element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP72_180_4k_gik Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['17.3663', '0.74930757', '0.62019243', '0.56290899', '0.59519098', '0.065450774', '0.065991815', '0.53834361', '0.18145292', '0.081814942', '0.63779502', '0.93361528', '0.073738267', '0.43168731', '0.1780454', '0.24295717', '0.43977424', '0.1636624', '0.11714026'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.06545077 0.47025979 0.73265848] [0.18145292 0.64310931 0.74848161] [0.93361528 0.29582026 0.74040493] [0.1780454 0.74635809 0.90962384] [0.37980757 0. 0. ] [0.56290899 0.12581798 0. ] [0.1636624 0.72388816 0.78380693]] spacegroup = 180 cell = [[17.3663, 0, 0], [-8.68315, 15.039656969742, 0], [0, 0, 13.0127]] ========================================= Step Time Energy fmax BFGS: 0 09:17:32 -428.744755 6.130782 BFGS: 1 09:17:32 -442.696173 15.593533 BFGS: 2 09:17:32 -432.774305 91.772396 BFGS: 3 09:17:32 -438.505286 23.626959 BFGS: 4 09:17:32 -442.713335 16.747828 BFGS: 5 09:17:32 -445.707554 8.010259 BFGS: 6 09:17:32 -435.906552 47.651545 BFGS: 7 09:17:32 -446.765395 2.279354 BFGS: 8 09:17:32 -446.685740 2.460191 BFGS: 9 09:17:32 -446.921629 2.646814 BFGS: 10 09:17:32 -443.760796 28.666169 BFGS: 11 09:17:32 -447.150956 1.997556 BFGS: 12 09:17:32 -447.326782 2.292113 BFGS: 13 09:17:32 -447.657236 8.738790 BFGS: 14 09:17:33 -447.658569 2.915902 BFGS: 15 09:17:33 -447.839455 3.293985 BFGS: 16 09:17:33 -447.905814 9.103875 BFGS: 17 09:17:33 -448.052125 2.660305 BFGS: 18 09:17:33 -448.125829 1.858639 BFGS: 19 09:17:33 -448.258771 1.909979 BFGS: 20 09:17:33 -448.372717 3.349982 BFGS: 21 09:17:33 -448.498361 4.091601 BFGS: 22 09:17:33 -448.631494 4.406674 BFGS: 23 09:17:33 -448.764969 4.476642 BFGS: 24 09:17:33 -448.888564 4.424539 BFGS: 25 09:17:33 -449.004657 4.300822 BFGS: 26 09:17:33 -449.111199 4.220810 BFGS: 27 09:17:33 -449.211255 4.246031 BFGS: 28 09:17:34 -449.303438 4.111355 BFGS: 29 09:17:34 -449.388020 3.973201 BFGS: 30 09:17:34 -449.466511 3.819321 BFGS: 31 09:17:34 -449.540283 3.666777 BFGS: 32 09:17:34 -449.610689 3.521358 BFGS: 33 09:17:34 -449.678889 3.386377 BFGS: 34 09:17:34 -449.745782 3.259834 BFGS: 35 09:17:34 -449.812060 3.135332 BFGS: 36 09:17:34 -449.877832 2.981224 BFGS: 37 09:17:34 -449.943563 2.841331 BFGS: 38 09:17:35 -450.009670 2.672731 BFGS: 39 09:17:35 -450.076498 2.590932 BFGS: 40 09:17:35 -450.144583 2.594657 BFGS: 41 09:17:35 -450.214525 2.601975 BFGS: 42 09:17:35 -450.286871 2.629866 BFGS: 43 09:17:35 -450.361469 2.688573 BFGS: 44 09:17:35 -450.443005 2.743889 BFGS: 45 09:17:35 -450.527732 2.740463 BFGS: 46 09:17:35 -450.604359 2.497871 BFGS: 47 09:17:35 -450.707983 1.597567 BFGS: 48 09:17:35 -450.897963 2.672331 BFGS: 49 09:17:35 -451.068329 3.001788 BFGS: 50 09:17:36 -451.284569 4.527682 BFGS: 51 09:17:36 -451.442510 3.343927 BFGS: 52 09:17:36 -451.716919 1.655002 BFGS: 53 09:17:36 -451.913490 1.581857 BFGS: 54 09:17:36 -452.043989 2.495366 BFGS: 55 09:17:36 -452.158607 3.012221 BFGS: 56 09:17:36 -452.266536 2.992664 BFGS: 57 09:17:36 -452.368291 2.860213 BFGS: 58 09:17:36 -452.464591 2.560963 BFGS: 59 09:17:36 -452.556713 2.253379 BFGS: 60 09:17:36 -452.643549 1.861215 BFGS: 61 09:17:36 -452.721558 1.449355 BFGS: 62 09:17:36 -452.783523 0.888361 BFGS: 63 09:17:36 -452.822625 1.082296 BFGS: 64 09:17:37 -452.835293 1.488190 BFGS: 65 09:17:37 -452.852902 1.235193 BFGS: 66 09:17:37 -452.872607 1.550297 BFGS: 67 09:17:37 -452.897903 1.293860 BFGS: 68 09:17:37 -452.925756 0.780651 BFGS: 69 09:17:37 -452.949368 0.746798 BFGS: 70 09:17:37 -452.971770 0.725447 BFGS: 71 09:17:37 -452.993490 0.664026 BFGS: 72 09:17:37 -453.014570 0.577050 BFGS: 73 09:17:37 -453.034914 0.495720 BFGS: 74 09:17:37 -453.054418 0.571157 BFGS: 75 09:17:37 -453.073021 0.623394 BFGS: 76 09:17:38 -453.090692 0.656496 BFGS: 77 09:17:38 -453.107409 0.671444 BFGS: 78 09:17:38 -453.123134 0.666762 BFGS: 79 09:17:38 -453.137795 0.642060 BFGS: 80 09:17:38 -453.151275 0.684323 BFGS: 81 09:17:38 -453.163409 0.714386 BFGS: 82 09:17:38 -453.174008 0.719002 BFGS: 83 09:17:38 -453.181481 0.669044 BFGS: 84 09:17:38 -453.187867 0.562152 BFGS: 85 09:17:38 -453.196853 0.511992 BFGS: 86 09:17:39 -453.203534 0.525564 BFGS: 87 09:17:39 -453.207724 0.313651 BFGS: 88 09:17:39 -453.210033 0.205209 BFGS: 89 09:17:39 -453.212638 0.289993 BFGS: 90 09:17:39 -453.215848 0.508313 BFGS: 91 09:17:39 -453.218690 0.330643 BFGS: 92 09:17:39 -453.220114 0.170635 BFGS: 93 09:17:39 -453.220597 0.185524 BFGS: 94 09:17:39 -453.220736 0.165424 BFGS: 95 09:17:39 -453.221013 0.126927 BFGS: 96 09:17:40 -453.221345 0.120056 BFGS: 97 09:17:40 -453.221791 0.102905 BFGS: 98 09:17:40 -453.222066 0.085125 BFGS: 99 09:17:40 -453.222153 0.082355 BFGS: 100 09:17:40 -453.222165 0.103846 BFGS: 101 09:17:40 -453.222170 0.117206 BFGS: 102 09:17:40 -453.222210 0.105214 BFGS: 103 09:17:40 -453.222318 0.064738 BFGS: 104 09:17:40 -453.222466 0.029317 BFGS: 105 09:17:40 -453.222599 0.028371 BFGS: 106 09:17:40 -453.222710 0.018816 BFGS: 107 09:17:40 -453.222779 0.014005 BFGS: 108 09:17:40 -453.222783 0.008979 BFGS: 109 09:17:41 -453.222748 0.007876 BFGS: 110 09:17:41 -453.222714 0.007639 BFGS: 111 09:17:41 -453.222689 0.007178 BFGS: 112 09:17:41 -453.222668 0.006536 BFGS: 113 09:17:41 -453.222653 0.012726 BFGS: 114 09:17:41 -453.222654 0.023830 BFGS: 115 09:17:41 -453.222700 0.039681 BFGS: 116 09:17:41 -453.222821 0.055180 BFGS: 117 09:17:41 -453.223008 0.060771 BFGS: 118 09:17:42 -453.223220 0.053294 BFGS: 119 09:17:42 -453.223473 0.052470 BFGS: 120 09:17:42 -453.223860 0.061218 BFGS: 121 09:17:42 -453.224216 0.070435 BFGS: 122 09:17:42 -453.224570 0.077563 BFGS: 123 09:17:42 -453.224927 0.082296 BFGS: 124 09:17:42 -453.225288 0.085587 BFGS: 125 09:17:42 -453.225653 0.087924 BFGS: 126 09:17:42 -453.226020 0.089583 BFGS: 127 09:17:42 -453.226389 0.090734 BFGS: 128 09:17:42 -453.226759 0.091490 BFGS: 129 09:17:42 -453.227129 0.091931 BFGS: 130 09:17:42 -453.227499 0.092114 BFGS: 131 09:17:42 -453.227868 0.092082 BFGS: 132 09:17:42 -453.228236 0.091871 BFGS: 133 09:17:42 -453.228603 0.091507 BFGS: 134 09:17:42 -453.228968 0.091014 BFGS: 135 09:17:42 -453.229330 0.090409 BFGS: 136 09:17:43 -453.229690 0.089709 BFGS: 137 09:17:43 -453.230048 0.088926 BFGS: 138 09:17:43 -453.230402 0.088072 BFGS: 139 09:17:43 -453.230753 0.087156 BFGS: 140 09:17:43 -453.231100 0.086187 BFGS: 141 09:17:43 -453.231444 0.085172 BFGS: 142 09:17:43 -453.231784 0.084116 BFGS: 143 09:17:43 -453.232121 0.083030 BFGS: 144 09:17:43 -453.232453 0.082481 BFGS: 145 09:17:43 -453.232782 0.081869 BFGS: 146 09:17:43 -453.233106 0.081202 BFGS: 147 09:17:43 -453.233426 0.080486 BFGS: 148 09:17:43 -453.233742 0.079724 BFGS: 149 09:17:43 -453.234053 0.078922 BFGS: 150 09:17:43 -453.234361 0.078084 BFGS: 151 09:17:43 -453.234664 0.077211 BFGS: 152 09:17:44 -453.234962 0.076307 BFGS: 153 09:17:44 -453.235256 0.075375 BFGS: 154 09:17:44 -453.235546 0.074417 BFGS: 155 09:17:44 -453.235831 0.073434 BFGS: 156 09:17:44 -453.236111 0.072427 BFGS: 157 09:17:44 -453.236387 0.071400 BFGS: 158 09:17:44 -453.236658 0.070352 BFGS: 159 09:17:44 -453.236925 0.069286 BFGS: 160 09:17:44 -453.237187 0.068201 BFGS: 161 09:17:44 -453.237445 0.067099 BFGS: 162 09:17:44 -453.237698 0.065981 BFGS: 163 09:17:44 -453.237946 0.064848 BFGS: 164 09:17:44 -453.238190 0.063700 BFGS: 165 09:17:45 -453.238429 0.062539 BFGS: 166 09:17:45 -453.238664 0.061364 BFGS: 167 09:17:45 -453.238893 0.060177 BFGS: 168 09:17:45 -453.239119 0.058978 BFGS: 169 09:17:45 -453.239339 0.057767 BFGS: 170 09:17:45 -453.239555 0.056546 BFGS: 171 09:17:45 -453.239766 0.055314 BFGS: 172 09:17:45 -453.239972 0.054074 BFGS: 173 09:17:45 -453.240174 0.052824 BFGS: 174 09:17:45 -453.240371 0.051565 BFGS: 175 09:17:45 -453.240563 0.050299 BFGS: 176 09:17:45 -453.240751 0.049026 BFGS: 177 09:17:45 -453.240934 0.047746 BFGS: 178 09:17:45 -453.241112 0.046459 BFGS: 179 09:17:46 -453.241286 0.045168 BFGS: 180 09:17:46 -453.241455 0.043870 BFGS: 181 09:17:46 -453.241619 0.042572 BFGS: 182 09:17:46 -453.241779 0.041261 BFGS: 183 09:17:46 -453.241934 0.039966 BFGS: 184 09:17:47 -453.242084 0.038627 BFGS: 185 09:17:47 -453.242230 0.037382 BFGS: 186 09:17:47 -453.242371 0.035912 BFGS: 187 09:17:47 -453.242508 0.034975 BFGS: 188 09:17:47 -453.242640 0.032742 BFGS: 189 09:17:47 -453.242766 0.033644 BFGS: 190 09:17:47 -453.242890 0.027827 BFGS: 191 09:17:48 -453.243007 0.031335 BFGS: 192 09:17:48 -453.243121 0.027624 BFGS: 193 09:17:48 -453.243230 0.027505 BFGS: 194 09:17:49 -453.243334 0.025892 BFGS: 195 09:17:49 -453.243434 0.024923 BFGS: 196 09:17:49 -453.243530 0.023658 BFGS: 197 09:17:49 -453.243620 0.022534 BFGS: 198 09:17:49 -453.243707 0.021339 BFGS: 199 09:17:49 -453.243789 0.020185 BFGS: 200 09:17:50 -453.243866 0.019013 BFGS: 201 09:17:50 -453.243940 0.017859 BFGS: 202 09:17:50 -453.244008 0.016704 BFGS: 203 09:17:50 -453.244073 0.015563 BFGS: 204 09:17:50 -453.244133 0.014428 BFGS: 205 09:17:50 -453.244189 0.013308 BFGS: 206 09:17:50 -453.244241 0.012207 BFGS: 207 09:17:50 -453.244288 0.011225 BFGS: 208 09:17:51 -453.244331 0.010693 BFGS: 209 09:17:51 -453.244370 0.010425 BFGS: 210 09:17:51 -453.244406 0.010159 BFGS: 211 09:17:51 -453.244437 0.009893 BFGS: 212 09:17:51 -453.244464 0.009618 BFGS: 213 09:17:51 -453.244487 0.009329 BFGS: 214 09:17:51 -453.244506 0.009015 BFGS: 215 09:17:51 -453.244522 0.008667 BFGS: 216 09:17:52 -453.244534 0.008266 BFGS: 217 09:17:52 -453.244543 0.007795 BFGS: 218 09:17:52 -453.244548 0.007212 BFGS: 219 09:17:52 -453.244551 0.006467 BFGS: 220 09:17:52 -453.244551 0.005957 BFGS: 221 09:17:53 -453.244553 0.005111 BFGS: 222 09:17:53 -453.244557 0.003962 BFGS: 223 09:17:53 -453.244567 0.001119 BFGS: 224 09:17:53 -453.244574 0.001056 BFGS: 225 09:17:53 -453.244576 0.001556 BFGS: 226 09:17:53 -453.244575 0.000200 BFGS: 227 09:17:53 -453.244575 0.000176 BFGS: 228 09:17:54 -453.244576 0.000103 BFGS: 229 09:17:54 -453.244576 0.000060 BFGS: 230 09:17:54 -453.244576 0.000015 BFGS: 231 09:17:54 -453.244576 0.000003 BFGS: 232 09:17:54 -453.244576 0.000001 BFGS: 233 09:17:54 -453.244576 0.000000 BFGS: 234 09:17:54 -453.244576 0.000000 BFGS: 235 09:17:54 -453.244576 0.000000 BFGS: 236 09:17:55 -453.244576 0.000000 BFGS: 237 09:17:55 -453.244576 0.000000 BFGS: 238 09:17:55 -453.244576 0.000000 BFGS: 239 09:17:55 -453.244576 0.000000 BFGS: 240 09:17:55 -453.244576 0.000000 BFGS: 241 09:17:55 -453.244576 0.000000 Minimization converged after 241 steps. Maximum force component: 5.746056411879026e-09 eV/Angstrom Maximum stress component: 1.4710565627008242e-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 = [[6.78489590e-02 4.72634198e-01 7.18134701e-01] [5.27365802e-01 5.95214761e-01 3.84801367e-01] [4.04785239e-01 9.32151041e-01 5.14680339e-02] [9.32151041e-01 5.27365802e-01 7.18134701e-01] [4.72634198e-01 4.04785239e-01 3.84801367e-01] [5.95214761e-01 6.78489590e-02 5.14680339e-02] [4.72634198e-01 6.78489590e-02 9.48531966e-01] [5.95214761e-01 5.27365802e-01 2.81865299e-01] [9.32151041e-01 4.04785239e-01 6.15198633e-01] [5.27365802e-01 9.32151041e-01 9.48531966e-01] [4.04785239e-01 4.72634198e-01 2.81865299e-01] [6.78489590e-02 5.95214761e-01 6.15198633e-01] [1.82434107e-01 6.40783291e-01 7.43273465e-01] [3.59216709e-01 5.41650816e-01 4.09940132e-01] [4.58349184e-01 8.17565893e-01 7.66067985e-02] [8.17565893e-01 3.59216709e-01 7.43273465e-01] [6.40783291e-01 4.58349184e-01 4.09940132e-01] [5.41650816e-01 1.82434107e-01 7.66067985e-02] [6.40783291e-01 1.82434107e-01 9.23393201e-01] [5.41650816e-01 3.59216709e-01 2.56726535e-01] [8.17565893e-01 4.58349184e-01 5.90059868e-01] [3.59216709e-01 8.17565893e-01 9.23393201e-01] [4.58349184e-01 6.40783291e-01 2.56726535e-01] [1.82434107e-01 5.41650816e-01 5.90059868e-01] [9.37698885e-01 3.05426055e-01 7.38002445e-01] [6.94573945e-01 6.32272830e-01 4.04669112e-01] [3.67727170e-01 6.23011151e-02 7.13357785e-02] [6.23011151e-02 6.94573945e-01 7.38002445e-01] [3.05426055e-01 3.67727170e-01 4.04669112e-01] [6.32272830e-01 9.37698885e-01 7.13357785e-02] [3.05426055e-01 9.37698885e-01 9.28664222e-01] [6.32272830e-01 6.94573945e-01 2.61997555e-01] [6.23011151e-02 3.67727170e-01 5.95330888e-01] [6.94573945e-01 6.23011151e-02 9.28664222e-01] [3.67727170e-01 3.05426055e-01 2.61997555e-01] [9.37698885e-01 6.32272830e-01 5.95330888e-01] [1.83408333e-01 7.49156217e-01 8.89621567e-01] [2.50843783e-01 4.34252115e-01 5.56288234e-01] [5.65747885e-01 8.16591667e-01 2.22954900e-01] [8.16591667e-01 2.50843783e-01 8.89621567e-01] [7.49156217e-01 5.65747885e-01 5.56288234e-01] [4.34252115e-01 1.83408333e-01 2.22954900e-01] [7.49156217e-01 1.83408333e-01 7.77045100e-01] [4.34252115e-01 2.50843783e-01 1.10378433e-01] [8.16591667e-01 5.65747885e-01 4.43711766e-01] [2.50843783e-01 8.16591667e-01 7.77045100e-01] [5.65747885e-01 7.49156217e-01 1.10378433e-01] [1.83408333e-01 4.34252115e-01 4.43711766e-01] [3.82811411e-01 5.90557631e-17 1.00000000e+00] [1.00000000e+00 3.82811411e-01 6.66666667e-01] [6.17188589e-01 6.17188589e-01 3.33333333e-01] [6.17188589e-01 5.90557631e-17 1.00000000e+00] [1.00000000e+00 6.17188589e-01 6.66666667e-01] [3.82811411e-01 3.82811411e-01 3.33333333e-01] [5.64860990e-01 1.29721979e-01 1.00000000e+00] [8.70278021e-01 4.35139010e-01 6.66666667e-01] [5.64860990e-01 4.35139010e-01 3.33333333e-01] [4.35139010e-01 8.70278021e-01 1.00000000e+00] [1.29721979e-01 5.64860990e-01 6.66666667e-01] [4.35139010e-01 5.64860990e-01 3.33333333e-01] [1.55586108e-01 7.11765432e-01 7.78596102e-01] [2.88234568e-01 4.43820676e-01 4.45262769e-01] [5.56179324e-01 8.44413892e-01 1.11929436e-01] [8.44413892e-01 2.88234568e-01 7.78596102e-01] [7.11765432e-01 5.56179324e-01 4.45262769e-01] [4.43820676e-01 1.55586108e-01 1.11929436e-01] [7.11765432e-01 1.55586108e-01 8.88070564e-01] [4.43820676e-01 2.88234568e-01 2.21403898e-01] [8.44413892e-01 5.56179324e-01 5.54737231e-01] [2.88234568e-01 8.44413892e-01 8.88070564e-01] [5.56179324e-01 7.11765432e-01 2.21403898e-01] [1.55586108e-01 4.43820676e-01 5.54737231e-01]] cellpar = Cell([[17.74870260829316, 9.267265939977701e-17, -2.0069037566456298e-36], [-8.87435130414658, 15.370827342996938, 6.586195213513123e-37], [-1.2295908796287596e-35, -3.5663994689771343e-35, 14.32302327015518]]) forces = [[ 1.01687855e-10 -5.84867463e-10 -1.19070661e-10] [ 4.55666154e-10 3.80497997e-10 -1.19070661e-10] [-5.57354009e-10 2.04369466e-10 -1.19070661e-10] [-1.01687855e-10 5.84867463e-10 -1.19070661e-10] [-4.55666154e-10 -3.80497997e-10 -1.19070661e-10] [ 5.57354009e-10 -2.04369466e-10 -1.19070661e-10] [-5.57354009e-10 -2.04369466e-10 1.19070661e-10] [ 1.01687855e-10 5.84867463e-10 1.19070661e-10] [ 4.55666154e-10 -3.80497997e-10 1.19070661e-10] [ 5.57354009e-10 2.04369466e-10 1.19070661e-10] [-1.01687855e-10 -5.84867463e-10 1.19070661e-10] [-4.55666154e-10 3.80497997e-10 1.19070661e-10] [ 1.09112332e-09 1.20170671e-09 9.32644581e-10] [-1.58627020e-09 3.44087163e-10 9.32644581e-10] [ 4.95146876e-10 -1.54579387e-09 9.32644581e-10] [-1.09112332e-09 -1.20170671e-09 9.32644581e-10] [ 1.58627020e-09 -3.44087163e-10 9.32644581e-10] [-4.95146876e-10 1.54579387e-09 9.32644581e-10] [ 4.95146876e-10 1.54579387e-09 -9.32644581e-10] [ 1.09112332e-09 -1.20170671e-09 -9.32644581e-10] [-1.58627020e-09 -3.44087163e-10 -9.32644581e-10] [-4.95146876e-10 -1.54579387e-09 -9.32644581e-10] [-1.09112332e-09 1.20170671e-09 -9.32644581e-10] [ 1.58627020e-09 3.44087163e-10 -9.32644581e-10] [-4.34120598e-10 -6.77820221e-10 6.12829064e-10] [ 8.04069830e-10 -3.70493554e-11 6.12829064e-10] [-3.69949232e-10 7.14869577e-10 6.12829064e-10] [ 4.34120598e-10 6.77820221e-10 6.12829064e-10] [-8.04069830e-10 3.70493554e-11 6.12829064e-10] [ 3.69949232e-10 -7.14869577e-10 6.12829064e-10] [-3.69949232e-10 -7.14869577e-10 -6.12829064e-10] [-4.34120598e-10 6.77820221e-10 -6.12829064e-10] [ 8.04069830e-10 3.70493554e-11 -6.12829064e-10] [ 3.69949232e-10 7.14869577e-10 -6.12829064e-10] [ 4.34120598e-10 -6.77820221e-10 -6.12829064e-10] [-8.04069830e-10 -3.70493554e-11 -6.12829064e-10] [ 1.99012815e-10 5.05832330e-11 -6.08044359e-10] [-1.43312772e-10 1.47058537e-10 -6.08044359e-10] [-5.57000426e-11 -1.97641770e-10 -6.08044359e-10] [-1.99012815e-10 -5.05832330e-11 -6.08044359e-10] [ 1.43312772e-10 -1.47058537e-10 -6.08044359e-10] [ 5.57000426e-11 1.97641770e-10 -6.08044359e-10] [-5.57000426e-11 1.97641770e-10 6.08044359e-10] [ 1.99012815e-10 -5.05832330e-11 6.08044359e-10] [-1.43312772e-10 -1.47058537e-10 6.08044359e-10] [ 5.57000426e-11 -1.97641770e-10 6.08044359e-10] [-1.99012815e-10 5.05832330e-11 6.08044359e-10] [ 1.43312772e-10 1.47058537e-10 6.08044359e-10] [-5.74605641e-09 -2.89676195e-26 6.49725360e-46] [ 2.87302821e-09 -4.97623082e-09 -4.82085252e-28] [ 2.87302821e-09 4.97623082e-09 -4.36500484e-46] [ 5.74605641e-09 3.00023241e-26 -1.92834101e-27] [-2.87302821e-09 4.97623082e-09 -9.64170505e-28] [-2.87302821e-09 -4.97623082e-09 4.36500484e-46] [-1.39309310e-25 4.71421117e-09 -1.05759600e-46] [-4.08262663e-09 -2.35710559e-09 9.64170505e-28] [ 4.08262663e-09 -2.35710559e-09 -4.08756124e-46] [ 5.52899616e-25 -4.71421117e-09 1.92834101e-27] [ 4.08262663e-09 2.35710559e-09 -4.82085252e-28] [-4.08262663e-09 2.35710559e-09 -1.92834101e-27] [-2.24438040e-09 -2.36177961e-09 -1.84760735e-09] [ 3.16755134e-09 -7.62800634e-10 -1.84760735e-09] [-9.23170942e-10 3.12458024e-09 -1.84760735e-09] [ 2.24438040e-09 2.36177961e-09 -1.84760735e-09] [-3.16755134e-09 7.62800634e-10 -1.84760735e-09] [ 9.23170942e-10 -3.12458024e-09 -1.84760735e-09] [-9.23170942e-10 -3.12458024e-09 1.84760735e-09] [-2.24438040e-09 2.36177961e-09 1.84760735e-09] [ 3.16755134e-09 7.62800634e-10 1.84760735e-09] [ 9.23170942e-10 3.12458024e-09 1.84760735e-09] [ 2.24438040e-09 -2.36177961e-09 1.84760735e-09] [-3.16755134e-09 -7.62800634e-10 1.84760735e-09]] stress = [-1.47105656e-11 -1.47105656e-11 5.72930136e-12 1.52882300e-31 2.64799911e-31 -7.66513849e-27] energy per atom = -6.199056934687885 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0