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_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_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 15:52:03 -643.956518 1.805735 BFGS: 1 15:52:03 -644.616652 0.877478 BFGS: 2 15:52:04 -644.837025 0.386690 BFGS: 3 15:52:05 -644.894221 0.307069 BFGS: 4 15:52:06 -644.934270 0.268772 BFGS: 5 15:52:07 -644.956238 0.251602 BFGS: 6 15:52:08 -644.975621 0.239785 BFGS: 7 15:52:09 -644.997623 0.229030 BFGS: 8 15:52:10 -645.035403 0.288521 BFGS: 9 15:52:12 -645.077013 0.321939 BFGS: 10 15:52:13 -645.118935 0.301621 BFGS: 11 15:52:13 -645.158222 0.279318 BFGS: 12 15:52:14 -645.191666 0.264923 BFGS: 13 15:52:14 -645.217932 0.282964 BFGS: 14 15:52:15 -645.238898 0.290683 BFGS: 15 15:52:15 -645.257694 0.280282 BFGS: 16 15:52:16 -645.285840 0.249874 BFGS: 17 15:52:16 -645.314357 0.242930 BFGS: 18 15:52:17 -645.342638 0.270835 BFGS: 19 15:52:17 -645.370845 0.287674 BFGS: 20 15:52:17 -645.399116 0.294491 BFGS: 21 15:52:18 -645.427453 0.294264 BFGS: 22 15:52:18 -645.455776 0.288753 BFGS: 23 15:52:19 -645.483914 0.278910 BFGS: 24 15:52:20 -645.511866 0.264901 BFGS: 25 15:52:21 -645.539399 0.247172 BFGS: 26 15:52:22 -645.566511 0.231015 BFGS: 27 15:52:22 -645.592894 0.216552 BFGS: 28 15:52:23 -645.618268 0.195128 BFGS: 29 15:52:24 -645.642410 0.222798 BFGS: 30 15:52:25 -645.665366 0.249082 BFGS: 31 15:52:25 -645.687378 0.269181 BFGS: 32 15:52:27 -645.710459 0.273235 BFGS: 33 15:52:28 -645.732798 0.238932 BFGS: 34 15:52:28 -645.766053 0.225077 BFGS: 35 15:52:29 -645.796277 0.205539 BFGS: 36 15:52:30 -645.816784 0.166742 BFGS: 37 15:52:31 -645.836047 0.200141 BFGS: 38 15:52:32 -645.861565 0.217636 BFGS: 39 15:52:33 -645.896477 0.278673 BFGS: 40 15:52:35 -645.924961 0.350820 BFGS: 41 15:52:37 -645.957204 0.392734 BFGS: 42 15:52:37 -645.985209 0.388684 BFGS: 43 15:52:38 -646.016015 0.337823 BFGS: 44 15:52:40 -646.037807 0.251224 BFGS: 45 15:52:41 -646.060190 0.213129 BFGS: 46 15:52:42 -646.075370 0.224045 BFGS: 47 15:52:43 -646.089224 0.207526 BFGS: 48 15:52:44 -646.097915 0.219706 BFGS: 49 15:52:45 -646.108535 0.210970 BFGS: 50 15:52:45 -646.121468 0.208944 BFGS: 51 15:52:47 -646.134154 0.192034 BFGS: 52 15:52:48 -646.145868 0.178243 BFGS: 53 15:52:50 -646.156633 0.160884 BFGS: 54 15:52:51 -646.165562 0.147468 BFGS: 55 15:52:52 -646.173405 0.135201 BFGS: 56 15:52:53 -646.180054 0.130978 BFGS: 57 15:52:54 -646.187039 0.129176 BFGS: 58 15:52:55 -646.193032 0.130022 BFGS: 59 15:52:55 -646.198486 0.125699 BFGS: 60 15:52:56 -646.203361 0.118148 BFGS: 61 15:52:57 -646.207511 0.104487 BFGS: 62 15:52:57 -646.211211 0.103018 BFGS: 63 15:52:57 -646.215595 0.103486 BFGS: 64 15:52:58 -646.220636 0.116780 BFGS: 65 15:52:59 -646.226607 0.120678 BFGS: 66 15:53:00 -646.232805 0.121394 BFGS: 67 15:53:01 -646.239389 0.120860 BFGS: 68 15:53:01 -646.246066 0.125602 BFGS: 69 15:53:02 -646.252806 0.127428 BFGS: 70 15:53:03 -646.259557 0.127167 BFGS: 71 15:53:04 -646.266282 0.126282 BFGS: 72 15:53:05 -646.272979 0.124232 BFGS: 73 15:53:06 -646.279612 0.120850 BFGS: 74 15:53:07 -646.286148 0.116540 BFGS: 75 15:53:08 -646.292555 0.111689 BFGS: 76 15:53:09 -646.298831 0.110034 BFGS: 77 15:53:10 -646.304958 0.108691 BFGS: 78 15:53:11 -646.310895 0.106180 BFGS: 79 15:53:11 -646.316631 0.102667 BFGS: 80 15:53:12 -646.322159 0.099869 BFGS: 81 15:53:13 -646.327471 0.102263 BFGS: 82 15:53:15 -646.332549 0.104617 BFGS: 83 15:53:16 -646.337393 0.106875 BFGS: 84 15:53:18 -646.342004 0.109018 BFGS: 85 15:53:20 -646.346410 0.110976 BFGS: 86 15:53:22 -646.350639 0.112692 BFGS: 87 15:53:23 -646.354733 0.114130 BFGS: 88 15:53:25 -646.358721 0.115287 BFGS: 89 15:53:26 -646.362638 0.116368 BFGS: 90 15:53:27 -646.366472 0.117469 BFGS: 91 15:53:28 -646.370244 0.121429 BFGS: 92 15:53:28 -646.374012 0.125279 BFGS: 93 15:53:29 -646.377800 0.128625 BFGS: 94 15:53:30 -646.381626 0.131361 BFGS: 95 15:53:32 -646.386034 0.132879 BFGS: 96 15:53:33 -646.390475 0.134135 BFGS: 97 15:53:34 -646.395122 0.134694 BFGS: 98 15:53:35 -646.399833 0.134514 BFGS: 99 15:53:37 -646.404678 0.133572 BFGS: 100 15:53:38 -646.409613 0.131837 BFGS: 101 15:53:39 -646.414676 0.129304 BFGS: 102 15:53:39 -646.419839 0.126066 BFGS: 103 15:53:41 -646.425103 0.125957 BFGS: 104 15:53:42 -646.430439 0.125968 BFGS: 105 15:53:42 -646.435851 0.125131 BFGS: 106 15:53:44 -646.441296 0.123624 BFGS: 107 15:53:44 -646.446794 0.121259 BFGS: 108 15:53:46 -646.452257 0.118363 BFGS: 109 15:53:47 -646.457706 0.114812 BFGS: 110 15:53:48 -646.463098 0.110909 BFGS: 111 15:53:49 -646.468494 0.108693 BFGS: 112 15:53:50 -646.473900 0.111129 BFGS: 113 15:53:50 -646.479254 0.112745 BFGS: 114 15:53:50 -646.484560 0.113496 BFGS: 115 15:53:51 -646.489830 0.113304 BFGS: 116 15:53:51 -646.495057 0.112095 BFGS: 117 15:53:52 -646.500255 0.112167 BFGS: 118 15:53:53 -646.505427 0.113636 BFGS: 119 15:53:53 -646.510580 0.114730 BFGS: 120 15:53:53 -646.515750 0.115318 BFGS: 121 15:53:54 -646.520955 0.115392 BFGS: 122 15:53:55 -646.526231 0.114832 BFGS: 123 15:53:55 -646.531524 0.113613 BFGS: 124 15:53:55 -646.536638 0.111806 BFGS: 125 15:53:55 -646.541676 0.109196 BFGS: 126 15:53:55 -646.546574 0.106132 BFGS: 127 15:53:56 -646.551319 0.102377 BFGS: 128 15:53:56 -646.555807 0.098455 BFGS: 129 15:53:56 -646.560122 0.094082 BFGS: 130 15:53:57 -646.564114 0.090089 BFGS: 131 15:53:57 -646.567834 0.086025 BFGS: 132 15:53:58 -646.571211 0.082622 BFGS: 133 15:53:58 -646.574294 0.079320 BFGS: 134 15:53:59 -646.576952 0.077079 BFGS: 135 15:54:00 -646.579335 0.074900 BFGS: 136 15:54:01 -646.581329 0.074019 BFGS: 137 15:54:02 -646.583335 0.072552 BFGS: 138 15:54:02 -646.585138 0.072307 BFGS: 139 15:54:03 -646.587304 0.070264 BFGS: 140 15:54:04 -646.589298 0.069597 BFGS: 141 15:54:04 -646.591513 0.067425 BFGS: 142 15:54:05 -646.593064 0.066483 BFGS: 143 15:54:06 -646.594267 0.065098 BFGS: 144 15:54:06 -646.595428 0.063838 BFGS: 145 15:54:07 -646.596420 0.063409 BFGS: 146 15:54:08 -646.597374 0.063370 BFGS: 147 15:54:09 -646.598495 0.063827 BFGS: 148 15:54:10 -646.599775 0.063533 BFGS: 149 15:54:11 -646.601316 0.063218 BFGS: 150 15:54:12 -646.602982 0.061522 BFGS: 151 15:54:12 -646.604683 0.059673 BFGS: 152 15:54:13 -646.606271 0.056356 BFGS: 153 15:54:14 -646.607787 0.052805 BFGS: 154 15:54:15 -646.609312 0.047149 BFGS: 155 15:54:15 -646.611065 0.041172 BFGS: 156 15:54:16 -646.613066 0.037419 BFGS: 157 15:54:17 -646.615713 0.040912 BFGS: 158 15:54:18 -646.618002 0.046897 BFGS: 159 15:54:18 -646.619804 0.046295 BFGS: 160 15:54:18 -646.621050 0.045145 BFGS: 161 15:54:19 -646.622063 0.039682 BFGS: 162 15:54:19 -646.622952 0.037558 BFGS: 163 15:54:20 -646.623779 0.034787 BFGS: 164 15:54:21 -646.624545 0.031754 BFGS: 165 15:54:21 -646.625241 0.028517 BFGS: 166 15:54:22 -646.625954 0.025536 BFGS: 167 15:54:22 -646.626621 0.022725 BFGS: 168 15:54:22 -646.627309 0.021134 BFGS: 169 15:54:22 -646.627867 0.020914 BFGS: 170 15:54:22 -646.628370 0.021821 BFGS: 171 15:54:22 -646.628752 0.022671 BFGS: 172 15:54:22 -646.628947 0.018995 BFGS: 173 15:54:23 -646.629046 0.014749 BFGS: 174 15:54:23 -646.629161 0.008763 BFGS: 175 15:54:23 -646.629246 0.008513 BFGS: 176 15:54:23 -646.629313 0.011401 BFGS: 177 15:54:23 -646.629384 0.012579 BFGS: 178 15:54:23 -646.629460 0.012469 BFGS: 179 15:54:24 -646.629544 0.010098 BFGS: 180 15:54:24 -646.629640 0.009093 BFGS: 181 15:54:24 -646.629749 0.009739 BFGS: 182 15:54:24 -646.629878 0.013711 BFGS: 183 15:54:24 -646.630051 0.017181 BFGS: 184 15:54:24 -646.630250 0.021105 BFGS: 185 15:54:25 -646.630451 0.021927 BFGS: 186 15:54:25 -646.630653 0.021562 BFGS: 187 15:54:25 -646.631003 0.022771 BFGS: 188 15:54:25 -646.631503 0.028071 BFGS: 189 15:54:25 -646.632103 0.036673 BFGS: 190 15:54:26 -646.633072 0.049446 BFGS: 191 15:54:26 -646.633702 0.043597 BFGS: 192 15:54:26 -646.634881 0.032460 BFGS: 193 15:54:26 -646.635577 0.034120 BFGS: 194 15:54:26 -646.636262 0.038070 BFGS: 195 15:54:27 -646.637019 0.046681 BFGS: 196 15:54:27 -646.637751 0.045279 BFGS: 197 15:54:27 -646.638623 0.041776 BFGS: 198 15:54:27 -646.639894 0.035382 BFGS: 199 15:54:28 -646.640973 0.037316 BFGS: 200 15:54:28 -646.642572 0.043461 BFGS: 201 15:54:29 -646.644004 0.041995 BFGS: 202 15:54:29 -646.645118 0.032088 BFGS: 203 15:54:30 -646.646018 0.034611 BFGS: 204 15:54:31 -646.646919 0.034627 BFGS: 205 15:54:31 -646.647671 0.025452 BFGS: 206 15:54:32 -646.648173 0.020754 BFGS: 207 15:54:33 -646.648441 0.016245 BFGS: 208 15:54:34 -646.648559 0.012439 BFGS: 209 15:54:35 -646.648643 0.008682 BFGS: 210 15:54:36 -646.648718 0.008448 BFGS: 211 15:54:37 -646.648781 0.008076 BFGS: 212 15:54:37 -646.648817 0.005612 BFGS: 213 15:54:38 -646.648833 0.005562 BFGS: 214 15:54:38 -646.648840 0.005599 BFGS: 215 15:54:39 -646.648846 0.005649 BFGS: 216 15:54:40 -646.648851 0.005778 BFGS: 217 15:54:41 -646.648855 0.005920 BFGS: 218 15:54:42 -646.648860 0.006003 BFGS: 219 15:54:42 -646.648867 0.006021 BFGS: 220 15:54:43 -646.648875 0.005907 BFGS: 221 15:54:44 -646.648889 0.006170 BFGS: 222 15:54:44 -646.648913 0.008914 BFGS: 223 15:54:45 -646.648954 0.011188 BFGS: 224 15:54:46 -646.649025 0.012405 BFGS: 225 15:54:46 -646.649124 0.012676 BFGS: 226 15:54:47 -646.649233 0.010891 BFGS: 227 15:54:48 -646.649321 0.012344 BFGS: 228 15:54:49 -646.649382 0.010731 BFGS: 229 15:54:49 -646.649422 0.006396 BFGS: 230 15:54:50 -646.649445 0.004183 BFGS: 231 15:54:50 -646.649455 0.002897 BFGS: 232 15:54:51 -646.649458 0.001817 BFGS: 233 15:54:51 -646.649459 0.000861 BFGS: 234 15:54:52 -646.649459 0.000298 BFGS: 235 15:54:52 -646.649459 0.000151 BFGS: 236 15:54:53 -646.649459 0.000084 BFGS: 237 15:54:54 -646.649459 0.000033 BFGS: 238 15:54:55 -646.649459 0.000016 BFGS: 239 15:54:56 -646.649459 0.000008 BFGS: 240 15:54:56 -646.649459 0.000005 BFGS: 241 15:54:56 -646.649459 0.000002 BFGS: 242 15:54:56 -646.649459 0.000002 BFGS: 243 15:54:57 -646.649459 0.000001 BFGS: 244 15:54:57 -646.649459 0.000000 BFGS: 245 15:54:57 -646.649459 0.000000 BFGS: 246 15:54:58 -646.649459 0.000000 BFGS: 247 15:54:58 -646.649459 0.000000 BFGS: 248 15:54:59 -646.649459 0.000000 BFGS: 249 15:55:00 -646.649459 0.000000 BFGS: 250 15:55:00 -646.649459 0.000000 Minimization converged after 250 steps. Maximum force component: 7.454798479314651e-09 eV/Angstrom Maximum stress component: 4.265875226713608e-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 = [[0.74436996 0. 0.73153034] [0.24436996 0.5 0.73153034] [0.22408349 0. 0.27593501] [0.72408349 0.5 0.27593501] [0.86553417 0. 0.25985573] [0.36553417 0.5 0.25985573] [0.1086787 0. 0.7265802 ] [0.6086787 0.5 0.7265802 ] [0.44040422 0.62473306 0.67719788] [0.44040422 0.37526694 0.67719788] [0.94040422 0.12473306 0.67719788] [0.94040422 0.87526694 0.67719788] [0.7664241 0.1070062 0.49521206] [0.7664241 0.8929938 0.49521206] [0.2664241 0.6070062 0.49521206] [0.2664241 0.3929938 0.49521206] [0.53182093 0.62494051 0.31917166] [0.53182093 0.37505949 0.31917166] [0.03182093 0.12494051 0.31917166] [0.03182093 0.87505949 0.31917166] [0.31408265 0.66664206 0.20437148] [0.31408265 0.33335794 0.20437148] [0.81408265 0.16664206 0.20437148] [0.81408265 0.83335794 0.20437148] [0.66703766 0.16765001 0.78498097] [0.66703766 0.83234999 0.78498097] [0.16703766 0.66765001 0.78498097] [0.16703766 0.33234999 0.78498097] [0.31351589 0.16115907 0.20581247] [0.31351589 0.83884093 0.20581247] [0.81351589 0.66115907 0.20581247] [0.81351589 0.33884093 0.20581247] [0.54691433 0.75344468 0.05315539] [0.54691433 0.24655532 0.05315539] [0.04691433 0.25344468 0.05315539] [0.04691433 0.74655532 0.05315539] [0.32336688 0.24748122 0.94406229] [0.32336688 0.75251878 0.94406229] [0.82336688 0.74748122 0.94406229] [0.82336688 0.25251878 0.94406229] [0.20629845 0.11377629 0.5018666 ] [0.20629845 0.88622371 0.5018666 ] [0.70629845 0.61377629 0.5018666 ] [0.70629845 0.38622371 0.5018666 ] [0.66048327 0.66024705 0.80038136] [0.66048327 0.33975295 0.80038136] [0.16048327 0.16024705 0.80038136] [0.16048327 0.83975295 0.80038136] [0.67376325 0.74877339 0.89321652] [0.67376325 0.25122661 0.89321652] [0.17376325 0.24877339 0.89321652] [0.17376325 0.75122661 0.89321652] [0.19616571 0.10132298 0.32374457] [0.19616571 0.89867702 0.32374457] [0.69616571 0.60132298 0.32374457] [0.69616571 0.39867702 0.32374457] [0.60557084 0.60115819 0.67785232] [0.60557084 0.39884181 0.67785232] [0.10557084 0.10115819 0.67785232] [0.10557084 0.89884181 0.67785232] [0.37258686 0.75316258 0.1041551 ] [0.37258686 0.24683742 0.1041551 ] [0.87258686 0.25316258 0.1041551 ] [0.87258686 0.74683742 0.1041551 ] [0.77564838 0.10000353 0.67449589] [0.77564838 0.89999647 0.67449589] [0.27564838 0.60000353 0.67449589] [0.27564838 0.39999647 0.67449589] [0.86674841 0.09987071 0.31785779] [0.86674841 0.90012929 0.31785779] [0.36674841 0.59987071 0.31785779] [0.36674841 0.40012929 0.31785779]] cellpar = Cell([[9.510833242085917, -3.521416652246023e-19, 0.07717176862058213], [-4.100703350034472e-19, 15.307212681114212, 4.6339186487772826e-20], [2.2388640392261188, -1.3440058868225606e-19, 8.55895935831381]]) forces = [[-5.12223231e-09 2.06612005e-28 -2.85384677e-09] [-5.12223231e-09 2.06612005e-28 -2.85384677e-09] [-3.79727046e-09 1.21220926e-28 3.18185470e-09] [-3.79727046e-09 1.21220926e-28 3.18185470e-09] [ 7.45479848e-09 -2.83703851e-28 1.33524798e-09] [ 7.45479848e-09 -2.83703851e-28 1.33524798e-09] [ 1.41174593e-09 -6.78146167e-29 2.58902990e-09] [ 1.41174593e-09 -6.78146167e-29 2.58902990e-09] [ 1.49714743e-09 2.93882843e-09 1.48400627e-09] [ 1.49714743e-09 -2.93882843e-09 1.48400627e-09] [ 1.49714743e-09 2.93882843e-09 1.48400627e-09] [ 1.49714743e-09 -2.93882843e-09 1.48400627e-09] [-2.46878477e-09 -3.13562357e-09 1.22294042e-09] [-2.46878477e-09 3.13562357e-09 1.22294042e-09] [-2.46878477e-09 -3.13562357e-09 1.22294042e-09] [-2.46878477e-09 3.13562357e-09 1.22294042e-09] [-1.15288009e-09 -4.64258397e-09 -5.41060170e-09] [-1.15288009e-09 4.64258397e-09 -5.41060170e-09] [-1.15288009e-09 -4.64258397e-09 -5.41060170e-09] [-1.15288009e-09 4.64258397e-09 -5.41060170e-09] [ 4.52850534e-09 1.36807922e-09 -3.96553861e-11] [ 4.52850534e-09 -1.36807922e-09 -3.96553861e-11] [ 4.52850534e-09 1.36807922e-09 -3.96553861e-11] [ 4.52850534e-09 -1.36807922e-09 -3.96553861e-11] [-2.16866017e-09 1.55473013e-09 2.09835078e-09] [-2.16866017e-09 -1.55473013e-09 2.09835078e-09] [-2.16866017e-09 1.55473013e-09 2.09835078e-09] [-2.16866017e-09 -1.55473013e-09 2.09835078e-09] [-1.13435723e-10 1.61871219e-09 2.25997196e-09] [-1.13435723e-10 -1.61871219e-09 2.25997196e-09] [-1.13435723e-10 1.61871219e-09 2.25997196e-09] [-1.13435723e-10 -1.61871219e-09 2.25997196e-09] [-7.95041803e-10 -1.63010042e-09 2.93240094e-11] [-7.95041803e-10 1.63010042e-09 2.93240094e-11] [-7.95041803e-10 -1.63010042e-09 2.93240094e-11] [-7.95041803e-10 1.63010042e-09 2.93240094e-11] [-9.59529669e-12 1.31149804e-09 -2.20859845e-09] [-9.59529669e-12 -1.31149804e-09 -2.20859845e-09] [-9.59529669e-12 1.31149804e-09 -2.20859845e-09] [-9.59529669e-12 -1.31149804e-09 -2.20859845e-09] [ 4.39543381e-09 2.61126670e-10 -1.31543457e-09] [ 4.39543381e-09 -2.61126670e-10 -1.31543457e-09] [ 4.39543381e-09 2.61126670e-10 -1.31543457e-09] [ 4.39543381e-09 -2.61126670e-10 -1.31543457e-09] [-1.71089100e-09 1.50791135e-09 -1.27364530e-09] [-1.71089100e-09 -1.50791135e-09 -1.27364530e-09] [-1.71089100e-09 1.50791135e-09 -1.27364530e-09] [-1.71089100e-09 -1.50791135e-09 -1.27364530e-09] [-1.43142614e-09 -1.64425108e-09 7.38016154e-10] [-1.43142614e-09 1.64425108e-09 7.38016154e-10] [-1.43142614e-09 -1.64425108e-09 7.38016154e-10] [-1.43142614e-09 1.64425108e-09 7.38016154e-10] [-2.22045491e-09 1.86273243e-10 6.42156517e-10] [-2.22045491e-09 -1.86273243e-10 6.42156517e-10] [-2.22045491e-09 1.86273243e-10 6.42156517e-10] [-2.22045491e-09 -1.86273243e-10 6.42156517e-10] [ 3.20265709e-09 -1.63753761e-10 -1.22285770e-09] [ 3.20265709e-09 1.63753761e-10 -1.22285770e-09] [ 3.20265709e-09 -1.63753761e-10 -1.22285770e-09] [ 3.20265709e-09 1.63753761e-10 -1.22285770e-09] [-1.28908590e-10 1.29296576e-09 -2.14291363e-09] [-1.28908590e-10 -1.29296576e-09 -2.14291363e-09] [-1.28908590e-10 1.29296576e-09 -2.14291363e-09] [-1.28908590e-10 -1.29296576e-09 -2.14291363e-09] [-1.72621195e-10 2.51196622e-09 1.71634952e-09] [-1.72621195e-10 -2.51196622e-09 1.71634952e-09] [-1.72621195e-10 2.51196622e-09 1.71634952e-09] [-1.72621195e-10 -2.51196622e-09 1.71634952e-09] [-1.22456060e-09 -7.02075216e-10 1.29644767e-09] [-1.22456060e-09 7.02075216e-10 1.29644767e-09] [-1.22456060e-09 -7.02075216e-10 1.29644767e-09] [-1.22456060e-09 7.02075216e-10 1.29644767e-09]] stress = [-2.15360288e-11 4.26587523e-11 8.61674477e-12 7.69786119e-31 1.35024150e-11 -3.42186344e-30] energy per atom = -8.981242490988278 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0