:18:30 -470.477429 0.005088 BFGS: 219 16:18:30 -470.477435 0.005263 BFGS: 220 16:18:31 -470.477443 0.005487 BFGS: 221 16:18:32 -470.477449 0.005672 BFGS: 222 16:18:32 -470.477453 0.005769 BFGS: 223 16:18:33 -470.477454 0.005773 BFGS: 224 16:18:33 -470.477451 0.005671 BFGS: 225 16:18:34 -470.477447 0.005546 BFGS: 226 16:18:34 -470.477444 0.005466 BFGS: 227 16:18:35 -470.477444 0.005427 BFGS: 228 16:18:35 -470.477446 0.005420 BFGS: 229 16:18:36 -470.477450 0.005452 BFGS: 230 16:18:36 -470.477453 0.005489 BFGS: 231 16:18:37 -470.477454 0.005512 BFGS: 232 16:18:37 -470.477454 0.005533 BFGS: 233 16:18:38 -470.477454 0.005552 BFGS: 234 16:18:39 -470.477454 0.005569 BFGS: 235 16:18:39 -470.477453 0.005571 BFGS: 236 16:18:40 -470.477452 0.005554 BFGS: 237 16:18:40 -470.477452 0.005536 BFGS: 238 16:18:40 -470.477452 0.005520 BFGS: 239 16:18:41 -470.477452 0.005506 BFGS: 240 16:18:41 -470.477453 0.005495 BFGS: 241 16:18:42 -470.477454 0.005497 BFGS: 242 16:18:43 -470.477454 0.005504 BFGS: 243 16:18:43 -470.477454 0.005512 BFGS: 244 16:18:44 -470.477454 0.005517 BFGS: 245 16:18:45 -470.477454 0.005522 BFGS: 246 16:18:45 -470.477454 0.005528 BFGS: 247 16:18:46 -470.477455 0.005534 BFGS: 248 16:18:46 -470.477455 0.005538 BFGS: 249 16:18:47 -470.477456 0.005532 BFGS: 250 16:18:47 -470.477456 0.005506 BFGS: 251 16:18:47 -470.477458 0.005452 BFGS: 252 16:18:47 -470.477459 0.005363 BFGS: 253 16:18:48 -470.477461 0.005222 BFGS: 254 16:18:48 -470.477463 0.004982 BFGS: 255 16:18:49 -470.477467 0.004549 BFGS: 256 16:18:49 -470.477474 0.004861 BFGS: 257 16:18:49 -470.477486 0.006610 BFGS: 258 16:18:50 -470.477502 0.006620 BFGS: 259 16:18:50 -470.477512 0.003793 BFGS: 260 16:18:51 -470.477515 0.000891 BFGS: 261 16:18:51 -470.477514 0.000071 BFGS: 262 16:18:52 -470.477513 0.000020 BFGS: 263 16:18:52 -470.477513 0.000005 BFGS: 264 16:18:53 -470.477513 0.000002 BFGS: 265 16:18:53 -470.477513 0.000000 BFGS: 266 16:18:54 -470.477513 0.000000 BFGS: 267 16:18:54 -470.477513 0.000000 BFGS: 268 16:18:55 -470.477513 0.000000 BFGS: 269 16:18:55 -470.477513 0.000000 BFGS: 270 16:18:56 -470.477513 0.000004 BFGS: 271 16:18:56 -470.477513 0.000001 BFGS: 272 16:18:57 -470.477513 0.000004 BFGS: 273 16:18:57 -470.477513 0.000001 BFGS: 274 16:18:58 -470.477513 0.000000 BFGS: 275 16:18:58 -470.477513 0.000000 BFGS: 276 16:18:58 -470.477513 0.000001 BFGS: 277 16:18:59 -470.477513 0.000000 BFGS: 278 16:18:59 -470.477513 0.000001 BFGS: 279 16:19:00 -470.477513 0.000001 BFGS: 280 16:19:01 -470.477513 0.000001 BFGS: 281 16:19:01 -470.477513 0.000001 BFGS: 282 16:19:02 -470.477513 0.000000 BFGS: 283 16:19:02 -470.477513 0.000000 BFGS: 284 16:19:03 -470.477513 0.000000 BFGS: 285 16:19:03 -470.477513 0.000000 BFGS: 286 16:19:04 -470.477513 0.000001 BFGS: 287 16:19:04 -470.477513 0.000001 BFGS: 288 16:19:05 -470.477513 0.000001 BFGS: 289 16:19:05 -470.477513 0.000001 BFGS: 290 16:19:06 -470.477513 0.000000 BFGS: 291 16:19:06 -470.477513 0.000000 BFGS: 292 16:19:07 -470.477513 0.000001 BFGS: 293 16:19:07 -470.477513 0.000001 BFGS: 294 16:19:07 -470.477513 0.000000 BFGS: 295 16:19:08 -470.477513 0.000000 BFGS: 296 16:19:08 -470.477513 0.000000 BFGS: 297 16:19:09 -470.477513 0.000001 BFGS: 298 16:19:10 -470.477513 0.000000 BFGS: 299 16:19:11 -470.477513 0.000000 BFGS: 300 16:19:11 -470.477513 0.000000 BFGS: 301 16:19:12 -470.477513 0.000001 BFGS: 302 16:19:13 -470.477513 0.000000 BFGS: 303 16:19:14 -470.477513 0.000001 BFGS: 304 16:19:14 -470.477513 0.000002 BFGS: 305 16:19:15 -470.477513 0.000001 BFGS: 306 16:19:16 -470.477513 0.000001 BFGS: 307 16:19:16 -470.477513 0.000000 BFGS: 308 16:19:17 -470.477513 0.000000 BFGS: 309 16:19:18 -470.477513 0.000000 BFGS: 310 16:19:18 -470.477513 0.000000 BFGS: 311 16:19:19 -470.477513 0.000001 BFGS: 312 16:19:19 -470.477513 0.000001 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BFGS: 913 16:23:20 -470.477513 0.000000 BFGS: 914 16:23:20 -470.477513 0.000000 BFGS: 915 16:23:20 -470.477513 0.000000 BFGS: 916 16:23:20 -470.477513 0.000001 BFGS: 917 16:23:20 -470.477513 0.000000 BFGS: 918 16:23:20 -470.477513 0.000000 BFGS: 919 16:23:20 -470.477513 0.000000 BFGS: 920 16:23:21 -470.477513 0.000000 Minimization converged after 920 steps. Maximum force component: 3.6903723196027833e-09 eV/Angstrom Maximum stress component: 4.6458380442213646e-11 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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.77952148 0. 0.74677529] [0.27952148 0.5 0.74677529] [0.17422302 0. 0.3177008 ] [0.67422302 0.5 0.3177008 ] [0.91500315 0. 0.23443279] [0.41500315 0.5 0.23443279] [0.07655184 0. 0.69830289] [0.57655184 0.5 0.69830289] [0.44056823 0.64925073 0.68239224] [0.44056823 0.35074927 0.68239224] [0.94056823 0.14925073 0.68239224] [0.94056823 0.85074927 0.68239224] [0.80094139 0.10019581 0.488272 ] [0.80094139 0.89980419 0.488272 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-6.64411785e-10 3.75624798e-10] [ 1.33907047e-09 5.59113472e-10 7.27936645e-10] [ 1.33907047e-09 -5.59113472e-10 7.27936645e-10] [ 1.33907047e-09 5.59113472e-10 7.27936645e-10] [ 1.33907047e-09 -5.59113472e-10 7.27936645e-10] [-1.93351851e-09 -2.25499515e-09 1.37171620e-09] [-1.93351851e-09 2.25499515e-09 1.37171620e-09] [-1.93351851e-09 -2.25499515e-09 1.37171620e-09] [-1.93351851e-09 2.25499515e-09 1.37171620e-09] [-4.00855294e-10 3.40577054e-10 -5.47772678e-10] [-4.00855294e-10 -3.40577054e-10 -5.47772678e-10] [-4.00855294e-10 3.40577054e-10 -5.47772678e-10] [-4.00855294e-10 -3.40577054e-10 -5.47772678e-10] [-2.23961249e-09 -8.36523000e-10 2.96026919e-09] [-2.23961249e-09 8.36523000e-10 2.96026919e-09] [-2.23961249e-09 -8.36523000e-10 2.96026919e-09] [-2.23961249e-09 8.36523000e-10 2.96026919e-09] [ 2.33028100e-09 -2.44338711e-10 -5.83323063e-10] [ 2.33028100e-09 2.44338711e-10 -5.83323063e-10] [ 2.33028100e-09 -2.44338711e-10 -5.83323063e-10] [ 2.33028100e-09 2.44338711e-10 -5.83323063e-10] [-1.17068682e-09 6.07136619e-10 -2.20986964e-09] [-1.17068682e-09 -6.07136619e-10 -2.20986964e-09] [-1.17068682e-09 6.07136619e-10 -2.20986964e-09] [-1.17068682e-09 -6.07136619e-10 -2.20986964e-09] [ 2.66146733e-10 3.24740217e-10 -2.46438453e-09] [ 2.66146733e-10 -3.24740217e-10 -2.46438453e-09] [ 2.66146733e-10 3.24740217e-10 -2.46438453e-09] [ 2.66146733e-10 -3.24740217e-10 -2.46438453e-09] [ 1.11363216e-09 3.08289131e-10 1.10128112e-09] [ 1.11363216e-09 -3.08289131e-10 1.10128112e-09] [ 1.11363216e-09 3.08289131e-10 1.10128112e-09] [ 1.11363216e-09 -3.08289131e-10 1.10128112e-09] [-6.55951481e-10 -1.51362963e-10 1.25759110e-09] [-6.55951481e-10 1.51362963e-10 1.25759110e-09] [-6.55951481e-10 -1.51362963e-10 1.25759110e-09] [-6.55951481e-10 1.51362963e-10 1.25759110e-09] [ 2.80430406e-09 -1.12943475e-09 -1.89906082e-09] [ 2.80430406e-09 1.12943475e-09 -1.89906082e-09] [ 2.80430406e-09 -1.12943475e-09 -1.89906082e-09] [ 2.80430406e-09 1.12943475e-09 -1.89906082e-09] [ 7.97583996e-10 1.77134406e-09 -4.88533092e-10] [ 7.97583996e-10 -1.77134406e-09 -4.88533092e-10] [ 7.97583996e-10 1.77134406e-09 -4.88533092e-10] [ 7.97583996e-10 -1.77134406e-09 -4.88533092e-10] [ 4.83357219e-10 3.30782039e-09 -3.75942348e-10] [ 4.83357219e-10 -3.30782039e-09 -3.75942348e-10] [ 4.83357219e-10 3.30782039e-09 -3.75942348e-10] [ 4.83357219e-10 -3.30782039e-09 -3.75942348e-10] [-5.50622026e-10 -3.69037232e-09 1.22256414e-09] [-5.50622026e-10 3.69037232e-09 1.22256414e-09] [-5.50622026e-10 -3.69037232e-09 1.22256414e-09] [-5.50622026e-10 3.69037232e-09 1.22256414e-09] [-1.93607676e-10 -8.16002928e-10 4.57497931e-10] [-1.93607676e-10 8.16002928e-10 4.57497931e-10] [-1.93607676e-10 -8.16002928e-10 4.57497931e-10] [-1.93607676e-10 8.16002928e-10 4.57497931e-10]] stress = [-4.64583804e-11 -3.44596761e-11 -2.25536478e-11 6.48864415e-35 -8.56145537e-12 -7.11933068e-35] energy per atom = -6.4384032802139535 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0