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 13:53:59 -643.956518 1.805735 BFGS: 1 13:53:59 -644.616652 0.877478 BFGS: 2 13:53:59 -644.837025 0.386690 BFGS: 3 13:53:59 -644.894221 0.307069 BFGS: 4 13:53:59 -644.934270 0.268772 BFGS: 5 13:53:59 -644.956238 0.251602 BFGS: 6 13:53:59 -644.975621 0.239785 BFGS: 7 13:53:59 -644.997623 0.229030 BFGS: 8 13:53:59 -645.035403 0.288521 BFGS: 9 13:53:59 -645.077013 0.321939 BFGS: 10 13:53:59 -645.118935 0.301621 BFGS: 11 13:53:59 -645.158222 0.279318 BFGS: 12 13:53:59 -645.191666 0.264923 BFGS: 13 13:53:59 -645.217932 0.282964 BFGS: 14 13:54:00 -645.238898 0.290683 BFGS: 15 13:54:00 -645.257694 0.280282 BFGS: 16 13:54:00 -645.285840 0.249874 BFGS: 17 13:54:00 -645.314357 0.242930 BFGS: 18 13:54:00 -645.342638 0.270835 BFGS: 19 13:54:00 -645.370845 0.287674 BFGS: 20 13:54:00 -645.399116 0.294491 BFGS: 21 13:54:00 -645.427453 0.294264 BFGS: 22 13:54:00 -645.455776 0.288753 BFGS: 23 13:54:00 -645.483914 0.278910 BFGS: 24 13:54:01 -645.511866 0.264901 BFGS: 25 13:54:01 -645.539399 0.247172 BFGS: 26 13:54:01 -645.566511 0.231015 BFGS: 27 13:54:01 -645.592894 0.216552 BFGS: 28 13:54:01 -645.618268 0.195128 BFGS: 29 13:54:02 -645.642410 0.222798 BFGS: 30 13:54:02 -645.665366 0.249082 BFGS: 31 13:54:02 -645.687378 0.269181 BFGS: 32 13:54:02 -645.710459 0.273235 BFGS: 33 13:54:02 -645.732798 0.238932 BFGS: 34 13:54:03 -645.766053 0.225077 BFGS: 35 13:54:03 -645.796277 0.205539 BFGS: 36 13:54:03 -645.816784 0.166742 BFGS: 37 13:54:03 -645.836047 0.200141 BFGS: 38 13:54:03 -645.861565 0.217636 BFGS: 39 13:54:03 -645.896477 0.278673 BFGS: 40 13:54:04 -645.924961 0.350820 BFGS: 41 13:54:04 -645.957204 0.392734 BFGS: 42 13:54:04 -645.985209 0.388684 BFGS: 43 13:54:05 -646.016015 0.337823 BFGS: 44 13:54:05 -646.037807 0.251224 BFGS: 45 13:54:05 -646.060190 0.213129 BFGS: 46 13:54:05 -646.075370 0.224045 BFGS: 47 13:54:05 -646.089224 0.207526 BFGS: 48 13:54:05 -646.097915 0.219706 BFGS: 49 13:54:06 -646.108535 0.210970 BFGS: 50 13:54:06 -646.121468 0.208944 BFGS: 51 13:54:06 -646.134154 0.192034 BFGS: 52 13:54:06 -646.145868 0.178243 BFGS: 53 13:54:06 -646.156633 0.160884 BFGS: 54 13:54:06 -646.165562 0.147468 BFGS: 55 13:54:06 -646.173405 0.135201 BFGS: 56 13:54:06 -646.180054 0.130978 BFGS: 57 13:54:06 -646.187039 0.129176 BFGS: 58 13:54:06 -646.193032 0.130022 BFGS: 59 13:54:06 -646.198486 0.125699 BFGS: 60 13:54:06 -646.203361 0.118148 BFGS: 61 13:54:06 -646.207511 0.104487 BFGS: 62 13:54:06 -646.211211 0.103018 BFGS: 63 13:54:06 -646.215595 0.103486 BFGS: 64 13:54:07 -646.220636 0.116780 BFGS: 65 13:54:07 -646.226607 0.120678 BFGS: 66 13:54:07 -646.232805 0.121394 BFGS: 67 13:54:07 -646.239389 0.120860 BFGS: 68 13:54:07 -646.246066 0.125602 BFGS: 69 13:54:07 -646.252806 0.127428 BFGS: 70 13:54:07 -646.259557 0.127167 BFGS: 71 13:54:07 -646.266282 0.126282 BFGS: 72 13:54:07 -646.272979 0.124232 BFGS: 73 13:54:07 -646.279612 0.120850 BFGS: 74 13:54:07 -646.286148 0.116540 BFGS: 75 13:54:07 -646.292555 0.111689 BFGS: 76 13:54:07 -646.298831 0.110034 BFGS: 77 13:54:07 -646.304958 0.108691 BFGS: 78 13:54:08 -646.310895 0.106180 BFGS: 79 13:54:08 -646.316631 0.102667 BFGS: 80 13:54:08 -646.322159 0.099869 BFGS: 81 13:54:08 -646.327471 0.102263 BFGS: 82 13:54:08 -646.332549 0.104617 BFGS: 83 13:54:08 -646.337393 0.106875 BFGS: 84 13:54:09 -646.342004 0.109018 BFGS: 85 13:54:09 -646.346410 0.110976 BFGS: 86 13:54:09 -646.350639 0.112692 BFGS: 87 13:54:09 -646.354733 0.114130 BFGS: 88 13:54:09 -646.358721 0.115287 BFGS: 89 13:54:09 -646.362638 0.116368 BFGS: 90 13:54:09 -646.366472 0.117469 BFGS: 91 13:54:09 -646.370244 0.121429 BFGS: 92 13:54:10 -646.374012 0.125279 BFGS: 93 13:54:10 -646.377800 0.128625 BFGS: 94 13:54:10 -646.381626 0.131361 BFGS: 95 13:54:10 -646.386034 0.132879 BFGS: 96 13:54:10 -646.390475 0.134135 BFGS: 97 13:54:10 -646.395122 0.134694 BFGS: 98 13:54:11 -646.399833 0.134514 BFGS: 99 13:54:11 -646.404678 0.133572 BFGS: 100 13:54:11 -646.409613 0.131837 BFGS: 101 13:54:11 -646.414676 0.129304 BFGS: 102 13:54:11 -646.419839 0.126066 BFGS: 103 13:54:11 -646.425103 0.125957 BFGS: 104 13:54:12 -646.430439 0.125968 BFGS: 105 13:54:12 -646.435851 0.125131 BFGS: 106 13:54:12 -646.441296 0.123624 BFGS: 107 13:54:12 -646.446794 0.121259 BFGS: 108 13:54:12 -646.452257 0.118363 BFGS: 109 13:54:12 -646.457706 0.114812 BFGS: 110 13:54:12 -646.463098 0.110909 BFGS: 111 13:54:13 -646.468494 0.108693 BFGS: 112 13:54:13 -646.473900 0.111129 BFGS: 113 13:54:13 -646.479254 0.112745 BFGS: 114 13:54:13 -646.484560 0.113496 BFGS: 115 13:54:13 -646.489830 0.113304 BFGS: 116 13:54:13 -646.495057 0.112095 BFGS: 117 13:54:13 -646.500255 0.112167 BFGS: 118 13:54:14 -646.505427 0.113636 BFGS: 119 13:54:14 -646.510580 0.114730 BFGS: 120 13:54:14 -646.515750 0.115318 BFGS: 121 13:54:14 -646.520955 0.115392 BFGS: 122 13:54:14 -646.526231 0.114832 BFGS: 123 13:54:14 -646.531524 0.113613 BFGS: 124 13:54:14 -646.536638 0.111806 BFGS: 125 13:54:15 -646.541676 0.109196 BFGS: 126 13:54:15 -646.546574 0.106132 BFGS: 127 13:54:15 -646.551319 0.102377 BFGS: 128 13:54:15 -646.555807 0.098455 BFGS: 129 13:54:15 -646.560122 0.094082 BFGS: 130 13:54:15 -646.564114 0.090089 BFGS: 131 13:54:15 -646.567834 0.086025 BFGS: 132 13:54:15 -646.571211 0.082622 BFGS: 133 13:54:15 -646.574294 0.079320 BFGS: 134 13:54:16 -646.576952 0.077079 BFGS: 135 13:54:16 -646.579335 0.074900 BFGS: 136 13:54:16 -646.581329 0.074019 BFGS: 137 13:54:16 -646.583335 0.072552 BFGS: 138 13:54:16 -646.585138 0.072307 BFGS: 139 13:54:16 -646.587304 0.070264 BFGS: 140 13:54:16 -646.589298 0.069597 BFGS: 141 13:54:16 -646.591513 0.067425 BFGS: 142 13:54:17 -646.593064 0.066483 BFGS: 143 13:54:17 -646.594267 0.065098 BFGS: 144 13:54:17 -646.595428 0.063838 BFGS: 145 13:54:17 -646.596420 0.063409 BFGS: 146 13:54:17 -646.597374 0.063370 BFGS: 147 13:54:17 -646.598495 0.063827 BFGS: 148 13:54:17 -646.599775 0.063533 BFGS: 149 13:54:17 -646.601316 0.063218 BFGS: 150 13:54:18 -646.602982 0.061522 BFGS: 151 13:54:18 -646.604683 0.059673 BFGS: 152 13:54:18 -646.606271 0.056356 BFGS: 153 13:54:18 -646.607787 0.052805 BFGS: 154 13:54:18 -646.609312 0.047149 BFGS: 155 13:54:18 -646.611065 0.041172 BFGS: 156 13:54:19 -646.613066 0.037419 BFGS: 157 13:54:19 -646.615713 0.040912 BFGS: 158 13:54:19 -646.618002 0.046897 BFGS: 159 13:54:19 -646.619804 0.046295 BFGS: 160 13:54:20 -646.621050 0.045145 BFGS: 161 13:54:20 -646.622063 0.039682 BFGS: 162 13:54:20 -646.622952 0.037558 BFGS: 163 13:54:20 -646.623779 0.034787 BFGS: 164 13:54:20 -646.624545 0.031754 BFGS: 165 13:54:20 -646.625241 0.028517 BFGS: 166 13:54:20 -646.625954 0.025536 BFGS: 167 13:54:21 -646.626621 0.022725 BFGS: 168 13:54:21 -646.627309 0.021134 BFGS: 169 13:54:21 -646.627867 0.020914 BFGS: 170 13:54:21 -646.628370 0.021821 BFGS: 171 13:54:21 -646.628752 0.022671 BFGS: 172 13:54:21 -646.628947 0.018995 BFGS: 173 13:54:21 -646.629046 0.014749 BFGS: 174 13:54:21 -646.629161 0.008763 BFGS: 175 13:54:21 -646.629246 0.008513 BFGS: 176 13:54:21 -646.629313 0.011401 BFGS: 177 13:54:21 -646.629384 0.012579 BFGS: 178 13:54:21 -646.629460 0.012469 BFGS: 179 13:54:21 -646.629544 0.010098 BFGS: 180 13:54:21 -646.629640 0.009093 BFGS: 181 13:54:21 -646.629749 0.009739 BFGS: 182 13:54:21 -646.629878 0.013711 BFGS: 183 13:54:22 -646.630051 0.017181 BFGS: 184 13:54:22 -646.630250 0.021105 BFGS: 185 13:54:22 -646.630451 0.021927 BFGS: 186 13:54:22 -646.630653 0.021562 BFGS: 187 13:54:22 -646.631003 0.022771 BFGS: 188 13:54:22 -646.631503 0.028071 BFGS: 189 13:54:22 -646.632103 0.036673 BFGS: 190 13:54:22 -646.633072 0.049446 BFGS: 191 13:54:22 -646.633702 0.043597 BFGS: 192 13:54:22 -646.634881 0.032460 BFGS: 193 13:54:22 -646.635577 0.034120 BFGS: 194 13:54:22 -646.636262 0.038070 BFGS: 195 13:54:22 -646.637019 0.046681 BFGS: 196 13:54:23 -646.637751 0.045279 BFGS: 197 13:54:23 -646.638623 0.041776 BFGS: 198 13:54:23 -646.639894 0.035382 BFGS: 199 13:54:23 -646.640973 0.037316 BFGS: 200 13:54:23 -646.642572 0.043461 BFGS: 201 13:54:23 -646.644004 0.041995 BFGS: 202 13:54:23 -646.645118 0.032088 BFGS: 203 13:54:23 -646.646018 0.034611 BFGS: 204 13:54:23 -646.646919 0.034627 BFGS: 205 13:54:23 -646.647671 0.025452 BFGS: 206 13:54:23 -646.648173 0.020754 BFGS: 207 13:54:23 -646.648441 0.016245 BFGS: 208 13:54:23 -646.648559 0.012439 BFGS: 209 13:54:24 -646.648643 0.008682 BFGS: 210 13:54:24 -646.648718 0.008448 BFGS: 211 13:54:24 -646.648781 0.008076 BFGS: 212 13:54:24 -646.648817 0.005612 BFGS: 213 13:54:24 -646.648833 0.005562 BFGS: 214 13:54:24 -646.648840 0.005599 BFGS: 215 13:54:24 -646.648846 0.005649 BFGS: 216 13:54:24 -646.648851 0.005778 BFGS: 217 13:54:24 -646.648855 0.005920 BFGS: 218 13:54:24 -646.648860 0.006003 BFGS: 219 13:54:24 -646.648867 0.006021 BFGS: 220 13:54:24 -646.648875 0.005907 BFGS: 221 13:54:24 -646.648889 0.006170 BFGS: 222 13:54:25 -646.648913 0.008914 BFGS: 223 13:54:25 -646.648954 0.011188 BFGS: 224 13:54:25 -646.649025 0.012405 BFGS: 225 13:54:25 -646.649124 0.012676 BFGS: 226 13:54:25 -646.649233 0.010891 BFGS: 227 13:54:25 -646.649321 0.012344 BFGS: 228 13:54:25 -646.649382 0.010731 BFGS: 229 13:54:25 -646.649422 0.006396 BFGS: 230 13:54:25 -646.649445 0.004183 BFGS: 231 13:54:25 -646.649455 0.002897 BFGS: 232 13:54:25 -646.649458 0.001817 BFGS: 233 13:54:25 -646.649459 0.000861 BFGS: 234 13:54:25 -646.649459 0.000298 BFGS: 235 13:54:25 -646.649459 0.000151 BFGS: 236 13:54:25 -646.649459 0.000084 BFGS: 237 13:54:26 -646.649459 0.000033 BFGS: 238 13:54:26 -646.649459 0.000016 BFGS: 239 13:54:26 -646.649459 0.000008 BFGS: 240 13:54:26 -646.649459 0.000005 BFGS: 241 13:54:26 -646.649459 0.000002 BFGS: 242 13:54:26 -646.649459 0.000002 BFGS: 243 13:54:26 -646.649459 0.000001 BFGS: 244 13:54:26 -646.649459 0.000000 BFGS: 245 13:54:26 -646.649459 0.000000 BFGS: 246 13:54:26 -646.649459 0.000000 BFGS: 247 13:54:26 -646.649459 0.000000 BFGS: 248 13:54:26 -646.649459 0.000000 BFGS: 249 13:54:26 -646.649459 0.000000 BFGS: 250 13:54:26 -646.649459 0.000000 Minimization converged after 250 steps. Maximum force component: 7.454780534665377e-09 eV/Angstrom Maximum stress component: 4.265822503712353e-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 = [[7.44369959e-01 6.57401460e-34 7.31530338e-01] [2.44369959e-01 5.00000000e-01 7.31530338e-01] [2.24083490e-01 1.33682115e-34 2.75935011e-01] [7.24083490e-01 5.00000000e-01 2.75935011e-01] [8.65534170e-01 0.00000000e+00 2.59855726e-01] [3.65534170e-01 5.00000000e-01 2.59855726e-01] [1.08678704e-01 0.00000000e+00 7.26580199e-01] [6.08678704e-01 5.00000000e-01 7.26580199e-01] [4.40404220e-01 6.24733061e-01 6.77197878e-01] [4.40404220e-01 3.75266939e-01 6.77197878e-01] [9.40404220e-01 1.24733061e-01 6.77197878e-01] [9.40404220e-01 8.75266939e-01 6.77197878e-01] [7.66424104e-01 1.07006203e-01 4.95212057e-01] [7.66424104e-01 8.92993797e-01 4.95212057e-01] [2.66424104e-01 6.07006203e-01 4.95212057e-01] [2.66424104e-01 3.92993797e-01 4.95212057e-01] [5.31820935e-01 6.24940511e-01 3.19171661e-01] [5.31820935e-01 3.75059489e-01 3.19171661e-01] [3.18209346e-02 1.24940511e-01 3.19171661e-01] [3.18209346e-02 8.75059489e-01 3.19171661e-01] [3.14082645e-01 6.66642056e-01 2.04371485e-01] [3.14082645e-01 3.33357944e-01 2.04371485e-01] [8.14082645e-01 1.66642056e-01 2.04371485e-01] [8.14082645e-01 8.33357944e-01 2.04371485e-01] [6.67037664e-01 1.67650011e-01 7.84980969e-01] [6.67037664e-01 8.32349989e-01 7.84980969e-01] [1.67037664e-01 6.67650011e-01 7.84980969e-01] [1.67037664e-01 3.32349989e-01 7.84980969e-01] [3.13515885e-01 1.61159074e-01 2.05812468e-01] [3.13515885e-01 8.38840926e-01 2.05812468e-01] [8.13515885e-01 6.61159074e-01 2.05812468e-01] [8.13515885e-01 3.38840926e-01 2.05812468e-01] [5.46914327e-01 7.53444682e-01 5.31553897e-02] [5.46914327e-01 2.46555318e-01 5.31553897e-02] [4.69143272e-02 2.53444682e-01 5.31553897e-02] [4.69143272e-02 7.46555318e-01 5.31553897e-02] [3.23366883e-01 2.47481220e-01 9.44062289e-01] [3.23366883e-01 7.52518780e-01 9.44062289e-01] [8.23366883e-01 7.47481220e-01 9.44062289e-01] [8.23366883e-01 2.52518780e-01 9.44062289e-01] [2.06298447e-01 1.13776290e-01 5.01866600e-01] [2.06298447e-01 8.86223710e-01 5.01866600e-01] [7.06298447e-01 6.13776290e-01 5.01866600e-01] [7.06298447e-01 3.86223710e-01 5.01866600e-01] [6.60483270e-01 6.60247053e-01 8.00381360e-01] [6.60483270e-01 3.39752947e-01 8.00381360e-01] [1.60483270e-01 1.60247053e-01 8.00381360e-01] [1.60483270e-01 8.39752947e-01 8.00381360e-01] [6.73763253e-01 7.48773391e-01 8.93216521e-01] [6.73763253e-01 2.51226609e-01 8.93216521e-01] [1.73763253e-01 2.48773391e-01 8.93216521e-01] [1.73763253e-01 7.51226609e-01 8.93216521e-01] [1.96165706e-01 1.01322975e-01 3.23744572e-01] [1.96165706e-01 8.98677025e-01 3.23744572e-01] [6.96165706e-01 6.01322975e-01 3.23744572e-01] [6.96165706e-01 3.98677025e-01 3.23744572e-01] [6.05570844e-01 6.01158192e-01 6.77852317e-01] [6.05570844e-01 3.98841808e-01 6.77852317e-01] [1.05570844e-01 1.01158192e-01 6.77852317e-01] [1.05570844e-01 8.98841808e-01 6.77852317e-01] [3.72586864e-01 7.53162576e-01 1.04155100e-01] [3.72586864e-01 2.46837424e-01 1.04155100e-01] [8.72586864e-01 2.53162576e-01 1.04155100e-01] [8.72586864e-01 7.46837424e-01 1.04155100e-01] [7.75648381e-01 1.00003531e-01 6.74495888e-01] [7.75648381e-01 8.99996469e-01 6.74495888e-01] [2.75648381e-01 6.00003531e-01 6.74495888e-01] [2.75648381e-01 3.99996469e-01 6.74495888e-01] [8.66748410e-01 9.98707148e-02 3.17857793e-01] [8.66748410e-01 9.00129285e-01 3.17857793e-01] [3.66748410e-01 5.99870715e-01 3.17857793e-01] [3.66748410e-01 4.00129285e-01 3.17857793e-01]] cellpar = Cell([[9.510833242085905, 2.442941685025953e-20, 0.07717176861994425], [1.0487807177301108e-19, 15.30721268111421, 8.316608941053528e-19], [2.238864039226699, 3.353903343803711e-19, 8.558959358313665]]) forces = [[-5.12221154e-09 -1.21697894e-28 -2.85380467e-09] [-5.12221154e-09 -1.21697894e-28 -2.85380467e-09] [-3.79726820e-09 1.14240346e-28 3.18180856e-09] [-3.79726820e-09 1.14240346e-28 3.18180856e-09] [ 7.45478053e-09 6.83492042e-29 1.33525986e-09] [ 7.45478053e-09 6.83492042e-29 1.33525986e-09] [ 1.41171051e-09 1.03110642e-28 2.58904802e-09] [ 1.41171051e-09 1.03110642e-28 2.58904802e-09] [ 1.49713711e-09 2.93877510e-09 1.48400500e-09] [ 1.49713711e-09 -2.93877510e-09 1.48400500e-09] [ 1.49713711e-09 2.93877510e-09 1.48400500e-09] [ 1.49713711e-09 -2.93877510e-09 1.48400500e-09] [-2.46874999e-09 -3.13563076e-09 1.22298385e-09] [-2.46874999e-09 3.13563076e-09 1.22298385e-09] [-2.46874999e-09 -3.13563076e-09 1.22298385e-09] [-2.46874999e-09 3.13563076e-09 1.22298385e-09] [-1.15282624e-09 -4.64257734e-09 -5.41056504e-09] [-1.15282624e-09 4.64257734e-09 -5.41056504e-09] [-1.15282624e-09 -4.64257734e-09 -5.41056504e-09] [-1.15282624e-09 4.64257734e-09 -5.41056504e-09] [ 4.52852595e-09 1.36804459e-09 -3.95928769e-11] [ 4.52852595e-09 -1.36804459e-09 -3.95928769e-11] [ 4.52852595e-09 1.36804459e-09 -3.95928769e-11] [ 4.52852595e-09 -1.36804459e-09 -3.95928769e-11] [-2.16860102e-09 1.55465166e-09 2.09826809e-09] [-2.16860102e-09 -1.55465166e-09 2.09826809e-09] [-2.16860102e-09 1.55465166e-09 2.09826809e-09] [-2.16860102e-09 -1.55465166e-09 2.09826809e-09] [-1.13467996e-10 1.61861670e-09 2.26005910e-09] [-1.13467996e-10 -1.61861670e-09 2.26005910e-09] [-1.13467996e-10 1.61861670e-09 2.26005910e-09] [-1.13467996e-10 -1.61861670e-09 2.26005910e-09] [-7.94915976e-10 -1.63011358e-09 2.94292178e-11] [-7.94915976e-10 1.63011358e-09 2.94292178e-11] [-7.94915976e-10 -1.63011358e-09 2.94292178e-11] [-7.94915976e-10 1.63011358e-09 2.94292178e-11] [-9.96832509e-12 1.31148938e-09 -2.20896872e-09] [-9.96832509e-12 -1.31148938e-09 -2.20896872e-09] [-9.96832509e-12 1.31148938e-09 -2.20896872e-09] [-9.96832509e-12 -1.31148938e-09 -2.20896872e-09] [ 4.39539319e-09 2.61140477e-10 -1.31558518e-09] [ 4.39539319e-09 -2.61140477e-10 -1.31558518e-09] [ 4.39539319e-09 2.61140477e-10 -1.31558518e-09] [ 4.39539319e-09 -2.61140477e-10 -1.31558518e-09] [-1.71085093e-09 1.50797736e-09 -1.27359098e-09] [-1.71085093e-09 -1.50797736e-09 -1.27359098e-09] [-1.71085093e-09 1.50797736e-09 -1.27359098e-09] [-1.71085093e-09 -1.50797736e-09 -1.27359098e-09] [-1.43122254e-09 -1.64432372e-09 7.37963507e-10] [-1.43122254e-09 1.64432372e-09 7.37963507e-10] [-1.43122254e-09 -1.64432372e-09 7.37963507e-10] [-1.43122254e-09 1.64432372e-09 7.37963507e-10] [-2.22038252e-09 1.86354168e-10 6.42235955e-10] [-2.22038252e-09 -1.86354168e-10 6.42235955e-10] [-2.22038252e-09 1.86354168e-10 6.42235955e-10] [-2.22038252e-09 -1.86354168e-10 6.42235955e-10] [ 3.20260143e-09 -1.63753844e-10 -1.22284294e-09] [ 3.20260143e-09 1.63753844e-10 -1.22284294e-09] [ 3.20260143e-09 -1.63753844e-10 -1.22284294e-09] [ 3.20260143e-09 1.63753844e-10 -1.22284294e-09] [-1.28900936e-10 1.29290945e-09 -2.14265343e-09] [-1.28900936e-10 -1.29290945e-09 -2.14265343e-09] [-1.28900936e-10 1.29290945e-09 -2.14265343e-09] [-1.28900936e-10 -1.29290945e-09 -2.14265343e-09] [-1.72638581e-10 2.51212752e-09 1.71631434e-09] [-1.72638581e-10 -2.51212752e-09 1.71631434e-09] [-1.72638581e-10 2.51212752e-09 1.71631434e-09] [-1.72638581e-10 -2.51212752e-09 1.71631434e-09] [-1.22464122e-09 -7.02020157e-10 1.29638253e-09] [-1.22464122e-09 7.02020157e-10 1.29638253e-09] [-1.22464122e-09 -7.02020157e-10 1.29638253e-09] [-1.22464122e-09 7.02020157e-10 1.29638253e-09]] stress = [-2.15359895e-11 4.26582250e-11 8.61575876e-12 -1.96877795e-31 1.35027208e-11 8.75153516e-31] energy per atom = -8.981242490988281 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0