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 14:36:35 -428.744755 6.130782 BFGS: 1 14:36:35 -442.696173 15.593533 BFGS: 2 14:36:35 -432.774305 91.772396 BFGS: 3 14:36:35 -438.505286 23.626959 BFGS: 4 14:36:35 -442.713335 16.747828 BFGS: 5 14:36:35 -445.707554 8.010259 BFGS: 6 14:36:35 -435.906552 47.651545 BFGS: 7 14:36:35 -446.765395 2.279354 BFGS: 8 14:36:35 -446.685740 2.460191 BFGS: 9 14:36:35 -446.921629 2.646814 BFGS: 10 14:36:35 -443.760796 28.666169 BFGS: 11 14:36:35 -447.150956 1.997556 BFGS: 12 14:36:35 -447.326782 2.292113 BFGS: 13 14:36:35 -447.657236 8.738790 BFGS: 14 14:36:35 -447.658569 2.915902 BFGS: 15 14:36:35 -447.839455 3.293985 BFGS: 16 14:36:36 -447.905814 9.103875 BFGS: 17 14:36:36 -448.052125 2.660305 BFGS: 18 14:36:36 -448.125829 1.858639 BFGS: 19 14:36:36 -448.258771 1.909979 BFGS: 20 14:36:36 -448.372717 3.349982 BFGS: 21 14:36:36 -448.498361 4.091601 BFGS: 22 14:36:36 -448.631494 4.406674 BFGS: 23 14:36:36 -448.764969 4.476642 BFGS: 24 14:36:36 -448.888564 4.424539 BFGS: 25 14:36:36 -449.004657 4.300822 BFGS: 26 14:36:36 -449.111199 4.220810 BFGS: 27 14:36:36 -449.211255 4.246031 BFGS: 28 14:36:36 -449.303438 4.111355 BFGS: 29 14:36:36 -449.388020 3.973201 BFGS: 30 14:36:36 -449.466511 3.819321 BFGS: 31 14:36:36 -449.540283 3.666777 BFGS: 32 14:36:36 -449.610689 3.521358 BFGS: 33 14:36:36 -449.678889 3.386377 BFGS: 34 14:36:36 -449.745782 3.259834 BFGS: 35 14:36:36 -449.812060 3.135332 BFGS: 36 14:36:36 -449.877832 2.981224 BFGS: 37 14:36:36 -449.943563 2.841331 BFGS: 38 14:36:36 -450.009670 2.672731 BFGS: 39 14:36:36 -450.076498 2.590932 BFGS: 40 14:36:37 -450.144583 2.594657 BFGS: 41 14:36:37 -450.214525 2.601975 BFGS: 42 14:36:37 -450.286871 2.629866 BFGS: 43 14:36:37 -450.361469 2.688573 BFGS: 44 14:36:37 -450.443005 2.743889 BFGS: 45 14:36:37 -450.527732 2.740463 BFGS: 46 14:36:37 -450.604359 2.497871 BFGS: 47 14:36:37 -450.707983 1.597567 BFGS: 48 14:36:37 -450.897963 2.672331 BFGS: 49 14:36:37 -451.068329 3.001789 BFGS: 50 14:36:37 -451.284569 4.527682 BFGS: 51 14:36:37 -451.442510 3.343927 BFGS: 52 14:36:37 -451.716919 1.655001 BFGS: 53 14:36:37 -451.913490 1.581857 BFGS: 54 14:36:37 -452.043989 2.495366 BFGS: 55 14:36:37 -452.158607 3.012221 BFGS: 56 14:36:37 -452.266536 2.992664 BFGS: 57 14:36:37 -452.368291 2.860213 BFGS: 58 14:36:37 -452.464591 2.560963 BFGS: 59 14:36:37 -452.556713 2.253379 BFGS: 60 14:36:38 -452.643549 1.861215 BFGS: 61 14:36:38 -452.721558 1.449355 BFGS: 62 14:36:38 -452.783523 0.888361 BFGS: 63 14:36:38 -452.822625 1.082296 BFGS: 64 14:36:38 -452.835293 1.488190 BFGS: 65 14:36:38 -452.852902 1.235193 BFGS: 66 14:36:38 -452.872607 1.550297 BFGS: 67 14:36:38 -452.897903 1.293860 BFGS: 68 14:36:38 -452.925756 0.780651 BFGS: 69 14:36:39 -452.949368 0.746798 BFGS: 70 14:36:39 -452.971770 0.725447 BFGS: 71 14:36:39 -452.993490 0.664026 BFGS: 72 14:36:39 -453.014570 0.577050 BFGS: 73 14:36:39 -453.034914 0.495720 BFGS: 74 14:36:39 -453.054418 0.571157 BFGS: 75 14:36:39 -453.073021 0.623393 BFGS: 76 14:36:39 -453.090692 0.656496 BFGS: 77 14:36:39 -453.107409 0.671444 BFGS: 78 14:36:40 -453.123134 0.666762 BFGS: 79 14:36:40 -453.137795 0.642060 BFGS: 80 14:36:40 -453.151275 0.684323 BFGS: 81 14:36:40 -453.163409 0.714386 BFGS: 82 14:36:40 -453.174008 0.719002 BFGS: 83 14:36:40 -453.181481 0.669044 BFGS: 84 14:36:40 -453.187867 0.562152 BFGS: 85 14:36:41 -453.196853 0.511992 BFGS: 86 14:36:41 -453.203534 0.525564 BFGS: 87 14:36:41 -453.207724 0.313651 BFGS: 88 14:36:41 -453.210033 0.205209 BFGS: 89 14:36:41 -453.212638 0.289993 BFGS: 90 14:36:41 -453.215848 0.508313 BFGS: 91 14:36:41 -453.218690 0.330643 BFGS: 92 14:36:41 -453.220114 0.170635 BFGS: 93 14:36:41 -453.220597 0.185524 BFGS: 94 14:36:41 -453.220736 0.165424 BFGS: 95 14:36:41 -453.221013 0.126928 BFGS: 96 14:36:41 -453.221345 0.120056 BFGS: 97 14:36:42 -453.221791 0.102905 BFGS: 98 14:36:42 -453.222066 0.085125 BFGS: 99 14:36:42 -453.222153 0.082355 BFGS: 100 14:36:42 -453.222165 0.103846 BFGS: 101 14:36:42 -453.222170 0.117206 BFGS: 102 14:36:42 -453.222210 0.105214 BFGS: 103 14:36:42 -453.222318 0.064737 BFGS: 104 14:36:42 -453.222466 0.029317 BFGS: 105 14:36:42 -453.222599 0.028371 BFGS: 106 14:36:42 -453.222710 0.018816 BFGS: 107 14:36:42 -453.222779 0.014005 BFGS: 108 14:36:42 -453.222783 0.008979 BFGS: 109 14:36:43 -453.222748 0.007876 BFGS: 110 14:36:43 -453.222714 0.007639 BFGS: 111 14:36:43 -453.222689 0.007178 BFGS: 112 14:36:43 -453.222668 0.006536 BFGS: 113 14:36:43 -453.222653 0.012726 BFGS: 114 14:36:43 -453.222654 0.023830 BFGS: 115 14:36:43 -453.222700 0.039681 BFGS: 116 14:36:43 -453.222821 0.055180 BFGS: 117 14:36:43 -453.223008 0.060771 BFGS: 118 14:36:43 -453.223220 0.053294 BFGS: 119 14:36:43 -453.223473 0.052470 BFGS: 120 14:36:44 -453.223860 0.061218 BFGS: 121 14:36:44 -453.224216 0.070435 BFGS: 122 14:36:44 -453.224570 0.077563 BFGS: 123 14:36:44 -453.224927 0.082296 BFGS: 124 14:36:44 -453.225288 0.085587 BFGS: 125 14:36:44 -453.225653 0.087924 BFGS: 126 14:36:44 -453.226020 0.089582 BFGS: 127 14:36:44 -453.226389 0.090734 BFGS: 128 14:36:44 -453.226759 0.091490 BFGS: 129 14:36:44 -453.227129 0.091931 BFGS: 130 14:36:45 -453.227499 0.092114 BFGS: 131 14:36:45 -453.227868 0.092082 BFGS: 132 14:36:45 -453.228236 0.091871 BFGS: 133 14:36:45 -453.228603 0.091507 BFGS: 134 14:36:45 -453.228968 0.091014 BFGS: 135 14:36:45 -453.229330 0.090409 BFGS: 136 14:36:45 -453.229690 0.089709 BFGS: 137 14:36:45 -453.230048 0.088926 BFGS: 138 14:36:45 -453.230402 0.088072 BFGS: 139 14:36:45 -453.230753 0.087156 BFGS: 140 14:36:45 -453.231100 0.086187 BFGS: 141 14:36:45 -453.231444 0.085172 BFGS: 142 14:36:45 -453.231784 0.084116 BFGS: 143 14:36:46 -453.232121 0.083030 BFGS: 144 14:36:46 -453.232453 0.082481 BFGS: 145 14:36:46 -453.232782 0.081869 BFGS: 146 14:36:46 -453.233106 0.081202 BFGS: 147 14:36:46 -453.233426 0.080486 BFGS: 148 14:36:46 -453.233742 0.079725 BFGS: 149 14:36:46 -453.234053 0.078923 BFGS: 150 14:36:46 -453.234361 0.078084 BFGS: 151 14:36:46 -453.234664 0.077211 BFGS: 152 14:36:46 -453.234962 0.076307 BFGS: 153 14:36:46 -453.235256 0.075375 BFGS: 154 14:36:46 -453.235546 0.074417 BFGS: 155 14:36:46 -453.235831 0.073434 BFGS: 156 14:36:46 -453.236111 0.072428 BFGS: 157 14:36:47 -453.236387 0.071400 BFGS: 158 14:36:47 -453.236658 0.070352 BFGS: 159 14:36:47 -453.236925 0.069286 BFGS: 160 14:36:47 -453.237187 0.068201 BFGS: 161 14:36:47 -453.237445 0.067099 BFGS: 162 14:36:47 -453.237698 0.065981 BFGS: 163 14:36:47 -453.237946 0.064848 BFGS: 164 14:36:47 -453.238190 0.063700 BFGS: 165 14:36:47 -453.238429 0.062539 BFGS: 166 14:36:47 -453.238664 0.061364 BFGS: 167 14:36:47 -453.238893 0.060177 BFGS: 168 14:36:47 -453.239119 0.058978 BFGS: 169 14:36:47 -453.239339 0.057767 BFGS: 170 14:36:47 -453.239555 0.056546 BFGS: 171 14:36:47 -453.239766 0.055315 BFGS: 172 14:36:48 -453.239972 0.054074 BFGS: 173 14:36:48 -453.240174 0.052824 BFGS: 174 14:36:48 -453.240371 0.051565 BFGS: 175 14:36:48 -453.240563 0.050299 BFGS: 176 14:36:48 -453.240751 0.049026 BFGS: 177 14:36:48 -453.240934 0.047746 BFGS: 178 14:36:48 -453.241112 0.046459 BFGS: 179 14:36:48 -453.241286 0.045167 BFGS: 180 14:36:48 -453.241455 0.043871 BFGS: 181 14:36:48 -453.241619 0.042569 BFGS: 182 14:36:48 -453.241779 0.041267 BFGS: 183 14:36:48 -453.241934 0.039954 BFGS: 184 14:36:48 -453.242084 0.038655 BFGS: 185 14:36:48 -453.242230 0.037318 BFGS: 186 14:36:48 -453.242371 0.036065 BFGS: 187 14:36:49 -453.242508 0.034608 BFGS: 188 14:36:49 -453.242640 0.033648 BFGS: 189 14:36:49 -453.242767 0.031449 BFGS: 190 14:36:49 -453.242889 0.032334 BFGS: 191 14:36:49 -453.243008 0.026423 BFGS: 192 14:36:49 -453.243121 0.030049 BFGS: 193 14:36:49 -453.243230 0.026363 BFGS: 194 14:36:49 -453.243334 0.026214 BFGS: 195 14:36:49 -453.243434 0.024637 BFGS: 196 14:36:49 -453.243530 0.023660 BFGS: 197 14:36:49 -453.243621 0.022415 BFGS: 198 14:36:49 -453.243707 0.021296 BFGS: 199 14:36:49 -453.243789 0.020116 BFGS: 200 14:36:49 -453.243866 0.018972 BFGS: 201 14:36:49 -453.243940 0.017814 BFGS: 202 14:36:49 -453.244008 0.016674 BFGS: 203 14:36:50 -453.244073 0.015534 BFGS: 204 14:36:50 -453.244133 0.014409 BFGS: 205 14:36:50 -453.244189 0.013292 BFGS: 206 14:36:50 -453.244241 0.012201 BFGS: 207 14:36:50 -453.244288 0.011222 BFGS: 208 14:36:50 -453.244331 0.010698 BFGS: 209 14:36:50 -453.244370 0.010433 BFGS: 210 14:36:50 -453.244406 0.010172 BFGS: 211 14:36:50 -453.244437 0.009908 BFGS: 212 14:36:50 -453.244464 0.009636 BFGS: 213 14:36:50 -453.244487 0.009348 BFGS: 214 14:36:50 -453.244506 0.009036 BFGS: 215 14:36:50 -453.244522 0.008687 BFGS: 216 14:36:50 -453.244534 0.008288 BFGS: 217 14:36:50 -453.244543 0.007812 BFGS: 218 14:36:51 -453.244548 0.007231 BFGS: 219 14:36:51 -453.244551 0.006472 BFGS: 220 14:36:51 -453.244551 0.005972 BFGS: 221 14:36:51 -453.244553 0.005081 BFGS: 222 14:36:51 -453.244557 0.004002 BFGS: 223 14:36:51 -453.244567 0.000969 BFGS: 224 14:36:51 -453.244574 0.001222 BFGS: 225 14:36:51 -453.244576 0.001405 BFGS: 226 14:36:51 -453.244575 0.000225 BFGS: 227 14:36:51 -453.244575 0.000176 BFGS: 228 14:36:51 -453.244576 0.000093 BFGS: 229 14:36:51 -453.244576 0.000054 BFGS: 230 14:36:51 -453.244576 0.000016 BFGS: 231 14:36:51 -453.244576 0.000005 BFGS: 232 14:36:51 -453.244576 0.000001 BFGS: 233 14:36:51 -453.244576 0.000000 BFGS: 234 14:36:52 -453.244576 0.000000 BFGS: 235 14:36:52 -453.244576 0.000000 BFGS: 236 14:36:52 -453.244576 0.000000 BFGS: 237 14:36:52 -453.244576 0.000000 BFGS: 238 14:36:52 -453.244576 0.000000 BFGS: 239 14:36:52 -453.244576 0.000000 BFGS: 240 14:36:52 -453.244576 0.000000 Minimization converged after 240 steps. Maximum force component: 8.218310158453412e-09 eV/Angstrom Maximum stress component: 1.2703740143147281e-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([[17.7487026081102, 2.5785101066083036e-17, -2.533664447133501e-36], [-8.8743513040551, 15.37082734283852, -2.8874316866907218e-36], [6.480787697053218e-35, -5.416994994644237e-35, 14.323023270585743]]) forces = [[-6.45350943e-10 -3.71429716e-11 -2.03901246e-10] [ 3.54842229e-10 -5.40318826e-10 -2.03901246e-10] [ 2.90508715e-10 5.77461797e-10 -2.03901246e-10] [ 6.45350943e-10 3.71429716e-11 -2.03901246e-10] [-3.54842229e-10 5.40318826e-10 -2.03901246e-10] [-2.90508715e-10 -5.77461797e-10 -2.03901246e-10] [ 2.90508715e-10 -5.77461797e-10 2.03901246e-10] [-6.45350943e-10 3.71429716e-11 2.03901246e-10] [ 3.54842229e-10 5.40318826e-10 2.03901246e-10] [-2.90508715e-10 5.77461797e-10 2.03901246e-10] [ 6.45350943e-10 -3.71429716e-11 2.03901246e-10] [-3.54842229e-10 -5.40318826e-10 2.03901246e-10] [ 7.89371310e-10 -3.66689463e-10 7.34223448e-12] [-7.71232650e-11 8.66960339e-10 7.34223448e-12] [-7.12248045e-10 -5.00270876e-10 7.34223448e-12] [-7.89371310e-10 3.66689463e-10 7.34223448e-12] [ 7.71232650e-11 -8.66960339e-10 7.34223448e-12] [ 7.12248045e-10 5.00270876e-10 7.34223448e-12] [-7.12248045e-10 5.00270876e-10 -7.34223448e-12] [ 7.89371310e-10 3.66689463e-10 -7.34223448e-12] [-7.71232650e-11 -8.66960339e-10 -7.34223448e-12] [ 7.12248045e-10 -5.00270876e-10 -7.34223448e-12] [-7.89371310e-10 -3.66689463e-10 -7.34223448e-12] [ 7.71232650e-11 8.66960339e-10 -7.34223448e-12] [-1.80912046e-10 9.75097161e-10 -4.11220652e-10] [-7.54002890e-10 -6.44223009e-10 -4.11220652e-10] [ 9.34914936e-10 -3.30874153e-10 -4.11220652e-10] [ 1.80912046e-10 -9.75097161e-10 -4.11220652e-10] [ 7.54002890e-10 6.44223009e-10 -4.11220652e-10] [-9.34914936e-10 3.30874153e-10 -4.11220652e-10] [ 9.34914936e-10 3.30874153e-10 4.11220652e-10] [-1.80912046e-10 -9.75097161e-10 4.11220652e-10] [-7.54002890e-10 6.44223009e-10 4.11220652e-10] [-9.34914936e-10 -3.30874153e-10 4.11220652e-10] [ 1.80912046e-10 9.75097161e-10 4.11220652e-10] [ 7.54002890e-10 -6.44223009e-10 4.11220652e-10] [ 4.54381830e-10 -2.00686162e-10 -7.73291843e-10] [-5.33916006e-11 4.93849289e-10 -7.73291843e-10] [-4.00990229e-10 -2.93163127e-10 -7.73291843e-10] [-4.54381830e-10 2.00686162e-10 -7.73291843e-10] [ 5.33916006e-11 -4.93849289e-10 -7.73291843e-10] [ 4.00990229e-10 2.93163127e-10 -7.73291843e-10] [-4.00990229e-10 2.93163127e-10 7.73291843e-10] [ 4.54381830e-10 2.00686162e-10 7.73291843e-10] [-5.33916006e-11 -4.93849289e-10 7.73291843e-10] [ 4.00990229e-10 -2.93163127e-10 7.73291843e-10] [-4.54381830e-10 -2.00686162e-10 7.73291843e-10] [ 5.33916006e-11 4.93849289e-10 7.73291843e-10] [-8.21831016e-09 -1.19394619e-26 1.17318098e-45] [ 4.10915508e-09 -7.11726537e-09 4.82085252e-28] [ 4.10915508e-09 7.11726537e-09 -2.51016936e-45] [ 8.21831016e-09 1.19394619e-26 -9.64170505e-28] [-4.10915508e-09 7.11726537e-09 -1.33698838e-45] [-4.10915508e-09 -7.11726537e-09 2.51016936e-45] [ 3.83062693e-25 6.72861834e-09 -1.81853948e-45] [-5.82715442e-09 -3.36430917e-09 -1.92834101e-27] [ 5.82715442e-09 -3.36430917e-09 7.74312496e-47] [-8.41855902e-25 -6.72861834e-09 1.81853948e-45] [ 5.82715442e-09 3.36430917e-09 9.64170505e-28] [-5.82715442e-09 3.36430917e-09 -7.74312496e-47] [-1.87773114e-09 -9.47185740e-10 -9.62006358e-10] [ 1.75915248e-09 -1.15257000e-09 -9.62006358e-10] [ 1.18578656e-10 2.09975574e-09 -9.62006358e-10] [ 1.87773114e-09 9.47185740e-10 -9.62006358e-10] [-1.75915248e-09 1.15257000e-09 -9.62006358e-10] [-1.18578656e-10 -2.09975574e-09 -9.62006358e-10] [ 1.18578656e-10 -2.09975574e-09 9.62006358e-10] [-1.87773114e-09 9.47185740e-10 9.62006358e-10] [ 1.75915248e-09 1.15257000e-09 9.62006358e-10] [-1.18578656e-10 2.09975574e-09 9.62006358e-10] [ 1.87773114e-09 -9.47185740e-10 9.62006358e-10] [-1.75915248e-09 -1.15257000e-09 9.62006358e-10]] stress = [-1.27037401e-11 -1.27037401e-11 9.48250838e-12 -4.29981468e-32 -7.44749749e-32 1.70618929e-27] energy per atom = -6.199056934687743 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0